Showing metabocard for CL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0) (HMDB0210713) (2024)

Record InformationVersion5.0StatusPredictedCreation Date2017-10-14 11:44:40 UTCUpdate Date2022-11-30 19:40:31 UTCHMDB IDHMDB0210713Secondary Accession NumbersNoneMetabolite IdentificationCommon NameCL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0)DescriptionCL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0) contains one chain of 10-methylundecanoic acid at the C1 position, one chain of octadecanoic acid at the C2 position, one chain of (9Z,11Z-octadecadienoyl) at the C3 position, one chain of 18-methyleicosanoic acid at the C4 position. Cardiolipins are known to be present in all mammalian cells especially cells with a high number of mitochondria. De novo synthesis of Cardiolipins begins with condensing phosphatidic acid (PA) with cytidine-5’-triphosphate (CTP) to form cytidine-diphosphate-1,2-diacyl-sn-glycerol (CDP- DG). Glycerol-3-phosphate is subsequently added to this newly formed CDP-DG molecule to form phosphatidylglycerol phosphate (PGP), which is immediately dephosphorylated to form PG. The final step is the process of condensing the PG molecule with another CDP-DG molecule to form a new cardiolipin, which is catalyzed by cardiolipin synthase. All new cardiolipins will immediately undergo a series remodeling resulting in the common cardiolipin compositions. (PMID:16442164 ). Cardiolipin synthase shows no selectivity for fatty acyl chains used in the de novo synthesis of cardiolipin (PMID:16442164 ). Tafazzin is an important enzyme in the remodeling of cardiolipins, and opposite to cardiolipin synthase, it shows strong acyl specificity. This suggest that the specificity in cardiolipin composition is achieved through the remodeling steps. Mutation in the tafazzin gene disrupts the remodeling of cardiolipin and is the cause of Barth syndrome (BTHS), a X-linked human disease (PMID: 16973164 ). BTHS patients seems to lack acyl specificity and as a result, there are many potential cardiolipin species that can exists (PMID: 16226238 ). Common fatty acyl chains determined through methods such as gas chromatography and high-performance liquid chromatography are used to generate various cardiolipins and a representative molecule is chosen from each variation.Structure

Showing metabocard for CL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0) (HMDB0210713) (1)

MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0210713 (CL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0))

1'-[1-10-methylundecanoyl,2-octadecanoyl-sn-glycero-3-phospho],3'-[1-(9Z,11Z-octadecadienoyl),2-18-methyleicosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0) Mrv1652310141713442D 100 99 0 0 1 0 999 V2000 28.9801 -8.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3984 -7.9046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.9258 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4528 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3440 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2253 -7.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5639 -7.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6598 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6987 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7374 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6210 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7762 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8926 -6.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4795 -6.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8473 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.9759 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8473 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9410 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9798 -9.8262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0186 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9022 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0574 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1458 -10.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7327 -10.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1285 -9.3528 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.1285 -8.5278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7090 -10.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0617 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0617 -4.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3476 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6335 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9194 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2053 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4912 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7770 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0629 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3488 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6347 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9205 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9205 -5.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1782 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1782 -7.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4641 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7500 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0358 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3217 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6076 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8935 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1794 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4653 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7512 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0371 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3229 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6088 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8947 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1806 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4665 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7524 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0383 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3430 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3430 -8.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6288 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9147 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2006 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4865 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7723 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0582 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3441 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6300 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8050 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0909 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2659 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5518 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8377 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1235 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4094 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6953 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9812 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4314 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4314 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7173 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0032 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2890 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5749 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8608 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1467 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4326 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7185 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0044 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2903 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5761 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1479 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4338 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7197 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0056 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2915 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5774 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5774 -10.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8632 -10.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 9 8 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 1 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 12 28 1 0 0 0 0 13 41 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 5 1 0 0 0 0 15 11 1 0 0 0 0 19 18 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 1 0 0 0 20 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 22 60 1 0 0 0 0 23 79 1 0 0 0 0 25 4 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 21 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 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3D MOL for HMDB0210713 (CL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0))

HMDB0210713 RDKit 3DCL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0)245244 0 0 0 0 0 0 0 0999 V2000 -9.7836 1.3139 4.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5977 0.4680 5.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7457 -0.9812 4.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9569 -1.1471 3.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0685 -2.6209 2.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2930 -2.9372 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1946 -2.4355 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4145 -3.1921 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5735 -4.6208 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7787 -5.3354 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6720 -4.8093 -1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8964 -5.1122 -3.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8161 -4.5989 -4.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6600 -3.1019 -4.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5769 -2.6171 -5.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 -3.2045 -4.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 -2.7138 -5.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0951 -1.2380 -5.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 -0.5710 -6.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -0.6156 -4.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 0.7977 -4.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 1.0291 -2.8764 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0879 2.4493 -2.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 3.3242 -2.9985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 4.9099 -2.7219 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.2818 5.1989 -1.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3195 4.9152 -2.8288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9192 6.0700 -3.7314 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 7.2306 -2.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 8.4648 -3.5583 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9069 9.0291 -4.6269 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 9.4504 -2.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 8.6671 -1.3782 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5886 8.9719 0.1797 P 0 0 0 0 0 5 0 0 0 0 0 0 1.8109 9.8233 0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 9.6450 1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 7.3708 0.8493 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1455 7.0483 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 5.6129 0.7635 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0503 5.5769 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 4.2721 0.3313 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8891 4.0901 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5246 5.1965 -0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5827 2.8167 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8170 1.6574 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5898 0.3595 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9391 0.3547 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9797 0.4796 2.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2549 -0.6873 2.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3600 -0.4936 4.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6980 -1.6005 5.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 -1.3146 6.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2306 -2.3785 7.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2896 -1.0998 7.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 4.9988 1.9882 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 3.9591 2.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 3.6718 1.0807 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 3.2192 3.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 3.9666 4.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 3.0456 5.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3477 1.8104 5.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 1.9322 5.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 0.5329 5.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 0.1354 3.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6154 0.8288 3.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 0.5807 1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8919 0.9672 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4689 2.2786 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7658 3.5255 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7249 4.6583 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 6.0170 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 6.3741 1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 7.7854 1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 8.0424 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 0.3024 -2.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 -0.8389 -1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 -1.1046 -1.5812 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 -1.7327 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 -2.7843 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 -3.8632 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 -4.7245 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 -5.8756 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6357 -6.7478 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 -7.2435 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 -8.1687 -1.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 -7.5132 -2.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2111 -8.3446 -3.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 -8.5321 -4.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 -7.3622 -5.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 -6.4310 -5.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 -5.6901 -4.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2124 -4.7457 -4.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9909 -4.0521 -3.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4147 -3.1900 -2.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6359 -2.5733 -2.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7443 -3.9846 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1856 -2.9932 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6908 0.7156 4.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0006 2.0295 5.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5478 1.9784 3.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5218 0.4561 6.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6376 0.9045 4.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5905 -1.4027 5.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8220 -1.4909 4.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1370 -0.6778 2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9372 -0.6793 2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9704 -2.9991 3.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1874 -3.1483 3.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2468 -2.4331 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4730 -3.9976 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0289 -1.3424 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6637 -2.6484 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3511 -5.1480 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9649 -6.4307 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7411 -5.3851 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 -3.7789 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8909 -4.6916 -3.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9241 -6.2316 -3.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 -5.1218 -3.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 -4.8453 -5.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5850 -2.5782 -4.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4216 -2.8338 -3.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8235 -2.9572 -6.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 -1.5152 -5.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 -4.3155 -4.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9854 -2.9196 -3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 -3.1330 -5.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 -2.9376 -6.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4326 1.2270 -4.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 1.2160 -5.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 0.5311 -2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 2.7675 -3.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 2.7512 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 4.7101 -3.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 6.9835 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9918 7.4393 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 8.2846 -3.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 9.8099 -4.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 10.2769 -2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 9.8044 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5231 9.7436 1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 7.4599 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7369 7.5964 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 5.0016 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 6.0601 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 6.2119 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6223 2.8815 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7365 2.6903 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 1.5606 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5299 1.8044 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7029 0.2637 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9934 -0.4628 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4037 -0.6492 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6482 1.0936 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6071 1.4130 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0452 0.3789 2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1816 -0.7261 2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6923 -1.6642 2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8638 0.4622 4.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4356 -0.4871 4.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6154 -1.5585 4.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1204 -2.5988 4.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3180 -0.3551 6.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 -1.9055 8.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9908 -3.1441 7.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 -2.7883 7.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4123 -1.2026 8.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9956 -1.7662 6.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6039 -0.0354 6.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 2.8496 3.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 2.2598 3.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0512 4.8602 4.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 4.2668 4.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 2.8773 5.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 3.7007 6.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 1.1568 6.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 1.1933 4.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 2.2770 6.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 2.6049 4.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 0.5472 5.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 -0.1884 5.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 0.5258 3.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -0.9532 3.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5894 1.9111 3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5698 0.3871 3.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 -0.5354 1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 1.0003 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6501 0.1868 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 0.7597 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7287 2.4506 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5240 2.3674 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8722 3.6685 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6509 3.5301 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8881 4.5979 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6859 4.5233 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0252 6.7660 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0832 6.0687 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 5.6679 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2093 6.3849 2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 8.4187 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 8.1094 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 7.5682 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 9.1376 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9770 7.6090 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 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3D SDF for HMDB0210713 (CL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0))

1'-[1-10-methylundecanoyl,2-octadecanoyl-sn-glycero-3-phospho],3'-[1-(9Z,11Z-octadecadienoyl),2-18-methyleicosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0) Mrv1652310141713442D 100 99 0 0 1 0 999 V2000 28.9801 -8.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3984 -7.9046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.9258 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4528 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3440 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2253 -7.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5639 -7.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6598 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6987 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7374 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6210 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7762 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8926 -6.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4795 -6.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8473 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.9759 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8473 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9410 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9798 -9.8262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0186 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9022 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0574 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1458 -10.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7327 -10.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1285 -9.3528 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.1285 -8.5278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7090 -10.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0617 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0617 -4.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3476 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6335 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9194 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2053 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4912 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7770 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0629 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3488 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6347 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9205 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9205 -5.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1782 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1782 -7.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4641 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7500 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0358 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3217 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6076 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8935 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1794 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4653 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7512 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0371 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3229 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6088 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8947 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1806 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4665 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7524 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0383 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3430 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3430 -8.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6288 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9147 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2006 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4865 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7723 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0582 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3441 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6300 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8050 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0909 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2659 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5518 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8377 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1235 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4094 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6953 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9812 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4314 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4314 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7173 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0032 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2890 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5749 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8608 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1467 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4326 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7185 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0044 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2903 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5761 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1479 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4338 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7197 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0056 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2915 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5774 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5774 -10.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8632 -10.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 9 8 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 1 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 12 28 1 0 0 0 0 13 41 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 5 1 0 0 0 0 15 11 1 0 0 0 0 19 18 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 1 0 0 0 20 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 22 60 1 0 0 0 0 23 79 1 0 0 0 0 25 4 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 21 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 97 99 1 0 0 0 0 99100 1 0 0 0 0M END> <DATABASE_ID>HMDB0210713> <DATABASE_NAME>hmdb> <SMILES>[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC> <INCHI_IDENTIFIER>InChI=1S/C78H148O17P2/c1-7-10-12-14-16-18-20-22-24-29-33-37-41-48-54-60-75(80)88-66-73(94-77(82)62-57-51-43-39-35-31-27-26-28-32-36-40-47-53-59-71(6)9-3)68-92-96(84,85)90-64-72(79)65-91-97(86,87)93-69-74(67-89-76(81)61-55-49-45-44-46-52-58-70(4)5)95-78(83)63-56-50-42-38-34-30-25-23-21-19-17-15-13-11-8-2/h18,20,22,24,70-74,79H,7-17,19,21,23,25-69H2,1-6H3,(H,84,85)(H,86,87)/b20-18-,24-22-/t71?,72-,73-,74-/m1/s1> <INCHI_KEY>YAMAFWODRJTFQK-PNEUWZPMSA-N> <FORMULA>C78H148O17P2> <MOLECULAR_WEIGHT>1419.973> <EXACT_MASS>1419.019177302> <JCHEM_ACCEPTOR_COUNT>9> <JCHEM_ATOM_COUNT>245> <JCHEM_AVERAGE_POLARIZABILITY>172.07617369856075> <JCHEM_BIOAVAILABILITY>0> <JCHEM_DONOR_COUNT>3> <JCHEM_FORMAL_CHARGE>0> <JCHEM_GHOSE_FILTER>0> <JCHEM_IUPAC>[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(10-methylundecanoyl)oxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(18-methylicosanoyl)oxy]-3-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphinic acid> <ALOGPS_LOGP>8.85> <JCHEM_LOGP>24.897017935666668> <ALOGPS_LOGS>-7.40> <JCHEM_MDDR_LIKE_RULE>0> <JCHEM_NUMBER_OF_RINGS>0> <JCHEM_PHYSIOLOGICAL_CHARGE>-2> <JCHEM_PKA>2.191804358217231> <JCHEM_PKA_STRONGEST_ACIDIC>1.589737614322373> <JCHEM_PKA_STRONGEST_BASIC>-3.4105029523385797> <JCHEM_POLAR_SURFACE_AREA>236.94999999999996> <JCHEM_REFRACTIVITY>395.2350999999999> <JCHEM_ROTATABLE_BOND_COUNT>79> <JCHEM_RULE_OF_FIVE>0> <ALOGPS_SOLUBILITY>5.61e-05 g/l> <JCHEM_TRADITIONAL_IUPAC>(2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(10-methylundecanoyl)oxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxy((2R)-2-[(18-methylicosanoyl)oxy]-3-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy)phosphinic acid> <JCHEM_VEBER_RULE>0$$$$

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See Also
Humberto Zaragoza Background Report, Location & Phone NumberShowing metabocard for CL(i-15:0/18:0/20:0/a-21:0) (HMDB0236651)Showing metabocard for CL(a-15:0/18:0/22:0/i-24:0) (HMDB0234402)Showing metabocard for CL(a-15:0/18:0/21:0/i-22:0) (HMDB0234375)

3D-SDF for HMDB0210713 (CL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0))

HMDB0210713 RDKit 3DCL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0)245244 0 0 0 0 0 0 0 0999 V2000 -9.7836 1.3139 4.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5977 0.4680 5.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7457 -0.9812 4.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9569 -1.1471 3.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0685 -2.6209 2.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2930 -2.9372 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1946 -2.4355 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4145 -3.1921 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5735 -4.6208 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7787 -5.3354 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6720 -4.8093 -1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8964 -5.1122 -3.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8161 -4.5989 -4.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6600 -3.1019 -4.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5769 -2.6171 -5.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 -3.2045 -4.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 -2.7138 -5.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0951 -1.2380 -5.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 -0.5710 -6.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -0.6156 -4.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 0.7977 -4.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 1.0291 -2.8764 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0879 2.4493 -2.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 3.3242 -2.9985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 4.9099 -2.7219 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.2818 5.1989 -1.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3195 4.9152 -2.8288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9192 6.0700 -3.7314 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 7.2306 -2.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 8.4648 -3.5583 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9069 9.0291 -4.6269 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 9.4504 -2.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 8.6671 -1.3782 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5886 8.9719 0.1797 P 0 0 0 0 0 5 0 0 0 0 0 0 1.8109 9.8233 0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 9.6450 1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 7.3708 0.8493 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1455 7.0483 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 5.6129 0.7635 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0503 5.5769 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 4.2721 0.3313 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8891 4.0901 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5246 5.1965 -0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5827 2.8167 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8170 1.6574 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5898 0.3595 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9391 0.3547 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9797 0.4796 2.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2549 -0.6873 2.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3600 -0.4936 4.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6980 -1.6005 5.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 -1.3146 6.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2306 -2.3785 7.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2896 -1.0998 7.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 4.9988 1.9882 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 3.9591 2.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 3.6718 1.0807 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 3.2192 3.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 3.9666 4.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 3.0456 5.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3477 1.8104 5.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 1.9322 5.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 0.5329 5.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 0.1354 3.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6154 0.8288 3.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 0.5807 1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8919 0.9672 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4689 2.2786 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7658 3.5255 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7249 4.6583 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 6.0170 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 6.3741 1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 7.7854 1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 8.0424 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 0.3024 -2.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 -0.8389 -1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 -1.1046 -1.5812 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 -1.7327 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 -2.7843 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 -3.8632 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 -4.7245 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 -5.8756 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6357 -6.7478 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 -7.2435 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 -8.1687 -1.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 -7.5132 -2.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2111 -8.3446 -3.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 -8.5321 -4.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 -7.3622 -5.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 -6.4310 -5.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 -5.6901 -4.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2124 -4.7457 -4.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9909 -4.0521 -3.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4147 -3.1900 -2.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6359 -2.5733 -2.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7443 -3.9846 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1856 -2.9932 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6908 0.7156 4.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0006 2.0295 5.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5478 1.9784 3.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5218 0.4561 6.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6376 0.9045 4.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5905 -1.4027 5.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8220 -1.4909 4.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1370 -0.6778 2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9372 -0.6793 2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9704 -2.9991 3.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1874 -3.1483 3.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2468 -2.4331 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4730 -3.9976 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0289 -1.3424 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6637 -2.6484 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3511 -5.1480 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9649 -6.4307 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7411 -5.3851 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 -3.7789 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8909 -4.6916 -3.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9241 -6.2316 -3.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 -5.1218 -3.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 -4.8453 -5.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5850 -2.5782 -4.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4216 -2.8338 -3.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8235 -2.9572 -6.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 -1.5152 -5.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 -4.3155 -4.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9854 -2.9196 -3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 -3.1330 -5.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 -2.9376 -6.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4326 1.2270 -4.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 1.2160 -5.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 0.5311 -2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 2.7675 -3.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 2.7512 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 4.7101 -3.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 6.9835 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9918 7.4393 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 8.2846 -3.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 9.8099 -4.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 10.2769 -2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 9.8044 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5231 9.7436 1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 7.4599 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7369 7.5964 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 5.0016 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 6.0601 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 6.2119 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6223 2.8815 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7365 2.6903 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 1.5606 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5299 1.8044 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7029 0.2637 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9934 -0.4628 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4037 -0.6492 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6482 1.0936 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6071 1.4130 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0452 0.3789 2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1816 -0.7261 2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6923 -1.6642 2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8638 0.4622 4.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4356 -0.4871 4.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6154 -1.5585 4.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1204 -2.5988 4.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3180 -0.3551 6.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 -1.9055 8.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9908 -3.1441 7.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 -2.7883 7.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4123 -1.2026 8.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9956 -1.7662 6.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6039 -0.0354 6.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 2.8496 3.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 2.2598 3.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0512 4.8602 4.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 4.2668 4.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 2.8773 5.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 3.7007 6.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 1.1568 6.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 1.1933 4.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 2.2770 6.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 2.6049 4.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 0.5472 5.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 -0.1884 5.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 0.5258 3.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -0.9532 3.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5894 1.9111 3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5698 0.3871 3.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 -0.5354 1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 1.0003 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6501 0.1868 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 0.7597 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7287 2.4506 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5240 2.3674 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8722 3.6685 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6509 3.5301 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8881 4.5979 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6859 4.5233 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0252 6.7660 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0832 6.0687 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 5.6679 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2093 6.3849 2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 8.4187 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 8.1094 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 7.5682 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 9.1376 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9770 7.6090 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 -1.1092 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3163 -2.1552 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1924 -2.2477 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 -3.2560 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -4.5348 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 -3.4637 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0187 -4.0861 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 -5.1001 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 -5.5075 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 -6.4960 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 -6.1368 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 -7.6180 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -7.8177 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -6.3681 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 -9.1083 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 -8.4077 -2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8169 -7.5038 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -6.4755 -2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2528 -8.1360 -2.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1442 -9.4257 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 -9.2578 -4.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4843 -9.1585 -4.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 -6.7556 -4.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9845 -7.7272 -6.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 -6.9714 -6.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 -5.6724 -6.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -6.2785 -3.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 -4.9939 -3.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9203 -5.4029 -5.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8023 -4.0290 -5.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7344 -3.3781 -4.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6872 -4.8169 -3.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8359 -2.3185 -3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2659 -2.1826 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1146 -1.8501 -2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2716 -3.4496 -1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9791 -4.6730 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5503 -4.5928 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1180 -3.2578 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 -3.0754 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -1.9900 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 34 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 39 55 1 0 55 56 1 0 56 57 2 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 22 75 1 0 75 76 1 0 76 77 2 0 76 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 94 96 1 0 96 97 1 0 1 98 1 0 1 99 1 0 1100 1 0 2101 1 0 2102 1 0 3103 1 0 3104 1 0 4105 1 0 4106 1 0 5107 1 0 5108 1 0 6109 1 0 6110 1 0 7111 1 0 8112 1 0 9113 1 0 10114 1 0 11115 1 0 11116 1 0 12117 1 0 12118 1 0 13119 1 0 13120 1 0 14121 1 0 14122 1 0 15123 1 0 15124 1 0 16125 1 0 16126 1 0 17127 1 0 17128 1 0 21129 1 0 21130 1 0 22131 1 6 23132 1 0 23133 1 0 27134 1 0 29135 1 0 29136 1 0 30137 1 6 31138 1 0 32139 1 0 32140 1 0 36141 1 0 38142 1 0 38143 1 0 39144 1 6 40145 1 0 40146 1 0 44147 1 0 44148 1 0 45149 1 0 45150 1 0 46151 1 0 46152 1 0 47153 1 0 47154 1 0 48155 1 0 48156 1 0 49157 1 0 49158 1 0 50159 1 0 50160 1 0 51161 1 0 51162 1 0 52163 1 0 53164 1 0 53165 1 0 53166 1 0 54167 1 0 54168 1 0 54169 1 0 58170 1 0 58171 1 0 59172 1 0 59173 1 0 60174 1 0 60175 1 0 61176 1 0 61177 1 0 62178 1 0 62179 1 0 63180 1 0 63181 1 0 64182 1 0 64183 1 0 65184 1 0 65185 1 0 66186 1 0 66187 1 0 67188 1 0 67189 1 0 68190 1 0 68191 1 0 69192 1 0 69193 1 0 70194 1 0 70195 1 0 71196 1 0 71197 1 0 72198 1 0 72199 1 0 73200 1 0 73201 1 0 74202 1 0 74203 1 0 74204 1 0 78205 1 0 78206 1 0 79207 1 0 79208 1 0 80209 1 0 80210 1 0 81211 1 0 81212 1 0 82213 1 0 82214 1 0 83215 1 0 83216 1 0 84217 1 0 84218 1 0 85219 1 0 85220 1 0 86221 1 0 86222 1 0 87223 1 0 87224 1 0 88225 1 0 88226 1 0 89227 1 0 89228 1 0 90229 1 0 90230 1 0 91231 1 0 91232 1 0 92233 1 0 92234 1 0 93235 1 0 93236 1 0 94237 1 0 95238 1 0 95239 1 0 95240 1 0 96241 1 0 96242 1 0 97243 1 0 97244 1 0 97245 1 0M END

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PDB for HMDB0210713 (CL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0))

HEADER PROTEIN 14-OCT-17 NONETITLE NULL COMPND MOLECULE: 1'-[1-10-methylundecanoyl,2-octadecanoyl-sn-glycerSOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 14-OCT-17 0 HETATM 1 C UNK 0 54.096 -16.519 0.000 0.00 0.00 C+0HETATM 2 C UNK 0 53.010 -14.755 0.000 0.00 0.00 C+0HETATM 3 C UNK 0 53.995 -12.932 0.000 0.00 0.00 C+0HETATM 4 O UNK 0 53.112 -18.342 0.000 0.00 0.00 O+0HETATM 5 O UNK 0 52.909 -11.168 0.000 0.00 0.00 O+0HETATM 6 O UNK 0 54.554 -14.223 0.000 0.00 0.00 O+0HETATM 7 H UNK 0 51.453 -14.080 0.000 0.00 0.00 H+0HETATM 8 C UNK 0 49.765 -8.809 0.000 0.00 0.00 C+0HETATM 9 C UNK 0 47.971 -9.845 0.000 0.00 0.00 C+0HETATM 10 C UNK 0 46.177 -8.809 0.000 0.00 0.00 C+0HETATM 11 O UNK 0 51.559 -9.845 0.000 0.00 0.00 O+0HETATM 12 O UNK 0 44.382 -9.845 0.000 0.00 0.00 O+0HETATM 13 O UNK 0 46.466 -11.369 0.000 0.00 0.00 O+0HETATM 14 H UNK 0 49.428 -11.448 0.000 0.00 0.00 H+0HETATM 15 P UNK 0 53.848 -9.088 0.000 0.00 0.00 P+0HETATM 16 O UNK 0 55.955 -9.688 0.000 0.00 0.00 O+0HETATM 17 O UNK 0 53.848 -6.668 0.000 0.00 0.00 O+0HETATM 18 C UNK 0 46.557 -17.306 0.000 0.00 0.00 C+0HETATM 19 C UNK 0 44.762 -18.342 0.000 0.00 0.00 C+0HETATM 20 C UNK 0 42.968 -17.306 0.000 0.00 0.00 C+0HETATM 21 O UNK 0 48.351 -18.342 0.000 0.00 0.00 O+0HETATM 22 O UNK 0 41.174 -18.342 0.000 0.00 0.00 O+0HETATM 23 O UNK 0 43.206 -19.918 0.000 0.00 0.00 O+0HETATM 24 H UNK 0 46.168 -19.997 0.000 0.00 0.00 H+0HETATM 25 P UNK 0 50.640 -17.459 0.000 0.00 0.00 P+0HETATM 26 O UNK 0 50.640 -15.919 0.000 0.00 0.00 O+0HETATM 27 O UNK 0 49.857 -19.431 0.000 0.00 0.00 O+0HETATM 28 C UNK 0 43.049 -9.075 0.000 0.00 0.00 C+0HETATM 29 O UNK 0 43.049 -7.635 0.000 0.00 0.00 O+0HETATM 30 C UNK 0 41.716 -9.846 0.000 0.00 0.00 C+0HETATM 31 C UNK 0 40.382 -9.075 0.000 0.00 0.00 C+0HETATM 32 C UNK 0 39.049 -9.846 0.000 0.00 0.00 C+0HETATM 33 C UNK 0 37.716 -9.075 0.000 0.00 0.00 C+0HETATM 34 C UNK 0 36.384 -9.846 0.000 0.00 0.00 C+0HETATM 35 C UNK 0 35.050 -9.075 0.000 0.00 0.00 C+0HETATM 36 C UNK 0 33.717 -9.846 0.000 0.00 0.00 C+0HETATM 37 C UNK 0 32.384 -9.075 0.000 0.00 0.00 C+0HETATM 38 C UNK 0 31.051 -9.846 0.000 0.00 0.00 C+0HETATM 39 C UNK 0 29.718 -9.075 0.000 0.00 0.00 C+0HETATM 40 C UNK 0 29.718 -10.615 0.000 0.00 0.00 C+0HETATM 41 C UNK 0 45.133 -12.139 0.000 0.00 0.00 C+0HETATM 42 O UNK 0 45.133 -13.578 0.000 0.00 0.00 O+0HETATM 43 C UNK 0 43.800 -11.367 0.000 0.00 0.00 C+0HETATM 44 C UNK 0 42.467 -12.139 0.000 0.00 0.00 C+0HETATM 45 C UNK 0 41.134 -11.367 0.000 0.00 0.00 C+0HETATM 46 C UNK 0 39.801 -12.139 0.000 0.00 0.00 C+0HETATM 47 C UNK 0 38.468 -11.367 0.000 0.00 0.00 C+0HETATM 48 C UNK 0 37.135 -12.139 0.000 0.00 0.00 C+0HETATM 49 C UNK 0 35.802 -11.367 0.000 0.00 0.00 C+0HETATM 50 C UNK 0 34.469 -12.139 0.000 0.00 0.00 C+0HETATM 51 C UNK 0 33.136 -11.367 0.000 0.00 0.00 C+0HETATM 52 C UNK 0 31.803 -12.139 0.000 0.00 0.00 C+0HETATM 53 C UNK 0 30.469 -11.367 0.000 0.00 0.00 C+0HETATM 54 C UNK 0 29.136 -12.139 0.000 0.00 0.00 C+0HETATM 55 C UNK 0 27.803 -11.367 0.000 0.00 0.00 C+0HETATM 56 C UNK 0 26.470 -12.139 0.000 0.00 0.00 C+0HETATM 57 C UNK 0 25.137 -11.367 0.000 0.00 0.00 C+0HETATM 58 C UNK 0 23.804 -12.139 0.000 0.00 0.00 C+0HETATM 59 C UNK 0 22.471 -11.367 0.000 0.00 0.00 C+0HETATM 60 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0HETATM 61 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0HETATM 62 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0HETATM 63 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0HETATM 64 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0HETATM 65 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0HETATM 66 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0HETATM 67 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0HETATM 68 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0HETATM 69 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0HETATM 70 C UNK 0 27.636 -17.572 0.000 0.00 0.00 C+0HETATM 71 C UNK 0 26.303 -18.343 0.000 0.00 0.00 C+0HETATM 72 C UNK 0 24.763 -18.343 0.000 0.00 0.00 C+0HETATM 73 C UNK 0 23.430 -17.572 0.000 0.00 0.00 C+0HETATM 74 C UNK 0 22.097 -18.343 0.000 0.00 0.00 C+0HETATM 75 C UNK 0 20.764 -17.572 0.000 0.00 0.00 C+0HETATM 76 C UNK 0 19.431 -18.343 0.000 0.00 0.00 C+0HETATM 77 C UNK 0 18.098 -17.572 0.000 0.00 0.00 C+0HETATM 78 C UNK 0 16.765 -18.343 0.000 0.00 0.00 C+0HETATM 79 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0HETATM 80 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0HETATM 81 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0HETATM 82 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0HETATM 83 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0HETATM 84 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0HETATM 85 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0HETATM 86 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0HETATM 87 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0HETATM 88 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0HETATM 89 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0HETATM 90 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0HETATM 91 C UNK 0 27.209 -19.917 0.000 0.00 0.00 C+0HETATM 92 C UNK 0 25.876 -20.688 0.000 0.00 0.00 C+0HETATM 93 C UNK 0 24.543 -19.917 0.000 0.00 0.00 C+0HETATM 94 C UNK 0 23.210 -20.688 0.000 0.00 0.00 C+0HETATM 95 C UNK 0 21.877 -19.917 0.000 0.00 0.00 C+0HETATM 96 C UNK 0 20.544 -20.688 0.000 0.00 0.00 C+0HETATM 97 C UNK 0 19.211 -19.917 0.000 0.00 0.00 C+0HETATM 98 C UNK 0 17.878 -20.688 0.000 0.00 0.00 C+0HETATM 99 C UNK 0 17.878 -19.148 0.000 0.00 0.00 C+0HETATM 100 C UNK 0 16.545 -19.919 0.000 0.00 0.00 C+0CONECT 1 2 4 CONECT 2 1 6 7 3 CONECT 3 2 5 CONECT 4 1 25 CONECT 5 3 15 CONECT 6 2 CONECT 7 2 CONECT 8 9 11 CONECT 9 8 13 14 10 CONECT 10 9 12 CONECT 11 8 15 CONECT 12 10 28 CONECT 13 9 41 CONECT 14 9 CONECT 15 16 17 5 11 CONECT 16 15 CONECT 17 15 CONECT 18 19 21 CONECT 19 18 23 24 20 CONECT 20 19 22 CONECT 21 18 25 CONECT 22 20 60 CONECT 23 19 79 CONECT 24 19 CONECT 25 4 26 27 21 CONECT 26 25 CONECT 27 25 CONECT 28 12 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 CONECT 41 13 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 CONECT 60 22 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 CONECT 79 23 80 81 CONECT 80 79 CONECT 81 79 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 100 CONECT 100 99 MASTER 0 0 0 0 0 0 0 0 100 0 198 0END

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3D PDB for HMDB0210713 (CL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0))

COMPND HMDB0210713HETATM 1 C1 UNL 1 -9.784 1.314 4.701 1.00 0.00 C HETATM 2 C2 UNL 1 -8.598 0.468 5.046 1.00 0.00 C HETATM 3 C3 UNL 1 -8.746 -0.981 4.633 1.00 0.00 C HETATM 4 C4 UNL 1 -8.957 -1.147 3.139 1.00 0.00 C HETATM 5 C5 UNL 1 -9.069 -2.621 2.874 1.00 0.00 C HETATM 6 C6 UNL 1 -9.293 -2.937 1.401 1.00 0.00 C HETATM 7 C7 UNL 1 -8.195 -2.436 0.572 1.00 0.00 C HETATM 8 C8 UNL 1 -7.415 -3.192 -0.194 1.00 0.00 C HETATM 9 C9 UNL 1 -7.574 -4.621 -0.291 1.00 0.00 C HETATM 10 C10 UNL 1 -6.779 -5.335 -1.056 1.00 0.00 C HETATM 11 C11 UNL 1 -5.672 -4.809 -1.879 1.00 0.00 C HETATM 12 C12 UNL 1 -5.896 -5.112 -3.348 1.00 0.00 C HETATM 13 C13 UNL 1 -4.816 -4.599 -4.239 1.00 0.00 C HETATM 14 C14 UNL 1 -4.660 -3.102 -4.166 1.00 0.00 C HETATM 15 C15 UNL 1 -3.577 -2.617 -5.111 1.00 0.00 C HETATM 16 C16 UNL 1 -2.220 -3.205 -4.795 1.00 0.00 C HETATM 17 C17 UNL 1 -1.177 -2.714 -5.767 1.00 0.00 C HETATM 18 C18 UNL 1 -1.095 -1.238 -5.660 1.00 0.00 C HETATM 19 O1 UNL 1 -0.687 -0.571 -6.622 1.00 0.00 O HETATM 20 O2 UNL 1 -1.473 -0.616 -4.487 1.00 0.00 O HETATM 21 C19 UNL 1 -1.418 0.798 -4.329 1.00 0.00 C HETATM 22 C20 UNL 1 -1.901 1.029 -2.876 1.00 0.00 C HETATM 23 C21 UNL 1 -2.088 2.449 -2.714 1.00 0.00 C HETATM 24 O3 UNL 1 -1.037 3.324 -2.999 1.00 0.00 O HETATM 25 P1 UNL 1 -1.634 4.910 -2.722 1.00 0.00 P HETATM 26 O4 UNL 1 -1.282 5.199 -1.259 1.00 0.00 O HETATM 27 O5 UNL 1 -3.319 4.915 -2.829 1.00 0.00 O HETATM 28 O6 UNL 1 -0.919 6.070 -3.731 1.00 0.00 O HETATM 29 C22 UNL 1 -0.906 7.231 -2.988 1.00 0.00 C HETATM 30 C23 UNL 1 -0.326 8.465 -3.558 1.00 0.00 C HETATM 31 O7 UNL 1 -0.907 9.029 -4.627 1.00 0.00 O HETATM 32 C24 UNL 1 -0.267 9.450 -2.306 1.00 0.00 C HETATM 33 O8 UNL 1 0.283 8.667 -1.378 1.00 0.00 O HETATM 34 P2 UNL 1 0.589 8.972 0.180 1.00 0.00 P HETATM 35 O9 UNL 1 1.811 9.823 0.363 1.00 0.00 O HETATM 36 O10 UNL 1 -0.692 9.645 1.002 1.00 0.00 O HETATM 37 O11 UNL 1 0.850 7.371 0.849 1.00 0.00 O HETATM 38 C25 UNL 1 2.145 7.048 0.607 1.00 0.00 C HETATM 39 C26 UNL 1 2.575 5.613 0.763 1.00 0.00 C HETATM 40 C27 UNL 1 4.050 5.577 0.431 1.00 0.00 C HETATM 41 O12 UNL 1 4.535 4.272 0.331 1.00 0.00 O HETATM 42 C28 UNL 1 5.889 4.090 -0.022 1.00 0.00 C HETATM 43 O13 UNL 1 6.525 5.196 -0.210 1.00 0.00 O HETATM 44 C29 UNL 1 6.583 2.817 -0.186 1.00 0.00 C HETATM 45 C30 UNL 1 5.817 1.657 0.377 1.00 0.00 C HETATM 46 C31 UNL 1 6.590 0.359 0.146 1.00 0.00 C HETATM 47 C32 UNL 1 7.939 0.355 0.770 1.00 0.00 C HETATM 48 C33 UNL 1 7.980 0.480 2.256 1.00 0.00 C HETATM 49 C34 UNL 1 7.255 -0.687 2.926 1.00 0.00 C HETATM 50 C35 UNL 1 7.360 -0.494 4.403 1.00 0.00 C HETATM 51 C36 UNL 1 6.698 -1.601 5.185 1.00 0.00 C HETATM 52 C37 UNL 1 6.862 -1.315 6.656 1.00 0.00 C HETATM 53 C38 UNL 1 6.231 -2.378 7.510 1.00 0.00 C HETATM 54 C39 UNL 1 8.290 -1.100 7.057 1.00 0.00 C HETATM 55 O14 UNL 1 2.372 4.999 1.988 1.00 0.00 O HETATM 56 C40 UNL 1 1.421 3.959 2.109 1.00 0.00 C HETATM 57 O15 UNL 1 0.759 3.672 1.081 1.00 0.00 O HETATM 58 C41 UNL 1 1.190 3.219 3.335 1.00 0.00 C HETATM 59 C42 UNL 1 0.456 3.967 4.430 1.00 0.00 C HETATM 60 C43 UNL 1 0.431 3.046 5.636 1.00 0.00 C HETATM 61 C44 UNL 1 -0.348 1.810 5.536 1.00 0.00 C HETATM 62 C45 UNL 1 -1.867 1.932 5.613 1.00 0.00 C HETATM 63 C46 UNL 1 -2.459 0.533 5.412 1.00 0.00 C HETATM 64 C47 UNL 1 -2.445 0.135 3.932 1.00 0.00 C HETATM 65 C48 UNL 1 -3.615 0.829 3.256 1.00 0.00 C HETATM 66 C49 UNL 1 -3.617 0.581 1.789 1.00 0.00 C HETATM 67 C50 UNL 1 -4.892 0.967 1.130 1.00 0.00 C HETATM 68 C51 UNL 1 -5.469 2.279 1.300 1.00 0.00 C HETATM 69 C52 UNL 1 -4.766 3.526 0.896 1.00 0.00 C HETATM 70 C53 UNL 1 -5.725 4.658 1.250 1.00 0.00 C HETATM 71 C54 UNL 1 -5.205 6.017 0.940 1.00 0.00 C HETATM 72 C55 UNL 1 -3.952 6.374 1.664 1.00 0.00 C HETATM 73 C56 UNL 1 -3.543 7.785 1.343 1.00 0.00 C HETATM 74 C57 UNL 1 -3.268 8.042 -0.104 1.00 0.00 C HETATM 75 O16 UNL 1 -0.981 0.302 -2.099 1.00 0.00 O HETATM 76 C58 UNL 1 -1.381 -0.839 -1.426 1.00 0.00 C HETATM 77 O17 UNL 1 -2.622 -1.105 -1.581 1.00 0.00 O HETATM 78 C59 UNL 1 -0.526 -1.733 -0.588 1.00 0.00 C HETATM 79 C60 UNL 1 -1.427 -2.784 -0.029 1.00 0.00 C HETATM 80 C61 UNL 1 -0.855 -3.863 0.785 1.00 0.00 C HETATM 81 C62 UNL 1 0.151 -4.725 0.041 1.00 0.00 C HETATM 82 C63 UNL 1 0.623 -5.876 0.865 1.00 0.00 C HETATM 83 C64 UNL 1 1.636 -6.748 0.162 1.00 0.00 C HETATM 84 C65 UNL 1 1.069 -7.243 -1.121 1.00 0.00 C HETATM 85 C66 UNL 1 1.981 -8.169 -1.900 1.00 0.00 C HETATM 86 C67 UNL 1 3.325 -7.513 -2.150 1.00 0.00 C HETATM 87 C68 UNL 1 4.211 -8.345 -3.013 1.00 0.00 C HETATM 88 C69 UNL 1 3.707 -8.532 -4.391 1.00 0.00 C HETATM 89 C70 UNL 1 3.418 -7.362 -5.216 1.00 0.00 C HETATM 90 C71 UNL 1 4.526 -6.431 -5.511 1.00 0.00 C HETATM 91 C72 UNL 1 5.141 -5.690 -4.367 1.00 0.00 C HETATM 92 C73 UNL 1 6.212 -4.746 -4.864 1.00 0.00 C HETATM 93 C74 UNL 1 6.991 -4.052 -3.849 1.00 0.00 C HETATM 94 C75 UNL 1 6.415 -3.190 -2.811 1.00 0.00 C HETATM 95 C76 UNL 1 7.636 -2.573 -2.000 1.00 0.00 C HETATM 96 C77 UNL 1 5.744 -3.985 -1.690 1.00 0.00 C HETATM 97 C78 UNL 1 5.186 -2.993 -0.672 1.00 0.00 C HETATM 98 H1 UNL 1 -10.691 0.716 4.537 1.00 0.00 H HETATM 99 H2 UNL 1 -10.001 2.030 5.554 1.00 0.00 H HETATM 100 H3 UNL 1 -9.548 1.978 3.848 1.00 0.00 H HETATM 101 H4 UNL 1 -8.522 0.456 6.161 1.00 0.00 H HETATM 102 H5 UNL 1 -7.638 0.905 4.698 1.00 0.00 H HETATM 103 H6 UNL 1 -9.591 -1.403 5.217 1.00 0.00 H HETATM 104 H7 UNL 1 -7.822 -1.491 4.958 1.00 0.00 H HETATM 105 H8 UNL 1 -8.137 -0.678 2.592 1.00 0.00 H HETATM 106 H9 UNL 1 -9.937 -0.679 2.900 1.00 0.00 H HETATM 107 H10 UNL 1 -9.970 -2.999 3.419 1.00 0.00 H HETATM 108 H11 UNL 1 -8.187 -3.148 3.249 1.00 0.00 H HETATM 109 H12 UNL 1 -10.247 -2.433 1.077 1.00 0.00 H HETATM 110 H13 UNL 1 -9.473 -3.998 1.299 1.00 0.00 H HETATM 111 H14 UNL 1 -8.029 -1.342 0.604 1.00 0.00 H HETATM 112 H15 UNL 1 -6.664 -2.648 -0.736 1.00 0.00 H HETATM 113 H16 UNL 1 -8.351 -5.148 0.263 1.00 0.00 H HETATM 114 H17 UNL 1 -6.965 -6.431 -1.073 1.00 0.00 H HETATM 115 H18 UNL 1 -4.741 -5.385 -1.550 1.00 0.00 H HETATM 116 H19 UNL 1 -5.447 -3.779 -1.656 1.00 0.00 H HETATM 117 H20 UNL 1 -6.891 -4.692 -3.614 1.00 0.00 H HETATM 118 H21 UNL 1 -5.924 -6.232 -3.437 1.00 0.00 H HETATM 119 H22 UNL 1 -3.870 -5.122 -3.944 1.00 0.00 H HETATM 120 H23 UNL 1 -4.995 -4.845 -5.305 1.00 0.00 H HETATM 121 H24 UNL 1 -5.585 -2.578 -4.461 1.00 0.00 H HETATM 122 H25 UNL 1 -4.422 -2.834 -3.128 1.00 0.00 H HETATM 123 H26 UNL 1 -3.823 -2.957 -6.160 1.00 0.00 H HETATM 124 H27 UNL 1 -3.488 -1.515 -5.075 1.00 0.00 H HETATM 125 H28 UNL 1 -2.228 -4.316 -4.843 1.00 0.00 H HETATM 126 H29 UNL 1 -1.985 -2.920 -3.752 1.00 0.00 H HETATM 127 H30 UNL 1 -0.172 -3.133 -5.546 1.00 0.00 H HETATM 128 H31 UNL 1 -1.436 -2.938 -6.816 1.00 0.00 H HETATM 129 H32 UNL 1 -0.433 1.227 -4.495 1.00 0.00 H HETATM 130 H33 UNL 1 -2.205 1.216 -5.001 1.00 0.00 H HETATM 131 H34 UNL 1 -2.920 0.531 -2.869 1.00 0.00 H HETATM 132 H35 UNL 1 -2.901 2.767 -3.436 1.00 0.00 H HETATM 133 H36 UNL 1 -2.562 2.751 -1.719 1.00 0.00 H HETATM 134 H37 UNL 1 -3.566 4.710 -3.762 1.00 0.00 H HETATM 135 H38 UNL 1 -0.430 6.984 -1.998 1.00 0.00 H HETATM 136 H39 UNL 1 -1.992 7.439 -2.672 1.00 0.00 H HETATM 137 H40 UNL 1 0.766 8.285 -3.770 1.00 0.00 H HETATM 138 H41 UNL 1 -1.479 9.810 -4.394 1.00 0.00 H HETATM 139 H42 UNL 1 0.385 10.277 -2.629 1.00 0.00 H HETATM 140 H43 UNL 1 -1.309 9.804 -2.113 1.00 0.00 H HETATM 141 H44 UNL 1 -0.523 9.744 1.988 1.00 0.00 H HETATM 142 H45 UNL 1 2.587 7.460 -0.326 1.00 0.00 H HETATM 143 H46 UNL 1 2.737 7.596 1.422 1.00 0.00 H HETATM 144 H47 UNL 1 1.973 5.002 -0.006 1.00 0.00 H HETATM 145 H48 UNL 1 4.647 6.060 1.262 1.00 0.00 H HETATM 146 H49 UNL 1 4.290 6.212 -0.451 1.00 0.00 H HETATM 147 H50 UNL 1 7.622 2.881 0.219 1.00 0.00 H HETATM 148 H51 UNL 1 6.737 2.690 -1.306 1.00 0.00 H HETATM 149 H52 UNL 1 4.871 1.561 -0.198 1.00 0.00 H HETATM 150 H53 UNL 1 5.530 1.804 1.432 1.00 0.00 H HETATM 151 H54 UNL 1 6.703 0.264 -0.940 1.00 0.00 H HETATM 152 H55 UNL 1 5.993 -0.463 0.567 1.00 0.00 H HETATM 153 H56 UNL 1 8.404 -0.649 0.535 1.00 0.00 H HETATM 154 H57 UNL 1 8.648 1.094 0.346 1.00 0.00 H HETATM 155 H58 UNL 1 7.607 1.413 2.677 1.00 0.00 H HETATM 156 H59 UNL 1 9.045 0.379 2.570 1.00 0.00 H HETATM 157 H60 UNL 1 6.182 -0.726 2.664 1.00 0.00 H HETATM 158 H61 UNL 1 7.692 -1.664 2.627 1.00 0.00 H HETATM 159 H62 UNL 1 6.864 0.462 4.700 1.00 0.00 H HETATM 160 H63 UNL 1 8.436 -0.487 4.678 1.00 0.00 H HETATM 161 H64 UNL 1 5.615 -1.559 4.955 1.00 0.00 H HETATM 162 H65 UNL 1 7.120 -2.599 4.984 1.00 0.00 H HETATM 163 H66 UNL 1 6.318 -0.355 6.874 1.00 0.00 H HETATM 164 H67 UNL 1 5.922 -1.906 8.470 1.00 0.00 H HETATM 165 H68 UNL 1 6.991 -3.144 7.752 1.00 0.00 H HETATM 166 H69 UNL 1 5.338 -2.788 7.020 1.00 0.00 H HETATM 167 H70 UNL 1 8.412 -1.203 8.155 1.00 0.00 H HETATM 168 H71 UNL 1 8.996 -1.766 6.520 1.00 0.00 H HETATM 169 H72 UNL 1 8.604 -0.035 6.841 1.00 0.00 H HETATM 170 H73 UNL 1 2.159 2.850 3.814 1.00 0.00 H HETATM 171 H74 UNL 1 0.620 2.260 3.120 1.00 0.00 H HETATM 172 H75 UNL 1 1.051 4.860 4.673 1.00 0.00 H HETATM 173 H76 UNL 1 -0.553 4.267 4.170 1.00 0.00 H HETATM 174 H77 UNL 1 1.498 2.877 5.975 1.00 0.00 H HETATM 175 H78 UNL 1 0.027 3.701 6.473 1.00 0.00 H HETATM 176 H79 UNL 1 -0.052 1.157 6.426 1.00 0.00 H HETATM 177 H80 UNL 1 -0.030 1.193 4.659 1.00 0.00 H HETATM 178 H81 UNL 1 -2.145 2.277 6.608 1.00 0.00 H HETATM 179 H82 UNL 1 -2.290 2.605 4.864 1.00 0.00 H HETATM 180 H83 UNL 1 -3.478 0.547 5.826 1.00 0.00 H HETATM 181 H84 UNL 1 -1.814 -0.188 5.935 1.00 0.00 H HETATM 182 H85 UNL 1 -1.536 0.526 3.496 1.00 0.00 H HETATM 183 H86 UNL 1 -2.490 -0.953 3.786 1.00 0.00 H HETATM 184 H87 UNL 1 -3.589 1.911 3.520 1.00 0.00 H HETATM 185 H88 UNL 1 -4.570 0.387 3.668 1.00 0.00 H HETATM 186 H89 UNL 1 -3.515 -0.535 1.648 1.00 0.00 H HETATM 187 H90 UNL 1 -2.716 1.000 1.290 1.00 0.00 H HETATM 188 H91 UNL 1 -5.650 0.187 1.452 1.00 0.00 H HETATM 189 H92 UNL 1 -4.820 0.760 0.004 1.00 0.00 H HETATM 190 H93 UNL 1 -5.729 2.451 2.416 1.00 0.00 H HETATM 191 H94 UNL 1 -6.524 2.367 0.857 1.00 0.00 H HETATM 192 H95 UNL 1 -3.872 3.669 1.483 1.00 0.00 H HETATM 193 H96 UNL 1 -4.651 3.530 -0.199 1.00 0.00 H HETATM 194 H97 UNL 1 -5.888 4.598 2.349 1.00 0.00 H HETATM 195 H98 UNL 1 -6.686 4.523 0.682 1.00 0.00 H HETATM 196 H99 UNL 1 -6.025 6.766 1.145 1.00 0.00 H HETATM 197 HA0 UNL 1 -5.083 6.069 -0.168 1.00 0.00 H HETATM 198 HA1 UNL 1 -3.124 5.668 1.478 1.00 0.00 H HETATM 199 HA2 UNL 1 -4.209 6.385 2.765 1.00 0.00 H HETATM 200 HA3 UNL 1 -4.428 8.419 1.616 1.00 0.00 H HETATM 201 HA4 UNL 1 -2.679 8.109 1.961 1.00 0.00 H HETATM 202 HA5 UNL 1 -2.271 7.568 -0.314 1.00 0.00 H HETATM 203 HA6 UNL 1 -3.094 9.138 -0.307 1.00 0.00 H HETATM 204 HA7 UNL 1 -3.977 7.609 -0.813 1.00 0.00 H HETATM 205 HA8 UNL 1 -0.179 -1.109 0.278 1.00 0.00 H HETATM 206 HA9 UNL 1 0.316 -2.155 -1.154 1.00 0.00 H HETATM 207 HB0 UNL 1 -2.192 -2.248 0.619 1.00 0.00 H HETATM 208 HB1 UNL 1 -2.069 -3.256 -0.816 1.00 0.00 H HETATM 209 HB2 UNL 1 -1.675 -4.535 1.113 1.00 0.00 H HETATM 210 HB3 UNL 1 -0.401 -3.464 1.737 1.00 0.00 H HETATM 211 HB4 UNL 1 1.019 -4.086 -0.219 1.00 0.00 H HETATM 212 HB5 UNL 1 -0.398 -5.100 -0.848 1.00 0.00 H HETATM 213 HB6 UNL 1 1.158 -5.508 1.791 1.00 0.00 H HETATM 214 HB7 UNL 1 -0.211 -6.496 1.269 1.00 0.00 H HETATM 215 HB8 UNL 1 2.554 -6.137 0.040 1.00 0.00 H HETATM 216 HB9 UNL 1 1.932 -7.618 0.787 1.00 0.00 H HETATM 217 HC0 UNL 1 0.149 -7.818 -0.907 1.00 0.00 H HETATM 218 HC1 UNL 1 0.770 -6.368 -1.739 1.00 0.00 H HETATM 219 HC2 UNL 1 2.071 -9.108 -1.321 1.00 0.00 H HETATM 220 HC3 UNL 1 1.483 -8.408 -2.846 1.00 0.00 H HETATM 221 HC4 UNL 1 3.817 -7.504 -1.125 1.00 0.00 H HETATM 222 HC5 UNL 1 3.239 -6.475 -2.451 1.00 0.00 H HETATM 223 HC6 UNL 1 5.253 -8.136 -2.875 1.00 0.00 H HETATM 224 HC7 UNL 1 4.144 -9.426 -2.532 1.00 0.00 H HETATM 225 HC8 UNL 1 2.840 -9.258 -4.348 1.00 0.00 H HETATM 226 HC9 UNL 1 4.484 -9.158 -4.955 1.00 0.00 H HETATM 227 HD0 UNL 1 2.540 -6.756 -4.808 1.00 0.00 H HETATM 228 HD1 UNL 1 2.985 -7.727 -6.210 1.00 0.00 H HETATM 229 HD2 UNL 1 5.391 -6.971 -6.023 1.00 0.00 H HETATM 230 HD3 UNL 1 4.240 -5.672 -6.309 1.00 0.00 H HETATM 231 HD4 UNL 1 5.604 -6.279 -3.587 1.00 0.00 H HETATM 232 HD5 UNL 1 4.316 -4.994 -3.999 1.00 0.00 H HETATM 233 HD6 UNL 1 6.920 -5.403 -5.452 1.00 0.00 H HETATM 234 HD7 UNL 1 5.802 -4.029 -5.621 1.00 0.00 H HETATM 235 HD8 UNL 1 7.734 -3.378 -4.425 1.00 0.00 H HETATM 236 HD9 UNL 1 7.687 -4.817 -3.315 1.00 0.00 H HETATM 237 HE0 UNL 1 5.836 -2.319 -3.131 1.00 0.00 H HETATM 238 HE1 UNL 1 7.266 -2.183 -1.041 1.00 0.00 H HETATM 239 HE2 UNL 1 8.115 -1.850 -2.659 1.00 0.00 H HETATM 240 HE3 UNL 1 8.272 -3.450 -1.820 1.00 0.00 H HETATM 241 HE4 UNL 1 4.979 -4.673 -2.001 1.00 0.00 H HETATM 242 HE5 UNL 1 6.550 -4.593 -1.178 1.00 0.00 H HETATM 243 HE6 UNL 1 4.118 -3.258 -0.426 1.00 0.00 H HETATM 244 HE7 UNL 1 5.790 -3.075 0.253 1.00 0.00 H HETATM 245 HE8 UNL 1 5.246 -1.990 -1.124 1.00 0.00 H CONECT 1 2 98 99 100CONECT 2 3 101 102CONECT 3 4 103 104CONECT 4 5 105 106CONECT 5 6 107 108CONECT 6 7 109 110CONECT 7 8 8 111CONECT 8 9 112CONECT 9 10 10 113CONECT 10 11 114CONECT 11 12 115 116CONECT 12 13 117 118CONECT 13 14 119 120CONECT 14 15 121 122CONECT 15 16 123 124CONECT 16 17 125 126CONECT 17 18 127 128CONECT 18 19 19 20CONECT 20 21CONECT 21 22 129 130CONECT 22 23 75 131CONECT 23 24 132 133CONECT 24 25CONECT 25 26 26 27 28CONECT 27 134CONECT 28 29CONECT 29 30 135 136CONECT 30 31 32 137CONECT 31 138CONECT 32 33 139 140CONECT 33 34CONECT 34 35 35 36 37CONECT 36 141CONECT 37 38CONECT 38 39 142 143CONECT 39 40 55 144CONECT 40 41 145 146CONECT 41 42CONECT 42 43 43 44CONECT 44 45 147 148CONECT 45 46 149 150CONECT 46 47 151 152CONECT 47 48 153 154CONECT 48 49 155 156CONECT 49 50 157 158CONECT 50 51 159 160CONECT 51 52 161 162CONECT 52 53 54 163CONECT 53 164 165 166CONECT 54 167 168 169CONECT 55 56CONECT 56 57 57 58CONECT 58 59 170 171CONECT 59 60 172 173CONECT 60 61 174 175CONECT 61 62 176 177CONECT 62 63 178 179CONECT 63 64 180 181CONECT 64 65 182 183CONECT 65 66 184 185CONECT 66 67 186 187CONECT 67 68 188 189CONECT 68 69 190 191CONECT 69 70 192 193CONECT 70 71 194 195CONECT 71 72 196 197CONECT 72 73 198 199CONECT 73 74 200 201CONECT 74 202 203 204CONECT 75 76CONECT 76 77 77 78CONECT 78 79 205 206CONECT 79 80 207 208CONECT 80 81 209 210CONECT 81 82 211 212CONECT 82 83 213 214CONECT 83 84 215 216CONECT 84 85 217 218CONECT 85 86 219 220CONECT 86 87 221 222CONECT 87 88 223 224CONECT 88 89 225 226CONECT 89 90 227 228CONECT 90 91 229 230CONECT 91 92 231 232CONECT 92 93 233 234CONECT 93 94 235 236CONECT 94 95 96 237CONECT 95 238 239 240CONECT 96 97 241 242CONECT 97 243 244 245END

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See Also
Adaptive thermostability of light-harvesting complexes in marine picocyanobacteria

SMILES for HMDB0210713 (CL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0))

[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC

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INCHI for HMDB0210713 (CL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0))

InChI=1S/C78H148O17P2/c1-7-10-12-14-16-18-20-22-24-29-33-37-41-48-54-60-75(80)88-66-73(94-77(82)62-57-51-43-39-35-31-27-26-28-32-36-40-47-53-59-71(6)9-3)68-92-96(84,85)90-64-72(79)65-91-97(86,87)93-69-74(67-89-76(81)61-55-49-45-44-46-52-58-70(4)5)95-78(83)63-56-50-42-38-34-30-25-23-21-19-17-15-13-11-8-2/h18,20,22,24,70-74,79H,7-17,19,21,23,25-69H2,1-6H3,(H,84,85)(H,86,87)/b20-18-,24-22-/t71?,72-,73-,74-/m1/s1

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Structure for HMDB0210713 (CL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0))

Showing metabocard for CL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0) (HMDB0210713) (2)

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3D Structure for HMDB0210713 (CL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0))

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Synonyms
ValueSource
[(2S)-2-Hydroxy-3-({hydroxy[(2R)-3-[(10-methylundecanoyl)oxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(18-methylicosanoyl)oxy]-3-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphinateHMDB
Chemical FormulaC78H148O17P2Average Molecular Weight1419.973Monoisotopic Molecular Weight1419.019177302IUPAC Name[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(10-methylundecanoyl)oxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(18-methylicosanoyl)oxy]-3-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphinic acidTraditional Name(2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(10-methylundecanoyl)oxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxy((2R)-2-[(18-methylicosanoyl)oxy]-3-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy)phosphinic acidCAS Registry NumberNot AvailableSMILES

[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC

InChI Identifier

InChI=1S/C78H148O17P2/c1-7-10-12-14-16-18-20-22-24-29-33-37-41-48-54-60-75(80)88-66-73(94-77(82)62-57-51-43-39-35-31-27-26-28-32-36-40-47-53-59-71(6)9-3)68-92-96(84,85)90-64-72(79)65-91-97(86,87)93-69-74(67-89-76(81)61-55-49-45-44-46-52-58-70(4)5)95-78(83)63-56-50-42-38-34-30-25-23-21-19-17-15-13-11-8-2/h18,20,22,24,70-74,79H,7-17,19,21,23,25-69H2,1-6H3,(H,84,85)(H,86,87)/b20-18-,24-22-/t71?,72-,73-,74-/m1/s1

InChI KeyYAMAFWODRJTFQK-PNEUWZPMSA-NChemical TaxonomyClassificationNot classifiedOntologyPhysiological effectDisposition

Biological location

Process

Naturally occurring process

Role

Biological role

Physical PropertiesStateNot AvailableExperimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot AvailablePredicted Molecular Properties
PropertyValueSource
logP8.85ALOGPS
logP24.9ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)1.59ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area236.95 ŲChemAxon
Rotatable Bond Count79ChemAxon
Refractivity395.24 m³·mol⁻¹ChemAxon
Polarizability172.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+384.26330932474
DeepCCS[M-H]-381.88930932474
DeepCCS[M-2H]-416.14230932474
DeepCCS[M+Na]+391.27330932474
Not Available
Showing metabocard for CL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0) (HMDB0210713) (2024)

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