Showing metabocard for CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)) (HMDB0059512)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-10-09 08:21:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:11:49 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0059512 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)) is a cardiolipin (CL). Cardiolipins are sometimes called 'double' phospholipids because they have four fatty acid tails, instead of the usual two. They are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,3-diacylglyerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains. CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)) contains one chain of (7Z,10Z,13Z,16Z,19Z-docosapentaenoyl) at the C1 position, two chains of (4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl) at the C2 and C3 positions, one chain of (4Z,7Z,10Z,13Z,16Z-docosapentaenoyl) at the C4 position fatty acids. 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 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 ). Cardiolipins (bisphosphatidyl glycerol) are an important component of the inner mitochondrial membrane, where they constitute about 20% of the total lipid. While most lipids are made in the endoplasmic reticulum, cardiolipin is synthesized on the matrix side of the inner mitochondrial membrane and are important for mitochondrial respiratory capacity. They are highly abundant in metabolically active cells (heart, muscle) and play an important role in the blood clotting process. Tafazzin is an important enzyme in the remodeling of cardiolipins, and in contrast to cardiolipin synthase, it shows strong acyl specificity. This suggests that the specificity in cardiolipin composition is achieved through the remodeling steps. Mutation in the tafazzin gene disrupts the remodeling of cardiolipins and is the cause of Barth syndrome (BTHS), an X-linked human disease (PMID: 16973164 ). BTHS patients seem to lack acyl specificity. As a result, there are many potential cardiolipin species that can exist (PMID: 16226238 ). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0059512 (CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)))
CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z))
Mrv1652308071921332D
119118 0 0 1 0 999 V2000
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M END
3D MOL for HMDB0059512 (CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)))HMDB0059512
RDKit 3D
CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16...
262261 0 0 0 0 0 0 0 0999 V2000
-4.1334 6.9839 10.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9039 2.7398 6.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0059512 (CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)))
CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z))
Mrv1652308071921332D
119118 0 0 1 0 999 V2000
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5.6813 -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
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7.5947 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8806 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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118119 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0059512
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OC[C@@]([H])(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C97H146O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-94(99)107-87-92(113-96(101)83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)89-111-115(103,104)109-85-91(98)86-110-116(105,106)112-90-93(114-97(102)84-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)88-108-95(100)82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-28,33-40,45-52,57-64,70-72,74-76,91-93,98H,5-8,12,16-20,29-32,41-44,53-56,65-69,73,77-90H2,1-4H3,(H,103,104)(H,105,106)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,49-45-,50-46-,51-47-,52-48-,61-57-,62-58-,63-59-,64-60-,74-70-,75-71-,76-72-/t91-,92+,93+/m0/s1
> <INCHI_KEY>
QQWCUANLICXCOQ-PZKVPAAASA-N
> <FORMULA>
C97H146O17P2
> <MOLECULAR_WEIGHT>
1646.166
> <EXACT_MASS>
1645.003527237
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
262
> <JCHEM_AVERAGE_POLARIZABILITY>
186.98788529554284
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]propoxy][(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
8.62
> <JCHEM_LOGP>
26.420488574666663
> <ALOGPS_LOGS>
-7.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.1918043581655877
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614258973
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797
> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999996
> <JCHEM_REFRACTIVITY>
505.09089999999935
> <JCHEM_ROTATABLE_BOND_COUNT>
80
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.47e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]propoxy((2S)-3-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0059512 (CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)))HMDB0059512
RDKit 3D
CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16...
262261 0 0 0 0 0 0 0 0999 V2000
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PDB for HMDB0059512 (CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)))HEADER PROTEIN 07-AUG-19 NONE TITLE NULL COMPND MOLECULE: CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-AUG-19 0 HETATM 1 C UNK 0 54.096 -16.519 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 53.010 -14.755 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 53.995 -12.932 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 53.112 -18.342 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 52.909 -11.168 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 54.554 -14.223 0.000 0.00 0.00 O+0 HETATM 7 H UNK 0 51.453 -14.080 0.000 0.00 0.00 H+0 HETATM 8 C UNK 0 49.765 -8.809 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 47.971 -9.845 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 46.176 -8.809 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 51.559 -9.845 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 44.382 -9.845 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 46.466 -11.369 0.000 0.00 0.00 O+0 HETATM 14 H UNK 0 49.428 -11.448 0.000 0.00 0.00 H+0 HETATM 15 P UNK 0 53.848 -9.088 0.000 0.00 0.00 P+0 HETATM 16 O UNK 0 55.955 -9.688 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 53.848 -6.668 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 46.557 -17.306 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 44.762 -18.342 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 42.968 -17.306 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 48.351 -18.342 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 41.174 -18.342 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 43.205 -19.918 0.000 0.00 0.00 O+0 HETATM 24 H UNK 0 46.168 -19.997 0.000 0.00 0.00 H+0 HETATM 25 P UNK 0 50.640 -17.459 0.000 0.00 0.00 P+0 HETATM 26 O UNK 0 50.640 -15.919 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 49.857 -19.431 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 43.049 -9.075 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 43.049 -7.635 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 41.716 -9.846 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 40.383 -9.075 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 39.050 -9.846 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 37.717 -9.075 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 36.384 -9.846 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 35.050 -9.075 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 33.510 -9.075 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 32.177 -9.846 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 30.844 -9.075 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 29.304 -9.075 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 27.971 -9.846 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 26.638 -9.075 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 25.098 -9.075 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 23.765 -9.846 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 22.432 -9.075 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 20.892 -9.075 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 19.559 -9.846 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 18.226 -9.075 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 16.686 -9.075 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 15.353 -9.846 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 14.020 -9.075 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 45.133 -12.139 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 45.133 -13.579 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 43.800 -11.367 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 42.467 -12.139 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 41.133 -11.367 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 39.593 -11.367 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 38.261 -12.139 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 36.928 -11.367 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 35.388 -11.367 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 34.055 -12.139 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 32.722 -11.367 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 31.182 -11.367 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 29.849 -12.139 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 28.516 -11.367 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 26.976 -11.367 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 25.643 -12.139 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 24.309 -11.367 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 22.770 -11.367 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 21.437 -12.139 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 20.104 -11.367 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 18.564 -11.367 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 17.231 -12.139 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 15.897 -11.367 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 34.301 -18.343 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 32.968 -17.572 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 31.635 -18.343 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 30.095 -18.343 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 28.762 -17.572 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 27.429 -18.343 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 25.889 -18.343 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 24.556 -17.572 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 23.223 -18.343 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 21.683 -18.343 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 20.350 -17.572 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 19.017 -18.343 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 17.477 -18.343 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 16.144 -17.572 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 14.811 -18.343 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 13.271 -18.343 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 11.938 -17.572 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 10.605 -18.343 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 36.333 -19.917 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 35.000 -20.688 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 33.667 -19.917 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 32.127 -19.917 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 30.794 -20.688 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 29.461 -19.917 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 27.921 -19.917 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 26.588 -20.688 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 25.255 -19.917 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 23.715 -19.917 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 22.382 -20.688 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 21.049 -19.917 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 19.509 -19.917 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 18.176 -20.688 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 16.843 -19.917 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 15.510 -20.688 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 14.177 -19.917 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 12.844 -20.688 0.000 0.00 0.00 C+0 CONECT 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 51 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 74 CONECT 23 19 97 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 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 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 CONECT 51 13 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 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 CONECT 74 22 75 76 CONECT 75 74 CONECT 76 74 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 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 CONECT 97 23 98 99 CONECT 98 97 CONECT 99 97 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 109 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 115 CONECT 115 114 116 CONECT 116 115 117 CONECT 117 116 118 CONECT 118 117 119 CONECT 119 118 MASTER 0 0 0 0 0 0 0 0 119 0 236 0 END 3D PDB for HMDB0059512 (CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)))COMPND HMDB0059512 HETATM 1 C1 UNL 1 -4.133 6.984 10.573 1.00 0.00 C HETATM 2 C2 UNL 1 -2.686 6.491 10.849 1.00 0.00 C HETATM 3 C3 UNL 1 -2.689 5.104 11.283 1.00 0.00 C HETATM 4 C4 UNL 1 -2.123 4.076 10.669 1.00 0.00 C HETATM 5 C5 UNL 1 -1.398 4.317 9.394 1.00 0.00 C HETATM 6 C6 UNL 1 -1.992 3.574 8.263 1.00 0.00 C HETATM 7 C7 UNL 1 -1.342 2.733 7.561 1.00 0.00 C HETATM 8 C8 UNL 1 0.096 2.390 7.782 1.00 0.00 C HETATM 9 C9 UNL 1 0.904 2.740 6.614 1.00 0.00 C HETATM 10 C10 UNL 1 1.559 1.893 5.889 1.00 0.00 C HETATM 11 C11 UNL 1 1.551 0.443 6.195 1.00 0.00 C HETATM 12 C12 UNL 1 2.985 -0.006 6.331 1.00 0.00 C HETATM 13 C13 UNL 1 3.523 -0.970 5.580 1.00 0.00 C HETATM 14 C14 UNL 1 2.659 -1.628 4.569 1.00 0.00 C HETATM 15 C15 UNL 1 3.183 -1.507 3.215 1.00 0.00 C HETATM 16 C16 UNL 1 3.333 -2.586 2.400 1.00 0.00 C HETATM 17 C17 UNL 1 2.990 -3.908 2.799 1.00 0.00 C HETATM 18 C18 UNL 1 3.772 -5.083 2.861 1.00 0.00 C HETATM 19 C19 UNL 1 4.954 -5.363 2.508 1.00 0.00 C HETATM 20 C20 UNL 1 5.903 -4.390 1.861 1.00 0.00 C HETATM 21 C21 UNL 1 6.180 -4.913 0.481 1.00 0.00 C HETATM 22 C22 UNL 1 7.213 -4.195 -0.261 1.00 0.00 C HETATM 23 O1 UNL 1 8.099 -3.522 0.245 1.00 0.00 O HETATM 24 O2 UNL 1 7.188 -4.295 -1.639 1.00 0.00 O HETATM 25 C23 UNL 1 8.040 -3.817 -2.606 1.00 0.00 C HETATM 26 C24 UNL 1 7.321 -4.005 -3.997 1.00 0.00 C HETATM 27 C25 UNL 1 6.363 -2.834 -4.092 1.00 0.00 C HETATM 28 O3 UNL 1 5.645 -2.795 -5.280 1.00 0.00 O HETATM 29 P1 UNL 1 4.647 -1.411 -5.150 1.00 0.00 P HETATM 30 O4 UNL 1 3.462 -1.859 -4.291 1.00 0.00 O HETATM 31 O5 UNL 1 5.474 -0.231 -4.244 1.00 0.00 O HETATM 32 O6 UNL 1 4.191 -0.763 -6.590 1.00 0.00 O HETATM 33 C26 UNL 1 4.006 -1.669 -7.623 1.00 0.00 C HETATM 34 C27 UNL 1 3.476 -0.852 -8.839 1.00 0.00 C HETATM 35 O7 UNL 1 3.164 -1.683 -9.877 1.00 0.00 O HETATM 36 C28 UNL 1 2.420 0.072 -8.336 1.00 0.00 C HETATM 37 O8 UNL 1 1.926 0.925 -9.300 1.00 0.00 O HETATM 38 P2 UNL 1 0.745 1.932 -8.515 1.00 0.00 P HETATM 39 O9 UNL 1 -0.620 1.500 -8.956 1.00 0.00 O HETATM 40 O10 UNL 1 1.025 3.546 -8.850 1.00 0.00 O HETATM 41 O11 UNL 1 0.888 1.595 -6.851 1.00 0.00 O HETATM 42 C29 UNL 1 -0.164 2.037 -6.103 1.00 0.00 C HETATM 43 C30 UNL 1 0.015 1.690 -4.660 1.00 0.00 C HETATM 44 C31 UNL 1 0.085 0.172 -4.531 1.00 0.00 C HETATM 45 O12 UNL 1 -1.231 -0.229 -4.762 1.00 0.00 O HETATM 46 C32 UNL 1 -1.794 -1.484 -4.765 1.00 0.00 C HETATM 47 O13 UNL 1 -1.073 -2.450 -4.566 1.00 0.00 O HETATM 48 C33 UNL 1 -3.253 -1.548 -5.003 1.00 0.00 C HETATM 49 C34 UNL 1 -4.134 -1.542 -3.810 1.00 0.00 C HETATM 50 C35 UNL 1 -3.838 -0.491 -2.767 1.00 0.00 C HETATM 51 C36 UNL 1 -2.677 -0.814 -1.911 1.00 0.00 C HETATM 52 C37 UNL 1 -2.311 0.366 -0.999 1.00 0.00 C HETATM 53 C38 UNL 1 -1.280 -0.077 -0.052 1.00 0.00 C HETATM 54 C39 UNL 1 -1.368 0.018 1.232 1.00 0.00 C HETATM 55 C40 UNL 1 -2.544 0.616 1.934 1.00 0.00 C HETATM 56 C41 UNL 1 -3.247 -0.369 2.742 1.00 0.00 C HETATM 57 C42 UNL 1 -4.527 -0.675 2.660 1.00 0.00 C HETATM 58 C43 UNL 1 -5.392 0.027 1.673 1.00 0.00 C HETATM 59 C44 UNL 1 -6.494 0.702 2.415 1.00 0.00 C HETATM 60 C45 UNL 1 -6.664 2.001 2.501 1.00 0.00 C HETATM 61 C46 UNL 1 -5.774 2.983 1.870 1.00 0.00 C HETATM 62 C47 UNL 1 -6.497 3.884 0.966 1.00 0.00 C HETATM 63 C48 UNL 1 -6.510 5.185 1.172 1.00 0.00 C HETATM 64 C49 UNL 1 -5.819 5.839 2.324 1.00 0.00 C HETATM 65 C50 UNL 1 -6.886 6.570 3.074 1.00 0.00 C HETATM 66 C51 UNL 1 -6.790 7.851 3.325 1.00 0.00 C HETATM 67 C52 UNL 1 -5.679 8.715 2.940 1.00 0.00 C HETATM 68 C53 UNL 1 -6.106 9.856 2.019 1.00 0.00 C HETATM 69 O14 UNL 1 1.215 2.327 -4.185 1.00 0.00 O HETATM 70 C54 UNL 1 1.091 3.149 -3.075 1.00 0.00 C HETATM 71 O15 UNL 1 -0.174 3.192 -2.638 1.00 0.00 O HETATM 72 C55 UNL 1 2.014 3.941 -2.320 1.00 0.00 C HETATM 73 C56 UNL 1 3.163 4.615 -2.881 1.00 0.00 C HETATM 74 C57 UNL 1 4.317 3.937 -3.454 1.00 0.00 C HETATM 75 C58 UNL 1 5.479 4.067 -2.767 1.00 0.00 C HETATM 76 C59 UNL 1 5.456 4.851 -1.501 1.00 0.00 C HETATM 77 C60 UNL 1 6.072 4.017 -0.439 1.00 0.00 C HETATM 78 C61 UNL 1 7.000 4.365 0.370 1.00 0.00 C HETATM 79 C62 UNL 1 7.691 5.636 0.493 1.00 0.00 C HETATM 80 C63 UNL 1 7.481 6.730 -0.401 1.00 0.00 C HETATM 81 C64 UNL 1 6.869 7.824 -0.058 1.00 0.00 C HETATM 82 C65 UNL 1 6.287 8.198 1.173 1.00 0.00 C HETATM 83 C66 UNL 1 6.282 7.495 2.406 1.00 0.00 C HETATM 84 C67 UNL 1 5.181 6.993 2.938 1.00 0.00 C HETATM 85 C68 UNL 1 3.813 7.089 2.318 1.00 0.00 C HETATM 86 C69 UNL 1 3.280 5.726 2.061 1.00 0.00 C HETATM 87 C70 UNL 1 2.176 5.220 2.577 1.00 0.00 C HETATM 88 C71 UNL 1 1.284 5.899 3.477 1.00 0.00 C HETATM 89 C72 UNL 1 -0.101 6.147 3.183 1.00 0.00 C HETATM 90 C73 UNL 1 -0.848 5.927 2.154 1.00 0.00 C HETATM 91 C74 UNL 1 -0.390 5.308 0.899 1.00 0.00 C HETATM 92 C75 UNL 1 -0.748 6.352 -0.208 1.00 0.00 C HETATM 93 O16 UNL 1 6.769 -5.210 -4.042 1.00 0.00 O HETATM 94 C76 UNL 1 6.661 -6.377 -4.622 1.00 0.00 C HETATM 95 O17 UNL 1 7.345 -6.614 -5.639 1.00 0.00 O HETATM 96 C77 UNL 1 5.734 -7.497 -4.124 1.00 0.00 C HETATM 97 C78 UNL 1 4.948 -6.819 -3.011 1.00 0.00 C HETATM 98 C79 UNL 1 4.041 -7.663 -2.267 1.00 0.00 C HETATM 99 C80 UNL 1 2.767 -7.597 -2.056 1.00 0.00 C HETATM 100 C81 UNL 1 1.772 -6.634 -2.509 1.00 0.00 C HETATM 101 C82 UNL 1 2.130 -5.590 -3.446 1.00 0.00 C HETATM 102 C83 UNL 1 1.526 -5.469 -4.610 1.00 0.00 C HETATM 103 C84 UNL 1 0.426 -6.360 -5.047 1.00 0.00 C HETATM 104 C85 UNL 1 -0.768 -5.499 -5.399 1.00 0.00 C HETATM 105 C86 UNL 1 -1.847 -5.527 -4.718 1.00 0.00 C HETATM 106 C87 UNL 1 -2.108 -6.394 -3.497 1.00 0.00 C HETATM 107 C88 UNL 1 -2.197 -5.466 -2.340 1.00 0.00 C HETATM 108 C89 UNL 1 -3.204 -5.265 -1.579 1.00 0.00 C HETATM 109 C90 UNL 1 -4.503 -5.938 -1.718 1.00 0.00 C HETATM 110 C91 UNL 1 -4.812 -6.609 -0.399 1.00 0.00 C HETATM 111 C92 UNL 1 -5.828 -6.169 0.311 1.00 0.00 C HETATM 112 C93 UNL 1 -6.701 -5.055 -0.073 1.00 0.00 C HETATM 113 C94 UNL 1 -8.140 -5.516 -0.149 1.00 0.00 C HETATM 114 C95 UNL 1 -8.670 -5.995 1.205 1.00 0.00 C HETATM 115 C96 UNL 1 -10.130 -6.385 0.966 1.00 0.00 C HETATM 116 C97 UNL 1 -10.879 -5.170 0.464 1.00 0.00 C HETATM 117 H1 UNL 1 -4.680 7.032 11.551 1.00 0.00 H HETATM 118 H2 UNL 1 -4.636 6.346 9.838 1.00 0.00 H HETATM 119 H3 UNL 1 -4.121 8.022 10.171 1.00 0.00 H HETATM 120 H4 UNL 1 -2.409 7.158 11.752 1.00 0.00 H HETATM 121 H5 UNL 1 -2.042 6.839 10.078 1.00 0.00 H HETATM 122 H6 UNL 1 -3.203 4.890 12.237 1.00 0.00 H HETATM 123 H7 UNL 1 -2.192 3.090 11.107 1.00 0.00 H HETATM 124 H8 UNL 1 -1.547 5.392 9.123 1.00 0.00 H HETATM 125 H9 UNL 1 -0.311 4.224 9.518 1.00 0.00 H HETATM 126 H10 UNL 1 -3.073 3.746 7.999 1.00 0.00 H HETATM 127 H11 UNL 1 -1.836 2.198 6.706 1.00 0.00 H HETATM 128 H12 UNL 1 0.061 1.312 8.063 1.00 0.00 H HETATM 129 H13 UNL 1 0.556 2.867 8.660 1.00 0.00 H HETATM 130 H14 UNL 1 0.944 3.806 6.354 1.00 0.00 H HETATM 131 H15 UNL 1 2.149 2.256 5.008 1.00 0.00 H HETATM 132 H16 UNL 1 1.132 0.179 7.186 1.00 0.00 H HETATM 133 H17 UNL 1 1.005 -0.027 5.371 1.00 0.00 H HETATM 134 H18 UNL 1 3.588 0.470 7.064 1.00 0.00 H HETATM 135 H19 UNL 1 4.554 -1.300 5.653 1.00 0.00 H HETATM 136 H20 UNL 1 1.592 -1.521 4.665 1.00 0.00 H HETATM 137 H21 UNL 1 2.799 -2.747 4.925 1.00 0.00 H HETATM 138 H22 UNL 1 3.473 -0.557 2.791 1.00 0.00 H HETATM 139 H23 UNL 1 3.720 -2.344 1.404 1.00 0.00 H HETATM 140 H24 UNL 1 2.313 -3.877 3.721 1.00 0.00 H HETATM 141 H25 UNL 1 2.064 -4.181 2.030 1.00 0.00 H HETATM 142 H26 UNL 1 3.249 -6.011 3.359 1.00 0.00 H HETATM 143 H27 UNL 1 5.370 -6.410 2.670 1.00 0.00 H HETATM 144 H28 UNL 1 5.685 -3.358 1.986 1.00 0.00 H HETATM 145 H29 UNL 1 6.882 -4.568 2.419 1.00 0.00 H HETATM 146 H30 UNL 1 6.480 -5.990 0.614 1.00 0.00 H HETATM 147 H31 UNL 1 5.254 -4.924 -0.146 1.00 0.00 H HETATM 148 H32 UNL 1 8.267 -2.747 -2.492 1.00 0.00 H HETATM 149 H33 UNL 1 8.998 -4.371 -2.620 1.00 0.00 H HETATM 150 H34 UNL 1 8.119 -3.772 -4.754 1.00 0.00 H HETATM 151 H35 UNL 1 5.675 -2.850 -3.206 1.00 0.00 H HETATM 152 H36 UNL 1 6.904 -1.863 -4.001 1.00 0.00 H HETATM 153 H37 UNL 1 6.138 0.236 -4.803 1.00 0.00 H HETATM 154 H38 UNL 1 4.999 -2.046 -7.905 1.00 0.00 H HETATM 155 H39 UNL 1 3.306 -2.451 -7.391 1.00 0.00 H HETATM 156 H40 UNL 1 4.383 -0.276 -9.170 1.00 0.00 H HETATM 157 H41 UNL 1 2.249 -1.640 -10.227 1.00 0.00 H HETATM 158 H42 UNL 1 1.618 -0.450 -7.767 1.00 0.00 H HETATM 159 H43 UNL 1 2.951 0.720 -7.556 1.00 0.00 H HETATM 160 H44 UNL 1 0.905 4.038 -7.990 1.00 0.00 H HETATM 161 H45 UNL 1 -1.084 1.557 -6.530 1.00 0.00 H HETATM 162 H46 UNL 1 -0.289 3.156 -6.136 1.00 0.00 H HETATM 163 H47 UNL 1 -0.888 1.994 -4.085 1.00 0.00 H HETATM 164 H48 UNL 1 0.400 -0.125 -3.507 1.00 0.00 H HETATM 165 H49 UNL 1 0.762 -0.302 -5.236 1.00 0.00 H HETATM 166 H50 UNL 1 -3.485 -2.520 -5.553 1.00 0.00 H HETATM 167 H51 UNL 1 -3.525 -0.757 -5.750 1.00 0.00 H HETATM 168 H52 UNL 1 -5.186 -1.374 -4.198 1.00 0.00 H HETATM 169 H53 UNL 1 -4.218 -2.544 -3.312 1.00 0.00 H HETATM 170 H54 UNL 1 -4.739 -0.343 -2.123 1.00 0.00 H HETATM 171 H55 UNL 1 -3.707 0.511 -3.270 1.00 0.00 H HETATM 172 H56 UNL 1 -3.034 -1.634 -1.179 1.00 0.00 H HETATM 173 H57 UNL 1 -1.799 -1.248 -2.375 1.00 0.00 H HETATM 174 H58 UNL 1 -1.802 1.105 -1.691 1.00 0.00 H HETATM 175 H59 UNL 1 -3.228 0.735 -0.594 1.00 0.00 H HETATM 176 H60 UNL 1 -0.371 -0.517 -0.466 1.00 0.00 H HETATM 177 H61 UNL 1 -0.557 -0.350 1.894 1.00 0.00 H HETATM 178 H62 UNL 1 -3.113 1.254 1.281 1.00 0.00 H HETATM 179 H63 UNL 1 -2.104 1.362 2.700 1.00 0.00 H HETATM 180 H64 UNL 1 -2.665 -0.921 3.502 1.00 0.00 H HETATM 181 H65 UNL 1 -4.945 -1.445 3.321 1.00 0.00 H HETATM 182 H66 UNL 1 -4.887 0.631 0.978 1.00 0.00 H HETATM 183 H67 UNL 1 -5.856 -0.857 1.089 1.00 0.00 H HETATM 184 H68 UNL 1 -7.233 0.074 2.947 1.00 0.00 H HETATM 185 H69 UNL 1 -7.517 2.400 3.069 1.00 0.00 H HETATM 186 H70 UNL 1 -5.028 2.442 1.219 1.00 0.00 H HETATM 187 H71 UNL 1 -5.231 3.472 2.704 1.00 0.00 H HETATM 188 H72 UNL 1 -7.041 3.503 0.090 1.00 0.00 H HETATM 189 H73 UNL 1 -7.037 5.843 0.490 1.00 0.00 H HETATM 190 H74 UNL 1 -5.077 6.558 1.895 1.00 0.00 H HETATM 191 H75 UNL 1 -5.363 5.153 3.001 1.00 0.00 H HETATM 192 H76 UNL 1 -7.739 5.971 3.388 1.00 0.00 H HETATM 193 H77 UNL 1 -7.644 8.280 3.889 1.00 0.00 H HETATM 194 H78 UNL 1 -5.422 9.280 3.920 1.00 0.00 H HETATM 195 H79 UNL 1 -4.749 8.255 2.614 1.00 0.00 H HETATM 196 H80 UNL 1 -6.620 9.452 1.130 1.00 0.00 H HETATM 197 H81 UNL 1 -5.199 10.431 1.691 1.00 0.00 H HETATM 198 H82 UNL 1 -6.744 10.539 2.612 1.00 0.00 H HETATM 199 H83 UNL 1 2.407 3.261 -1.472 1.00 0.00 H HETATM 200 H84 UNL 1 1.463 4.717 -1.676 1.00 0.00 H HETATM 201 H85 UNL 1 3.426 5.620 -2.413 1.00 0.00 H HETATM 202 H86 UNL 1 2.666 5.143 -3.883 1.00 0.00 H HETATM 203 H87 UNL 1 4.237 3.381 -4.360 1.00 0.00 H HETATM 204 H88 UNL 1 6.371 3.624 -3.124 1.00 0.00 H HETATM 205 H89 UNL 1 5.832 5.814 -1.709 1.00 0.00 H HETATM 206 H90 UNL 1 4.360 4.952 -1.200 1.00 0.00 H HETATM 207 H91 UNL 1 5.670 2.985 -0.364 1.00 0.00 H HETATM 208 H92 UNL 1 7.352 3.581 1.101 1.00 0.00 H HETATM 209 H93 UNL 1 7.903 5.908 1.553 1.00 0.00 H HETATM 210 H94 UNL 1 8.808 5.303 0.232 1.00 0.00 H HETATM 211 H95 UNL 1 7.882 6.718 -1.466 1.00 0.00 H HETATM 212 H96 UNL 1 6.786 8.622 -0.865 1.00 0.00 H HETATM 213 H97 UNL 1 6.836 9.221 1.443 1.00 0.00 H HETATM 214 H98 UNL 1 5.277 8.694 0.929 1.00 0.00 H HETATM 215 H99 UNL 1 7.180 7.380 3.000 1.00 0.00 H HETATM 216 HA0 UNL 1 5.253 6.474 3.887 1.00 0.00 H HETATM 217 HA1 UNL 1 3.190 7.610 3.045 1.00 0.00 H HETATM 218 HA2 UNL 1 3.784 7.710 1.403 1.00 0.00 H HETATM 219 HA3 UNL 1 3.828 5.038 1.378 1.00 0.00 H HETATM 220 HA4 UNL 1 1.937 4.144 2.305 1.00 0.00 H HETATM 221 HA5 UNL 1 1.339 5.289 4.494 1.00 0.00 H HETATM 222 HA6 UNL 1 1.790 6.845 3.861 1.00 0.00 H HETATM 223 HA7 UNL 1 -0.675 6.662 4.040 1.00 0.00 H HETATM 224 HA8 UNL 1 -1.956 6.210 2.182 1.00 0.00 H HETATM 225 HA9 UNL 1 -0.932 4.385 0.621 1.00 0.00 H HETATM 226 HB0 UNL 1 0.684 5.207 0.777 1.00 0.00 H HETATM 227 HB1 UNL 1 -1.774 6.143 -0.594 1.00 0.00 H HETATM 228 HB2 UNL 1 -0.018 6.363 -1.013 1.00 0.00 H HETATM 229 HB3 UNL 1 -0.762 7.353 0.259 1.00 0.00 H HETATM 230 HB4 UNL 1 6.414 -8.229 -3.659 1.00 0.00 H HETATM 231 HB5 UNL 1 5.141 -7.912 -4.918 1.00 0.00 H HETATM 232 HB6 UNL 1 5.760 -6.507 -2.261 1.00 0.00 H HETATM 233 HB7 UNL 1 4.570 -5.886 -3.424 1.00 0.00 H HETATM 234 HB8 UNL 1 4.533 -8.582 -1.752 1.00 0.00 H HETATM 235 HB9 UNL 1 2.348 -8.437 -1.412 1.00 0.00 H HETATM 236 HC0 UNL 1 0.863 -7.225 -2.826 1.00 0.00 H HETATM 237 HC1 UNL 1 1.334 -6.110 -1.555 1.00 0.00 H HETATM 238 HC2 UNL 1 2.868 -4.806 -3.205 1.00 0.00 H HETATM 239 HC3 UNL 1 1.827 -4.675 -5.326 1.00 0.00 H HETATM 240 HC4 UNL 1 0.779 -6.722 -6.087 1.00 0.00 H HETATM 241 HC5 UNL 1 0.180 -7.226 -4.514 1.00 0.00 H HETATM 242 HC6 UNL 1 -0.681 -4.825 -6.275 1.00 0.00 H HETATM 243 HC7 UNL 1 -2.699 -4.885 -5.007 1.00 0.00 H HETATM 244 HC8 UNL 1 -3.108 -6.824 -3.705 1.00 0.00 H HETATM 245 HC9 UNL 1 -1.422 -7.211 -3.376 1.00 0.00 H HETATM 246 HD0 UNL 1 -1.267 -4.868 -2.108 1.00 0.00 H HETATM 247 HD1 UNL 1 -3.113 -4.524 -0.721 1.00 0.00 H HETATM 248 HD2 UNL 1 -5.296 -5.334 -2.130 1.00 0.00 H HETATM 249 HD3 UNL 1 -4.385 -6.824 -2.421 1.00 0.00 H HETATM 250 HD4 UNL 1 -4.171 -7.418 -0.113 1.00 0.00 H HETATM 251 HD5 UNL 1 -6.007 -6.692 1.254 1.00 0.00 H HETATM 252 HD6 UNL 1 -6.487 -4.531 -0.996 1.00 0.00 H HETATM 253 HD7 UNL 1 -6.693 -4.295 0.785 1.00 0.00 H HETATM 254 HD8 UNL 1 -8.278 -6.377 -0.837 1.00 0.00 H HETATM 255 HD9 UNL 1 -8.811 -4.682 -0.457 1.00 0.00 H HETATM 256 HE0 UNL 1 -8.167 -6.892 1.560 1.00 0.00 H HETATM 257 HE1 UNL 1 -8.646 -5.194 1.958 1.00 0.00 H HETATM 258 HE2 UNL 1 -10.190 -7.185 0.208 1.00 0.00 H HETATM 259 HE3 UNL 1 -10.579 -6.739 1.905 1.00 0.00 H HETATM 260 HE4 UNL 1 -11.970 -5.273 0.726 1.00 0.00 H HETATM 261 HE5 UNL 1 -10.458 -4.262 0.928 1.00 0.00 H HETATM 262 HE6 UNL 1 -10.791 -5.164 -0.648 1.00 0.00 H CONECT 1 2 117 118 119 CONECT 2 3 120 121 CONECT 3 4 4 122 CONECT 4 5 123 CONECT 5 6 124 125 CONECT 6 7 7 126 CONECT 7 8 127 CONECT 8 9 128 129 CONECT 9 10 10 130 CONECT 10 11 131 CONECT 11 12 132 133 CONECT 12 13 13 134 CONECT 13 14 135 CONECT 14 15 136 137 CONECT 15 16 16 138 CONECT 16 17 139 CONECT 17 18 140 141 CONECT 18 19 19 142 CONECT 19 20 143 CONECT 20 21 144 145 CONECT 21 22 146 147 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 148 149 CONECT 26 27 93 150 CONECT 27 28 151 152 CONECT 28 29 CONECT 29 30 30 31 32 CONECT 31 153 CONECT 32 33 CONECT 33 34 154 155 CONECT 34 35 36 156 CONECT 35 157 CONECT 36 37 158 159 CONECT 37 38 CONECT 38 39 39 40 41 CONECT 40 160 CONECT 41 42 CONECT 42 43 161 162 CONECT 43 44 69 163 CONECT 44 45 164 165 CONECT 45 46 CONECT 46 47 47 48 CONECT 48 49 166 167 CONECT 49 50 168 169 CONECT 50 51 170 171 CONECT 51 52 172 173 CONECT 52 53 174 175 CONECT 53 54 54 176 CONECT 54 55 177 CONECT 55 56 178 179 CONECT 56 57 57 180 CONECT 57 58 181 CONECT 58 59 182 183 CONECT 59 60 60 184 CONECT 60 61 185 CONECT 61 62 186 187 CONECT 62 63 63 188 CONECT 63 64 189 CONECT 64 65 190 191 CONECT 65 66 66 192 CONECT 66 67 193 CONECT 67 68 194 195 CONECT 68 196 197 198 CONECT 69 70 CONECT 70 71 71 72 CONECT 72 73 199 200 CONECT 73 74 201 202 CONECT 74 75 75 203 CONECT 75 76 204 CONECT 76 77 205 206 CONECT 77 78 78 207 CONECT 78 79 208 CONECT 79 80 209 210 CONECT 80 81 81 211 CONECT 81 82 212 CONECT 82 83 213 214 CONECT 83 84 84 215 CONECT 84 85 216 CONECT 85 86 217 218 CONECT 86 87 87 219 CONECT 87 88 220 CONECT 88 89 221 222 CONECT 89 90 90 223 CONECT 90 91 224 CONECT 91 92 225 226 CONECT 92 227 228 229 CONECT 93 94 CONECT 94 95 95 96 CONECT 96 97 230 231 CONECT 97 98 232 233 CONECT 98 99 99 234 CONECT 99 100 235 CONECT 100 101 236 237 CONECT 101 102 102 238 CONECT 102 103 239 CONECT 103 104 240 241 CONECT 104 105 105 242 CONECT 105 106 243 CONECT 106 107 244 245 CONECT 107 108 108 246 CONECT 108 109 247 CONECT 109 110 248 249 CONECT 110 111 111 250 CONECT 111 112 251 CONECT 112 113 252 253 CONECT 113 114 254 255 CONECT 114 115 256 257 CONECT 115 116 258 259 CONECT 116 260 261 262 END SMILES for HMDB0059512 (CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)))[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OC[C@@]([H])(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC INCHI for HMDB0059512 (CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)))InChI=1S/C97H146O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-94(99)107-87-92(113-96(101)83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)89-111-115(103,104)109-85-91(98)86-110-116(105,106)112-90-93(114-97(102)84-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)88-108-95(100)82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-28,33-40,45-52,57-64,70-72,74-76,91-93,98H,5-8,12,16-20,29-32,41-44,53-56,65-69,73,77-90H2,1-4H3,(H,103,104)(H,105,106)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,49-45-,50-46-,51-47-,52-48-,61-57-,62-58-,63-59-,64-60-,74-70-,75-71-,76-72-/t91-,92+,93+/m0/s1 Structure for HMDB0059512 (CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)))
3D Structure for HMDB0059512 (CL(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z))) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C97H146O17P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1646.166 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1645.003527237 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]propoxy][(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]propoxy((2S)-3-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OC[C@@]([H])(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C97H146O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-94(99)107-87-92(113-96(101)83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)89-111-115(103,104)109-85-91(98)86-110-116(105,106)112-90-93(114-97(102)84-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)88-108-95(100)82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-28,33-40,45-52,57-64,70-72,74-76,91-93,98H,5-8,12,16-20,29-32,41-44,53-56,65-69,73,77-90H2,1-4H3,(H,103,104)(H,105,106)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,49-45-,50-46-,51-47-,52-48-,61-57-,62-58-,63-59-,64-60-,74-70-,75-71-,76-72-/t91-,92+,93+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QQWCUANLICXCOQ-PZKVPAAASA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Glycerophospholipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycerophosphoglycerophosphoglycerols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cardiolipins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Health effect
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| Disposition | Biological location
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| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Biological role
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| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GC-MS Spectra
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB034513 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131769718 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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