Showing metabocard for CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0/20:4(5Z,8Z,11Z,14Z)) (HMDB0111960)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-08-25 09:15:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:24:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0111960 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0/20:4(5Z,8Z,11Z,14Z)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0/20:4(5Z,8Z,11Z,14Z)) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0/20:4(5Z,8Z,11Z,14Z)) contains two chains of (5Z,8Z,11Z,14Z-eicosatetraenoyl) at the C1 and C4 positions, one chain of (9Z,12Z-octadecadienoyl) at the C2 position, one chain of hexadecanoic acid at the C3 position. While the theoretical charge of cardiolipins is -2, under normal physiological conditions (pH near 7), the molecule may carry only one negative charge. In prokaryotes such as E. coli, the enzyme known as diphosphatidylglycerol synthase catalyses the transfer of the phosphatidyl moiety of one phosphatidylglycerol to the free 3'-hydroxyl group of another, with the elimination of one molecule of glycerol. In E. coli, which acylates its glycerophospholipids with acyl chains ranging in length from 12 to 18 carbons and possibly containing an unsaturation, or a cyclopropane group more than 100 possible CL molecular species are theoretically possible, 53 of these species having been characterized. E. coli membranes consist of ~5% cardiolipin (CL), 20-25% phosphatidylglycerol (PG), and 70-80% phosphatidylethanolamine (PE) as well as smaller amounts of phosphatidylserine (PS). CL is distributed between the two leaflets of the bilayers and is located preferentially at the poles and septa in E. coli and other rod-shaped bacteria. It is known that the polar positioning of the proline transporter ProP and the mechanosensitive ion channel MscS in E. coli is dependent on CL. It is believed that cell shape may influence the localization of CL and the localization of certain membrane proteins. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0111960 (CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0/20:4(5Z,8Z,11Z,14Z)))
1'-[1-(5Z,8Z,11Z,14Z-eicosatetraenoyl),2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho],3'-[1-hexadecanoyl,2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho]-sn-glycerol CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0/20:4(5Z,8Z,11Z,14Z))
Mrv1652308171912572D
105104 0 0 1 0 999 V2000
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M END
3D MOL for HMDB0111960 (CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0/20:4(5Z,8Z,11Z,14Z)))HMDB0111960
RDKit 3D
CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0/20:4(5Z,8Z,11Z,14Z))
244243 0 0 0 0 0 0 0 0999 V2000
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31140 1 0
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102243 1 0
102244 1 0
M END
3D SDF for HMDB0111960 (CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0/20:4(5Z,8Z,11Z,14Z)))
1'-[1-(5Z,8Z,11Z,14Z-eicosatetraenoyl),2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho],3'-[1-hexadecanoyl,2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho]-sn-glycerol CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0/20:4(5Z,8Z,11Z,14Z))
Mrv1652308171912572D
105104 0 0 1 0 999 V2000
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18.7500 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0359 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3218 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4968 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7826 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0685 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2435 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5294 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8153 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9903 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2762 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5621 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8480 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1339 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4197 -10.6698 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 49 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 68 1 0 0 0 0
23 85 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 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
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42 43 2 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
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49 51 1 0 0 0 0
51 52 1 0 0 0 0
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53 54 1 0 0 0 0
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55 56 1 0 0 0 0
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100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0111960
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C83H142O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-44-48-52-56-60-64-68-81(86)94-74-79(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(73-93-80(85)67-63-59-55-51-47-43-32-28-24-20-16-12-8-4)100-83(88)70-66-62-58-54-50-46-42-39-37-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-37,40-42,44,46,52,54,56,58,77-79,84H,5-20,24,28-32,38-39,43,45,47-51,53,55,57,59-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,26-22-,27-23-,36-33-,37-34-,40-35-,44-41-,46-42-,56-52-,58-54-/t77-,78-,79-/m1/s1
> <INCHI_KEY>
FCZRRXJFBSULKW-XIZGKTIBSA-N
> <FORMULA>
C83H142O17P2
> <MOLECULAR_WEIGHT>
1473.98
> <EXACT_MASS>
1472.972227108
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
244
> <JCHEM_AVERAGE_POLARIZABILITY>
172.42448897800034
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy][(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
9.29
> <JCHEM_LOGP>
24.53958714466667
> <ALOGPS_LOGS>
-7.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.1918043582170634
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5897376143219288
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797
> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999996
> <JCHEM_REFRACTIVITY>
427.27769999999975
> <JCHEM_ROTATABLE_BOND_COUNT>
78
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.12e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy((2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0111960 (CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0/20:4(5Z,8Z,11Z,14Z)))HMDB0111960
RDKit 3D
CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0/20:4(5Z,8Z,11Z,14Z))
244243 0 0 0 0 0 0 0 0999 V2000
16.0254 18.9659 -6.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2522 18.7872 -4.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9191 19.5077 -4.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0300 19.0120 -5.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6696 17.5378 -5.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8214 17.1252 -6.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6083 16.6735 -6.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7297 16.4586 -5.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1759 16.8071 -4.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3043 15.9116 -3.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0226 14.4794 -3.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2385 13.6704 -3.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2747 12.8054 -2.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2207 12.4366 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0251 10.9650 -1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9055 10.3814 -1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6226 11.0475 -2.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6220 10.5479 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4771 9.0738 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5501 8.5228 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9209 9.2640 0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3804 7.1797 0.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6840 6.3601 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 6.3831 1.0440 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5251 5.8529 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1996 5.5568 0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3310 4.9485 -1.2308 P 0 0 0 0 0 5 0 0 0 0 0 0
1.2407 4.3840 -2.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6005 7.5456 1.5194 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8977 7.4798 2.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8440 6.3574 3.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1882 8.6137 3.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6351 8.1377 4.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3560 15.3354 14.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0552 17.5941 15.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3601 17.5632 15.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.2254 12.2095 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9475 5.2872 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4803 -6.3098 -4.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9237 -5.5353 -7.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4306 -7.0605 -6.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2091 -5.9487 -6.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4406 -7.2540 -7.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1317 -7.3773 -4.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4897 -9.6835 -5.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5594 -9.0957 -8.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1668 -10.4747 -7.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0974 -9.5927 -7.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5123 -11.8820 -8.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3361 -13.1226 -8.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4977 -12.2364 -7.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3522 -13.0173 -5.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7250 -15.3812 -5.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3317 -14.8489 -8.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8407 -15.7695 -8.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0815 -16.2156 -6.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4885 -18.5715 -7.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1381 -17.4979 -8.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1423 -18.9599 -9.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6807 -20.0510 -7.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5448 -18.6409 -6.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1853 -18.7202 -8.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3046 -20.1045 -9.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6762 -21.3829 -6.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5392 -19.9621 -6.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3873 -20.3246 -7.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7874 -21.9940 -7.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4489 -21.0785 -8.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3413 8.8901 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8345 9.5069 3.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0734 7.1857 4.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5130 7.8779 5.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 10.0775 5.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0733 9.4660 4.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2529 8.2791 7.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2524 7.6936 6.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7510 9.0570 8.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4056 9.7277 6.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4574 11.3068 6.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1512 10.5899 8.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3151 12.7516 8.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 11.7661 8.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5171 10.1281 9.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9349 10.9573 12.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6236 13.2591 10.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5874 13.5232 11.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1030 11.9038 11.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5966 12.8955 13.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2930 14.1467 13.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4415 13.5089 15.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5756 15.7247 13.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 15.2010 14.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7864 15.8273 15.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5444 16.3398 14.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6518 18.2482 15.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2060 18.1007 14.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3090 18.1898 16.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1773 17.8799 15.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4964 16.5166 16.2857 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 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
27 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
36 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
44 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
53 54 1 0
54 55 1 0
55 56 1 0
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41 61 1 0
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75 76 1 0
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79 80 1 0
80 81 1 0
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24 83 1 0
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86 87 1 0
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89 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
93 94 2 0
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99100 1 0
100101 1 0
101102 1 0
1103 1 0
1104 1 0
1105 1 0
2106 1 0
2107 1 0
3108 1 0
3109 1 0
4110 1 0
4111 1 0
5112 1 0
5113 1 0
6114 1 0
7115 1 0
8116 1 0
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9118 1 0
10119 1 0
11120 1 0
11121 1 0
12122 1 0
13123 1 0
14124 1 0
14125 1 0
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16127 1 0
17128 1 0
17129 1 0
18130 1 0
18131 1 0
19132 1 0
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23134 1 0
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24136 1 1
25137 1 0
25138 1 0
29139 1 0
31140 1 0
31141 1 0
32142 1 6
33143 1 0
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34145 1 0
38146 1 0
40147 1 0
40148 1 0
41149 1 6
42150 1 0
42151 1 0
46152 1 0
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48156 1 0
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49158 1 0
49159 1 0
50160 1 0
50161 1 0
51162 1 0
51163 1 0
52164 1 0
52165 1 0
53166 1 0
53167 1 0
54168 1 0
54169 1 0
55170 1 0
55171 1 0
56172 1 0
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60180 1 0
60181 1 0
60182 1 0
64183 1 0
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65185 1 0
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80207 1 0
80208 1 0
81209 1 0
81210 1 0
82211 1 0
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86214 1 0
86215 1 0
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88218 1 0
88219 1 0
89220 1 0
89221 1 0
90222 1 0
90223 1 0
91224 1 0
91225 1 0
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92227 1 0
93228 1 0
94229 1 0
95230 1 0
95231 1 0
96232 1 0
97233 1 0
98234 1 0
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99237 1 0
100238 1 0
100239 1 0
101240 1 0
101241 1 0
102242 1 0
102243 1 0
102244 1 0
M END
PDB for HMDB0111960 (CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0/20:4(5Z,8Z,11Z,14Z)))HEADER PROTEIN 17-AUG-19 NONE TITLE NULL COMPND MOLECULE: 1'-[1-(5Z,8Z,11Z,14Z-eicosatetraenoyl),2-(9Z,12Z-o SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-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 36.177 -9.075 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 34.844 -9.846 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 31.970 -9.075 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 30.637 -9.846 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 27.764 -9.075 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 26.431 -9.846 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 23.558 -9.075 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 22.225 -9.846 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 16.893 -9.846 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 45.133 -12.139 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 45.133 -13.579 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 43.800 -11.367 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 42.467 -12.139 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 41.133 -11.367 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 39.801 -12.139 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 38.468 -11.367 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 37.135 -12.139 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 35.802 -11.367 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 34.469 -12.139 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 32.929 -12.139 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 31.596 -11.367 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 30.263 -12.139 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 28.723 -12.139 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 27.389 -11.367 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 26.056 -12.139 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 24.723 -11.367 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 23.390 -12.139 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 22.057 -11.367 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 27.843 -18.343 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 25.177 -18.343 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 23.844 -17.572 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 22.511 -18.343 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 21.178 -17.572 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 19.845 -18.343 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 35.000 -20.688 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 33.667 -19.917 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 32.334 -20.688 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 30.794 -20.688 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 29.461 -19.917 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 28.128 -20.688 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 26.588 -20.688 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 25.255 -19.917 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 23.922 -20.688 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 22.382 -20.688 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 21.049 -19.917 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 19.716 -20.688 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 18.383 -19.917 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 17.050 -20.688 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 15.717 -19.917 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 49 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 68 CONECT 23 19 85 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 CONECT 49 13 50 51 CONECT 50 49 CONECT 51 49 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 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 CONECT 68 22 69 70 CONECT 69 68 CONECT 70 68 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 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 CONECT 85 23 86 87 CONECT 86 85 CONECT 87 85 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 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 MASTER 0 0 0 0 0 0 0 0 105 0 208 0 END 3D PDB for HMDB0111960 (CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0/20:4(5Z,8Z,11Z,14Z)))COMPND HMDB0111960 HETATM 1 C1 UNL 1 16.025 18.966 -6.053 1.00 0.00 C HETATM 2 C2 UNL 1 15.252 18.787 -4.757 1.00 0.00 C HETATM 3 C3 UNL 1 13.919 19.508 -4.824 1.00 0.00 C HETATM 4 C4 UNL 1 13.030 19.012 -5.922 1.00 0.00 C HETATM 5 C5 UNL 1 12.670 17.538 -5.764 1.00 0.00 C HETATM 6 C6 UNL 1 11.821 17.125 -6.861 1.00 0.00 C HETATM 7 C7 UNL 1 10.608 16.674 -6.902 1.00 0.00 C HETATM 8 C8 UNL 1 9.730 16.459 -5.751 1.00 0.00 C HETATM 9 C9 UNL 1 10.176 16.807 -4.415 1.00 0.00 C HETATM 10 C10 UNL 1 10.304 15.912 -3.462 1.00 0.00 C HETATM 11 C11 UNL 1 10.023 14.479 -3.619 1.00 0.00 C HETATM 12 C12 UNL 1 11.238 13.670 -3.341 1.00 0.00 C HETATM 13 C13 UNL 1 11.275 12.805 -2.377 1.00 0.00 C HETATM 14 C14 UNL 1 10.221 12.437 -1.404 1.00 0.00 C HETATM 15 C15 UNL 1 10.025 10.965 -1.553 1.00 0.00 C HETATM 16 C16 UNL 1 8.906 10.381 -1.814 1.00 0.00 C HETATM 17 C17 UNL 1 7.623 11.048 -2.005 1.00 0.00 C HETATM 18 C18 UNL 1 6.622 10.548 -0.929 1.00 0.00 C HETATM 19 C19 UNL 1 6.477 9.074 -1.032 1.00 0.00 C HETATM 20 C20 UNL 1 5.550 8.523 0.017 1.00 0.00 C HETATM 21 O1 UNL 1 4.921 9.264 0.789 1.00 0.00 O HETATM 22 O2 UNL 1 5.380 7.180 0.152 1.00 0.00 O HETATM 23 C21 UNL 1 4.684 6.360 0.954 1.00 0.00 C HETATM 24 C22 UNL 1 3.207 6.383 1.044 1.00 0.00 C HETATM 25 C23 UNL 1 2.525 5.853 -0.226 1.00 0.00 C HETATM 26 O3 UNL 1 1.200 5.557 0.062 1.00 0.00 O HETATM 27 P1 UNL 1 0.331 4.948 -1.231 1.00 0.00 P HETATM 28 O4 UNL 1 1.241 4.384 -2.284 1.00 0.00 O HETATM 29 O5 UNL 1 -0.627 6.124 -1.982 1.00 0.00 O HETATM 30 O6 UNL 1 -0.732 3.710 -0.705 1.00 0.00 O HETATM 31 C24 UNL 1 -1.141 3.019 -1.833 1.00 0.00 C HETATM 32 C25 UNL 1 -2.100 1.894 -1.548 1.00 0.00 C HETATM 33 O7 UNL 1 -3.264 2.293 -0.938 1.00 0.00 O HETATM 34 C26 UNL 1 -1.438 0.737 -0.829 1.00 0.00 C HETATM 35 O8 UNL 1 -2.380 -0.313 -0.851 1.00 0.00 O HETATM 36 P2 UNL 1 -1.773 -1.709 -0.108 1.00 0.00 P HETATM 37 O9 UNL 1 -2.854 -2.262 0.786 1.00 0.00 O HETATM 38 O10 UNL 1 -0.397 -1.412 0.811 1.00 0.00 O HETATM 39 O11 UNL 1 -1.372 -2.828 -1.344 1.00 0.00 O HETATM 40 C27 UNL 1 -2.564 -3.369 -1.856 1.00 0.00 C HETATM 41 C28 UNL 1 -2.391 -4.283 -2.973 1.00 0.00 C HETATM 42 C29 UNL 1 -1.330 -5.356 -2.740 1.00 0.00 C HETATM 43 O12 UNL 1 -1.912 -6.457 -2.016 1.00 0.00 O HETATM 44 C30 UNL 1 -1.199 -7.623 -1.830 1.00 0.00 C HETATM 45 O13 UNL 1 -0.031 -7.689 -2.272 1.00 0.00 O HETATM 46 C31 UNL 1 -1.743 -8.846 -1.140 1.00 0.00 C HETATM 47 C32 UNL 1 -0.979 -10.055 -1.674 1.00 0.00 C HETATM 48 C33 UNL 1 -1.434 -11.350 -1.218 1.00 0.00 C HETATM 49 C34 UNL 1 -1.361 -11.717 0.241 1.00 0.00 C HETATM 50 C35 UNL 1 -1.937 -13.116 0.397 1.00 0.00 C HETATM 51 C36 UNL 1 -1.825 -13.627 1.801 1.00 0.00 C HETATM 52 C37 UNL 1 -2.450 -15.022 1.838 1.00 0.00 C HETATM 53 C38 UNL 1 -2.313 -15.700 3.159 1.00 0.00 C HETATM 54 C39 UNL 1 -2.984 -17.044 3.073 1.00 0.00 C HETATM 55 C40 UNL 1 -2.868 -17.894 4.295 1.00 0.00 C HETATM 56 C41 UNL 1 -1.404 -18.188 4.542 1.00 0.00 C HETATM 57 C42 UNL 1 -1.234 -19.105 5.713 1.00 0.00 C HETATM 58 C43 UNL 1 -1.781 -18.548 6.983 1.00 0.00 C HETATM 59 C44 UNL 1 -1.535 -19.572 8.088 1.00 0.00 C HETATM 60 C45 UNL 1 -2.060 -19.081 9.404 1.00 0.00 C HETATM 61 O14 UNL 1 -3.535 -4.863 -3.544 1.00 0.00 O HETATM 62 C46 UNL 1 -3.956 -4.845 -4.841 1.00 0.00 C HETATM 63 O15 UNL 1 -3.257 -4.249 -5.683 1.00 0.00 O HETATM 64 C47 UNL 1 -5.222 -5.535 -5.215 1.00 0.00 C HETATM 65 C48 UNL 1 -5.158 -6.232 -6.534 1.00 0.00 C HETATM 66 C49 UNL 1 -6.526 -6.868 -6.841 1.00 0.00 C HETATM 67 C50 UNL 1 -6.958 -7.755 -5.776 1.00 0.00 C HETATM 68 C51 UNL 1 -7.162 -9.039 -5.964 1.00 0.00 C HETATM 69 C52 UNL 1 -6.985 -9.751 -7.244 1.00 0.00 C HETATM 70 C53 UNL 1 -8.278 -10.300 -7.645 1.00 0.00 C HETATM 71 C54 UNL 1 -8.517 -11.580 -7.778 1.00 0.00 C HETATM 72 C55 UNL 1 -7.463 -12.626 -7.516 1.00 0.00 C HETATM 73 C56 UNL 1 -8.074 -13.477 -6.440 1.00 0.00 C HETATM 74 C57 UNL 1 -8.269 -14.750 -6.628 1.00 0.00 C HETATM 75 C58 UNL 1 -7.910 -15.454 -7.883 1.00 0.00 C HETATM 76 C59 UNL 1 -6.979 -16.544 -7.467 1.00 0.00 C HETATM 77 C60 UNL 1 -7.232 -17.802 -7.705 1.00 0.00 C HETATM 78 C61 UNL 1 -8.452 -18.233 -8.407 1.00 0.00 C HETATM 79 C62 UNL 1 -9.256 -19.147 -7.470 1.00 0.00 C HETATM 80 C63 UNL 1 -10.524 -19.596 -8.178 1.00 0.00 C HETATM 81 C64 UNL 1 -11.288 -20.493 -7.232 1.00 0.00 C HETATM 82 C65 UNL 1 -12.574 -20.985 -7.873 1.00 0.00 C HETATM 83 O16 UNL 1 2.600 7.546 1.519 1.00 0.00 O HETATM 84 C66 UNL 1 1.898 7.480 2.708 1.00 0.00 C HETATM 85 O17 UNL 1 1.844 6.357 3.325 1.00 0.00 O HETATM 86 C67 UNL 1 1.188 8.614 3.340 1.00 0.00 C HETATM 87 C68 UNL 1 0.635 8.138 4.658 1.00 0.00 C HETATM 88 C69 UNL 1 -0.158 9.155 5.412 1.00 0.00 C HETATM 89 C70 UNL 1 -0.633 8.579 6.742 1.00 0.00 C HETATM 90 C71 UNL 1 -1.448 9.534 7.542 1.00 0.00 C HETATM 91 C72 UNL 1 -0.744 10.820 7.878 1.00 0.00 C HETATM 92 C73 UNL 1 -1.641 11.709 8.734 1.00 0.00 C HETATM 93 C74 UNL 1 -1.962 11.063 10.015 1.00 0.00 C HETATM 94 C75 UNL 1 -1.658 11.514 11.208 1.00 0.00 C HETATM 95 C76 UNL 1 -0.930 12.779 11.413 1.00 0.00 C HETATM 96 C77 UNL 1 0.359 12.554 12.113 1.00 0.00 C HETATM 97 C78 UNL 1 0.606 13.098 13.272 1.00 0.00 C HETATM 98 C79 UNL 1 -0.311 13.957 14.007 1.00 0.00 C HETATM 99 C80 UNL 1 0.356 15.335 14.186 1.00 0.00 C HETATM 100 C81 UNL 1 -0.575 16.245 14.968 1.00 0.00 C HETATM 101 C82 UNL 1 0.055 17.594 15.148 1.00 0.00 C HETATM 102 C83 UNL 1 1.360 17.563 15.900 1.00 0.00 C HETATM 103 H1 UNL 1 15.547 18.494 -6.912 1.00 0.00 H HETATM 104 H2 UNL 1 17.090 18.702 -5.921 1.00 0.00 H HETATM 105 H3 UNL 1 16.022 20.074 -6.256 1.00 0.00 H HETATM 106 H4 UNL 1 15.043 17.709 -4.631 1.00 0.00 H HETATM 107 H5 UNL 1 15.823 19.177 -3.906 1.00 0.00 H HETATM 108 H6 UNL 1 14.179 20.580 -5.041 1.00 0.00 H HETATM 109 H7 UNL 1 13.447 19.505 -3.832 1.00 0.00 H HETATM 110 H8 UNL 1 13.584 19.088 -6.882 1.00 0.00 H HETATM 111 H9 UNL 1 12.153 19.661 -5.988 1.00 0.00 H HETATM 112 H10 UNL 1 13.699 17.026 -5.989 1.00 0.00 H HETATM 113 H11 UNL 1 12.473 17.218 -4.762 1.00 0.00 H HETATM 114 H12 UNL 1 12.301 17.215 -7.885 1.00 0.00 H HETATM 115 H13 UNL 1 10.151 16.407 -7.912 1.00 0.00 H HETATM 116 H14 UNL 1 8.826 17.193 -5.955 1.00 0.00 H HETATM 117 H15 UNL 1 9.188 15.477 -5.824 1.00 0.00 H HETATM 118 H16 UNL 1 10.394 17.894 -4.170 1.00 0.00 H HETATM 119 H17 UNL 1 10.655 16.259 -2.462 1.00 0.00 H HETATM 120 H18 UNL 1 9.656 14.155 -4.599 1.00 0.00 H HETATM 121 H19 UNL 1 9.249 14.214 -2.880 1.00 0.00 H HETATM 122 H20 UNL 1 12.151 13.777 -3.944 1.00 0.00 H HETATM 123 H21 UNL 1 12.225 12.209 -2.202 1.00 0.00 H HETATM 124 H22 UNL 1 9.300 13.000 -1.440 1.00 0.00 H HETATM 125 H23 UNL 1 10.598 12.561 -0.345 1.00 0.00 H HETATM 126 H24 UNL 1 10.972 10.391 -1.415 1.00 0.00 H HETATM 127 H25 UNL 1 8.970 9.272 -1.910 1.00 0.00 H HETATM 128 H26 UNL 1 7.599 12.127 -1.976 1.00 0.00 H HETATM 129 H27 UNL 1 7.215 10.691 -2.990 1.00 0.00 H HETATM 130 H28 UNL 1 7.040 10.816 0.061 1.00 0.00 H HETATM 131 H29 UNL 1 5.634 11.036 -1.095 1.00 0.00 H HETATM 132 H30 UNL 1 6.250 8.692 -2.037 1.00 0.00 H HETATM 133 H31 UNL 1 7.502 8.641 -0.793 1.00 0.00 H HETATM 134 H32 UNL 1 4.947 5.287 0.655 1.00 0.00 H HETATM 135 H33 UNL 1 5.057 6.359 2.038 1.00 0.00 H HETATM 136 H34 UNL 1 2.963 5.550 1.800 1.00 0.00 H HETATM 137 H35 UNL 1 3.084 4.994 -0.618 1.00 0.00 H HETATM 138 H36 UNL 1 2.535 6.643 -0.999 1.00 0.00 H HETATM 139 H37 UNL 1 -0.052 6.588 -2.631 1.00 0.00 H HETATM 140 H38 UNL 1 -1.642 3.783 -2.498 1.00 0.00 H HETATM 141 H39 UNL 1 -0.291 2.633 -2.438 1.00 0.00 H HETATM 142 H40 UNL 1 -2.401 1.482 -2.561 1.00 0.00 H HETATM 143 H41 UNL 1 -3.232 2.126 0.020 1.00 0.00 H HETATM 144 H42 UNL 1 -1.282 1.081 0.231 1.00 0.00 H HETATM 145 H43 UNL 1 -0.494 0.458 -1.308 1.00 0.00 H HETATM 146 H44 UNL 1 -0.469 -1.850 1.714 1.00 0.00 H HETATM 147 H45 UNL 1 -3.203 -2.489 -2.162 1.00 0.00 H HETATM 148 H46 UNL 1 -3.078 -3.858 -0.998 1.00 0.00 H HETATM 149 H47 UNL 1 -1.955 -3.664 -3.859 1.00 0.00 H HETATM 150 H48 UNL 1 -0.521 -4.963 -2.099 1.00 0.00 H HETATM 151 H49 UNL 1 -0.901 -5.655 -3.698 1.00 0.00 H HETATM 152 H50 UNL 1 -1.472 -8.746 -0.072 1.00 0.00 H HETATM 153 H51 UNL 1 -2.819 -8.961 -1.246 1.00 0.00 H HETATM 154 H52 UNL 1 -1.024 -9.980 -2.803 1.00 0.00 H HETATM 155 H53 UNL 1 0.113 -9.928 -1.426 1.00 0.00 H HETATM 156 H54 UNL 1 -0.856 -12.190 -1.737 1.00 0.00 H HETATM 157 H55 UNL 1 -2.487 -11.535 -1.597 1.00 0.00 H HETATM 158 H56 UNL 1 -0.318 -11.735 0.599 1.00 0.00 H HETATM 159 H57 UNL 1 -1.935 -11.043 0.904 1.00 0.00 H HETATM 160 H58 UNL 1 -3.001 -13.102 0.050 1.00 0.00 H HETATM 161 H59 UNL 1 -1.320 -13.763 -0.258 1.00 0.00 H HETATM 162 H60 UNL 1 -2.393 -12.978 2.498 1.00 0.00 H HETATM 163 H61 UNL 1 -0.772 -13.650 2.096 1.00 0.00 H HETATM 164 H62 UNL 1 -3.520 -14.968 1.536 1.00 0.00 H HETATM 165 H63 UNL 1 -1.927 -15.614 1.039 1.00 0.00 H HETATM 166 H64 UNL 1 -2.734 -15.055 3.965 1.00 0.00 H HETATM 167 H65 UNL 1 -1.233 -15.787 3.381 1.00 0.00 H HETATM 168 H66 UNL 1 -4.063 -16.922 2.765 1.00 0.00 H HETATM 169 H67 UNL 1 -2.520 -17.596 2.208 1.00 0.00 H HETATM 170 H68 UNL 1 -3.311 -17.355 5.180 1.00 0.00 H HETATM 171 H69 UNL 1 -3.425 -18.836 4.144 1.00 0.00 H HETATM 172 H70 UNL 1 -0.958 -18.676 3.645 1.00 0.00 H HETATM 173 H71 UNL 1 -0.830 -17.236 4.683 1.00 0.00 H HETATM 174 H72 UNL 1 -0.132 -19.303 5.808 1.00 0.00 H HETATM 175 H73 UNL 1 -1.723 -20.080 5.433 1.00 0.00 H HETATM 176 H74 UNL 1 -1.280 -17.612 7.272 1.00 0.00 H HETATM 177 H75 UNL 1 -2.887 -18.438 6.860 1.00 0.00 H HETATM 178 H76 UNL 1 -0.427 -19.691 8.165 1.00 0.00 H HETATM 179 H77 UNL 1 -2.050 -20.522 7.819 1.00 0.00 H HETATM 180 H78 UNL 1 -1.994 -17.984 9.531 1.00 0.00 H HETATM 181 H79 UNL 1 -1.411 -19.510 10.210 1.00 0.00 H HETATM 182 H80 UNL 1 -3.091 -19.463 9.612 1.00 0.00 H HETATM 183 H81 UNL 1 -6.064 -4.783 -5.282 1.00 0.00 H HETATM 184 H82 UNL 1 -5.480 -6.310 -4.437 1.00 0.00 H HETATM 185 H83 UNL 1 -4.924 -5.535 -7.375 1.00 0.00 H HETATM 186 H84 UNL 1 -4.431 -7.061 -6.517 1.00 0.00 H HETATM 187 H85 UNL 1 -7.209 -5.949 -6.906 1.00 0.00 H HETATM 188 H86 UNL 1 -6.441 -7.254 -7.850 1.00 0.00 H HETATM 189 H87 UNL 1 -7.132 -7.377 -4.776 1.00 0.00 H HETATM 190 H88 UNL 1 -7.490 -9.684 -5.118 1.00 0.00 H HETATM 191 H89 UNL 1 -6.559 -9.096 -8.065 1.00 0.00 H HETATM 192 H90 UNL 1 -6.167 -10.475 -7.067 1.00 0.00 H HETATM 193 H91 UNL 1 -9.097 -9.593 -7.850 1.00 0.00 H HETATM 194 H92 UNL 1 -9.512 -11.882 -8.086 1.00 0.00 H HETATM 195 H93 UNL 1 -7.336 -13.123 -8.480 1.00 0.00 H HETATM 196 H94 UNL 1 -6.498 -12.236 -7.218 1.00 0.00 H HETATM 197 H95 UNL 1 -8.352 -13.017 -5.501 1.00 0.00 H HETATM 198 H96 UNL 1 -8.725 -15.381 -5.836 1.00 0.00 H HETATM 199 H97 UNL 1 -7.332 -14.849 -8.614 1.00 0.00 H HETATM 200 H98 UNL 1 -8.841 -15.769 -8.350 1.00 0.00 H HETATM 201 H99 UNL 1 -6.081 -16.216 -6.951 1.00 0.00 H HETATM 202 HA0 UNL 1 -6.488 -18.571 -7.361 1.00 0.00 H HETATM 203 HA1 UNL 1 -9.138 -17.498 -8.765 1.00 0.00 H HETATM 204 HA2 UNL 1 -8.142 -18.960 -9.238 1.00 0.00 H HETATM 205 HA3 UNL 1 -8.681 -20.051 -7.218 1.00 0.00 H HETATM 206 HA4 UNL 1 -9.545 -18.641 -6.551 1.00 0.00 H HETATM 207 HA5 UNL 1 -11.185 -18.720 -8.395 1.00 0.00 H HETATM 208 HA6 UNL 1 -10.305 -20.104 -9.131 1.00 0.00 H HETATM 209 HA7 UNL 1 -10.676 -21.383 -6.991 1.00 0.00 H HETATM 210 HA8 UNL 1 -11.539 -19.962 -6.304 1.00 0.00 H HETATM 211 HA9 UNL 1 -13.387 -20.325 -7.584 1.00 0.00 H HETATM 212 HB0 UNL 1 -12.787 -21.994 -7.467 1.00 0.00 H HETATM 213 HB1 UNL 1 -12.449 -21.078 -8.973 1.00 0.00 H HETATM 214 HB2 UNL 1 0.341 8.890 2.640 1.00 0.00 H HETATM 215 HB3 UNL 1 1.834 9.507 3.470 1.00 0.00 H HETATM 216 HB4 UNL 1 0.073 7.186 4.556 1.00 0.00 H HETATM 217 HB5 UNL 1 1.513 7.878 5.306 1.00 0.00 H HETATM 218 HB6 UNL 1 0.426 10.077 5.568 1.00 0.00 H HETATM 219 HB7 UNL 1 -1.073 9.466 4.829 1.00 0.00 H HETATM 220 HB8 UNL 1 0.253 8.279 7.335 1.00 0.00 H HETATM 221 HB9 UNL 1 -1.252 7.694 6.492 1.00 0.00 H HETATM 222 HC0 UNL 1 -1.751 9.057 8.515 1.00 0.00 H HETATM 223 HC1 UNL 1 -2.406 9.728 6.994 1.00 0.00 H HETATM 224 HC2 UNL 1 -0.457 11.307 6.932 1.00 0.00 H HETATM 225 HC3 UNL 1 0.151 10.590 8.485 1.00 0.00 H HETATM 226 HC4 UNL 1 -1.315 12.752 8.762 1.00 0.00 H HETATM 227 HC5 UNL 1 -2.647 11.766 8.182 1.00 0.00 H HETATM 228 HC6 UNL 1 -2.517 10.128 9.978 1.00 0.00 H HETATM 229 HC7 UNL 1 -1.935 10.957 12.121 1.00 0.00 H HETATM 230 HC8 UNL 1 -0.624 13.259 10.431 1.00 0.00 H HETATM 231 HC9 UNL 1 -1.587 13.523 11.877 1.00 0.00 H HETATM 232 HD0 UNL 1 1.103 11.904 11.616 1.00 0.00 H HETATM 233 HD1 UNL 1 1.597 12.896 13.749 1.00 0.00 H HETATM 234 HD2 UNL 1 -1.293 14.147 13.609 1.00 0.00 H HETATM 235 HD3 UNL 1 -0.441 13.509 15.042 1.00 0.00 H HETATM 236 HD4 UNL 1 0.576 15.725 13.190 1.00 0.00 H HETATM 237 HD5 UNL 1 1.286 15.201 14.765 1.00 0.00 H HETATM 238 HD6 UNL 1 -0.786 15.827 15.964 1.00 0.00 H HETATM 239 HD7 UNL 1 -1.544 16.340 14.431 1.00 0.00 H HETATM 240 HD8 UNL 1 -0.652 18.248 15.715 1.00 0.00 H HETATM 241 HD9 UNL 1 0.206 18.101 14.156 1.00 0.00 H HETATM 242 HE0 UNL 1 1.309 18.190 16.818 1.00 0.00 H HETATM 243 HE1 UNL 1 2.177 17.880 15.223 1.00 0.00 H HETATM 244 HE2 UNL 1 1.496 16.517 16.286 1.00 0.00 H CONECT 1 2 103 104 105 CONECT 2 3 106 107 CONECT 3 4 108 109 CONECT 4 5 110 111 CONECT 5 6 112 113 CONECT 6 7 7 114 CONECT 7 8 115 CONECT 8 9 116 117 CONECT 9 10 10 118 CONECT 10 11 119 CONECT 11 12 120 121 CONECT 12 13 13 122 CONECT 13 14 123 CONECT 14 15 124 125 CONECT 15 16 16 126 CONECT 16 17 127 CONECT 17 18 128 129 CONECT 18 19 130 131 CONECT 19 20 132 133 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 134 135 CONECT 24 25 83 136 CONECT 25 26 137 138 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 139 CONECT 30 31 CONECT 31 32 140 141 CONECT 32 33 34 142 CONECT 33 143 CONECT 34 35 144 145 CONECT 35 36 CONECT 36 37 37 38 39 CONECT 38 146 CONECT 39 40 CONECT 40 41 147 148 CONECT 41 42 61 149 CONECT 42 43 150 151 CONECT 43 44 CONECT 44 45 45 46 CONECT 46 47 152 153 CONECT 47 48 154 155 CONECT 48 49 156 157 CONECT 49 50 158 159 CONECT 50 51 160 161 CONECT 51 52 162 163 CONECT 52 53 164 165 CONECT 53 54 166 167 CONECT 54 55 168 169 CONECT 55 56 170 171 CONECT 56 57 172 173 CONECT 57 58 174 175 CONECT 58 59 176 177 CONECT 59 60 178 179 CONECT 60 180 181 182 CONECT 61 62 CONECT 62 63 63 64 CONECT 64 65 183 184 CONECT 65 66 185 186 CONECT 66 67 187 188 CONECT 67 68 68 189 CONECT 68 69 190 CONECT 69 70 191 192 CONECT 70 71 71 193 CONECT 71 72 194 CONECT 72 73 195 196 CONECT 73 74 74 197 CONECT 74 75 198 CONECT 75 76 199 200 CONECT 76 77 77 201 CONECT 77 78 202 CONECT 78 79 203 204 CONECT 79 80 205 206 CONECT 80 81 207 208 CONECT 81 82 209 210 CONECT 82 211 212 213 CONECT 83 84 CONECT 84 85 85 86 CONECT 86 87 214 215 CONECT 87 88 216 217 CONECT 88 89 218 219 CONECT 89 90 220 221 CONECT 90 91 222 223 CONECT 91 92 224 225 CONECT 92 93 226 227 CONECT 93 94 94 228 CONECT 94 95 229 CONECT 95 96 230 231 CONECT 96 97 97 232 CONECT 97 98 233 CONECT 98 99 234 235 CONECT 99 100 236 237 CONECT 100 101 238 239 CONECT 101 102 240 241 CONECT 102 242 243 244 END SMILES for HMDB0111960 (CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0/20:4(5Z,8Z,11Z,14Z)))[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC INCHI for HMDB0111960 (CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0/20:4(5Z,8Z,11Z,14Z)))InChI=1S/C83H142O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-44-48-52-56-60-64-68-81(86)94-74-79(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(73-93-80(85)67-63-59-55-51-47-43-32-28-24-20-16-12-8-4)100-83(88)70-66-62-58-54-50-46-42-39-37-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-37,40-42,44,46,52,54,56,58,77-79,84H,5-20,24,28-32,38-39,43,45,47-51,53,55,57,59-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,26-22-,27-23-,36-33-,37-34-,40-35-,44-41-,46-42-,56-52-,58-54-/t77-,78-,79-/m1/s1 3D Structure for HMDB0111960 (CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0/20:4(5Z,8Z,11Z,14Z))) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C83H142O17P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1473.98 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1472.972227108 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy][(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy((2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}propoxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C83H142O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-44-48-52-56-60-64-68-81(86)94-74-79(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(73-93-80(85)67-63-59-55-51-47-43-32-28-24-20-16-12-8-4)100-83(88)70-66-62-58-54-50-46-42-39-37-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-37,40-42,44,46,52,54,56,58,77-79,84H,5-20,24,28-32,38-39,43,45,47-51,53,55,57,59-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,26-22-,27-23-,36-33-,37-34-,40-35-,44-41-,46-42-,56-52-,58-54-/t77-,78-,79-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FCZRRXJFBSULKW-XIZGKTIBSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | Naturally occurring process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Industrial applicationBiological role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB083554 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 74875599 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 118702013 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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