Showing metabocard for CL(16:0/18:2(9Z,11Z)/a-21:0/a-21:0) (HMDB0238954)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-10-17 12:28:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:53:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0238954 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(16:0/18:2(9Z,11Z)/a-21:0/a-21:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(16:0/18:2(9Z,11Z)/a-21:0/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(16:0/18:2(9Z,11Z)/a-21:0/a-21:0) contains one chain of hexadecanoic acid at the C1 position, one chain of (9Z,11Z-octadecadienoyl) at the C2 position, two chains of 18-methyleicosanoic acid at the C3 and C4 positions. 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 | MOL for HMDB0238954 (CL(16:0/18:2(9Z,11Z)/a-21:0/a-21:0))
1'-[1-hexadecanoyl,2-(9Z,11Z-octadecadienoyl)-sn-glycero-3-phospho],3'-[1,2-di18-methyleicosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(16:0/18:2(9Z,11Z)/a-21:0/a-21:0)
Mrv1652310171714282D
107106 0 0 1 0 999 V2000
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M END
3D MOL for HMDB0238954 (CL(16:0/18:2(9Z,11Z)/a-21:0/a-21:0))HMDB0238954
RDKit 3D
CL(16:0/18:2(9Z,11Z)/a-21:0/a-21:0)
266265 0 0 0 0 0 0 0 0999 V2000
-8.6930 -0.6172 -3.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7531 3.6381 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
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104264 1 0
104265 1 0
104266 1 0
M END
3D SDF for HMDB0238954 (CL(16:0/18:2(9Z,11Z)/a-21:0/a-21:0))
1'-[1-hexadecanoyl,2-(9Z,11Z-octadecadienoyl)-sn-glycero-3-phospho],3'-[1,2-di18-methyleicosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(16:0/18:2(9Z,11Z)/a-21:0/a-21:0)
Mrv1652310171714282D
107106 0 0 1 0 999 V2000
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19.2006 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
14.9159 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2018 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4877 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7735 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0594 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3453 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6312 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9171 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2030 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4889 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4889 -10.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7748 -9.8256 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
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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
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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
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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
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102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
104106 1 0 0 0 0
106107 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0238954
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C=C\CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C85H162O17P2/c1-7-11-13-15-17-19-21-23-24-33-39-45-51-57-63-69-84(89)101-80(73-95-82(87)67-61-55-49-43-37-29-22-20-18-16-14-12-8-2)75-99-103(91,92)97-71-79(86)72-98-104(93,94)100-76-81(102-85(90)70-64-58-52-46-40-34-28-26-31-36-42-48-54-60-66-78(6)10-4)74-96-83(88)68-62-56-50-44-38-32-27-25-30-35-41-47-53-59-65-77(5)9-3/h19,21,23-24,77-81,86H,7-18,20,22,25-76H2,1-6H3,(H,91,92)(H,93,94)/b21-19-,24-23-/t77?,78?,79-,80+,81+/m0/s1
> <INCHI_KEY>
SWXXCQRYSKTMDB-ASMJCLQDSA-N
> <FORMULA>
C85H162O17P2
> <MOLECULAR_WEIGHT>
1518.162
> <EXACT_MASS>
1517.128727752
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
266
> <JCHEM_AVERAGE_POLARIZABILITY>
186.9576531859803
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-({[(2R)-2,3-bis[(18-methylicosanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-(hexadecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
9.05
> <JCHEM_LOGP>
28.008998590666668
> <ALOGPS_LOGS>
-7.39
> <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>
427.4421
> <JCHEM_ROTATABLE_BOND_COUNT>
86
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.18e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(2R)-2,3-bis[(18-methylicosanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-3-(hexadecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0238954 (CL(16:0/18:2(9Z,11Z)/a-21:0/a-21:0))HMDB0238954
RDKit 3D
CL(16:0/18:2(9Z,11Z)/a-21:0/a-21:0)
266265 0 0 0 0 0 0 0 0999 V2000
-8.6930 -0.6172 -3.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2785 -5.2201 -1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8771 5.0252 -4.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4096 5.2473 -4.6238 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.9834 4.4617 6.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7556 0.3967 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8785 2.2190 -3.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3579 3.1055 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0478 2.5605 -6.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2852 4.9963 -3.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4150 5.9680 -5.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6024 1.4930 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5484 0.6393 3.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7503 2.8771 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3403 2.3109 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3693 1.9029 5.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1694 2.7067 4.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7939 3.1694 6.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 3.6256 6.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0683 5.3823 7.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6730 5.7948 5.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5958 6.6155 6.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7289 5.5756 4.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 4.9852 7.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5498 3.7242 6.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0519 6.3832 6.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1329 5.1236 4.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6064 6.0857 4.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5798 4.2386 4.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9005 3.4261 6.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0198 4.8389 6.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3955 3.4215 8.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4467 5.2811 8.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9352 4.3202 8.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2019 -1.9001 -7.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2818 -3.6424 -7.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3940 -2.3944 -6.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6006 -3.2619 -5.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3915 -0.3876 -6.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 -0.9188 -4.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2137 -0.3686 -4.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8617 0.5731 -4.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0702 -2.0117 -3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4393 -1.5265 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5120 0.7249 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0530 -0.0390 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9409 -1.6450 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9389 0.0019 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4202 -1.7009 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4889 -0.0518 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1575 -0.7822 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9633 -2.4579 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6170 -2.5101 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 -0.7736 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0612 -1.1251 4.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5105 -1.9977 4.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2132 -3.2546 3.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5745 -3.2065 5.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3359 -4.6910 2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3149 -5.3419 4.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6083 -4.6428 5.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5853 -3.9444 4.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 -6.4892 3.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5661 -6.8773 5.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1690 -5.6896 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0504 -6.9005 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0238954 (CL(16:0/18:2(9Z,11Z)/a-21:0/a-21:0))HEADER PROTEIN 17-OCT-17 NONE TITLE NULL COMPND MOLECULE: 1'-[1-hexadecanoyl,2-(9Z,11Z-octadecadienoyl)-sn-g SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-OCT-17 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 46.177 -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 43.206 -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 40.382 -9.075 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 39.049 -9.846 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 37.716 -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 33.717 -9.846 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 32.384 -9.075 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 31.051 -9.846 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 29.718 -9.075 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 28.385 -9.846 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 27.052 -9.075 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 25.719 -9.846 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 24.386 -9.075 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 23.053 -9.846 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 45.133 -12.139 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 45.133 -13.578 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 43.800 -11.367 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 42.467 -12.139 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 41.134 -11.367 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 39.801 -12.139 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 38.468 -11.367 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 37.135 -12.139 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 35.802 -11.367 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 34.469 -12.139 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 32.929 -12.139 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 31.596 -11.367 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 30.056 -11.367 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 28.723 -12.139 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 27.389 -11.367 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 26.056 -12.139 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 24.723 -11.367 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 23.391 -12.139 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 22.057 -11.367 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 27.843 -18.343 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 25.177 -18.343 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 23.844 -17.572 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 22.511 -18.343 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 21.178 -17.572 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 19.845 -18.343 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 18.512 -17.572 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 17.179 -18.343 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 15.846 -17.572 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 15.846 -19.112 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 14.513 -18.341 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 27.209 -19.917 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 25.876 -20.688 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 24.543 -19.917 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 23.210 -20.688 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 21.877 -19.917 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 20.544 -20.688 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 19.211 -19.917 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 17.878 -20.688 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 17.878 -19.148 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 16.545 -19.919 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 45 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 64 CONECT 23 19 86 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 CONECT 45 13 46 47 CONECT 46 45 CONECT 47 45 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 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 CONECT 64 22 65 66 CONECT 65 64 CONECT 66 64 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 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 CONECT 85 84 CONECT 86 23 87 88 CONECT 87 86 CONECT 88 86 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 104 103 105 106 CONECT 105 104 CONECT 106 104 107 CONECT 107 106 MASTER 0 0 0 0 0 0 0 0 107 0 212 0 END 3D PDB for HMDB0238954 (CL(16:0/18:2(9Z,11Z)/a-21:0/a-21:0))COMPND HMDB0238954 HETATM 1 C1 UNL 1 -8.693 -0.617 -3.117 1.00 0.00 C HETATM 2 C2 UNL 1 -9.281 0.726 -2.692 1.00 0.00 C HETATM 3 C3 UNL 1 -8.827 0.971 -1.280 1.00 0.00 C HETATM 4 C4 UNL 1 -9.338 2.284 -0.714 1.00 0.00 C HETATM 5 C5 UNL 1 -8.823 3.464 -1.515 1.00 0.00 C HETATM 6 C6 UNL 1 -7.298 3.501 -1.489 1.00 0.00 C HETATM 7 C7 UNL 1 -6.753 3.638 -0.150 1.00 0.00 C HETATM 8 C8 UNL 1 -5.923 4.545 0.305 1.00 0.00 C HETATM 9 C9 UNL 1 -5.410 5.575 -0.526 1.00 0.00 C HETATM 10 C10 UNL 1 -4.525 6.449 -0.039 1.00 0.00 C HETATM 11 C11 UNL 1 -4.007 6.438 1.337 1.00 0.00 C HETATM 12 C12 UNL 1 -2.571 6.092 1.384 1.00 0.00 C HETATM 13 C13 UNL 1 -1.623 7.038 0.645 1.00 0.00 C HETATM 14 C14 UNL 1 -0.258 6.457 0.713 1.00 0.00 C HETATM 15 C15 UNL 1 0.852 7.230 0.013 1.00 0.00 C HETATM 16 C16 UNL 1 2.056 6.373 0.093 1.00 0.00 C HETATM 17 C17 UNL 1 3.364 6.803 -0.488 1.00 0.00 C HETATM 18 C18 UNL 1 4.294 5.611 -0.287 1.00 0.00 C HETATM 19 O1 UNL 1 4.888 5.629 0.941 1.00 0.00 O HETATM 20 O2 UNL 1 4.667 4.624 -0.901 1.00 0.00 O HETATM 21 C19 UNL 1 5.108 3.558 -1.479 1.00 0.00 C HETATM 22 C20 UNL 1 6.672 3.837 -1.957 1.00 0.00 C HETATM 23 O3 UNL 1 7.091 2.705 -2.434 1.00 0.00 O HETATM 24 C21 UNL 1 7.762 1.747 -2.950 1.00 0.00 C HETATM 25 O4 UNL 1 9.019 2.266 -3.245 1.00 0.00 O HETATM 26 C22 UNL 1 7.657 0.348 -3.320 1.00 0.00 C HETATM 27 C23 UNL 1 7.792 -0.656 -2.206 1.00 0.00 C HETATM 28 C24 UNL 1 7.545 -2.075 -2.646 1.00 0.00 C HETATM 29 C25 UNL 1 7.682 -3.053 -1.524 1.00 0.00 C HETATM 30 C26 UNL 1 7.466 -4.469 -1.913 1.00 0.00 C HETATM 31 C27 UNL 1 6.125 -4.875 -2.379 1.00 0.00 C HETATM 32 C28 UNL 1 5.008 -4.771 -1.352 1.00 0.00 C HETATM 33 C29 UNL 1 3.719 -5.123 -2.044 1.00 0.00 C HETATM 34 C30 UNL 1 2.527 -4.912 -1.117 1.00 0.00 C HETATM 35 C31 UNL 1 1.278 -5.220 -1.832 1.00 0.00 C HETATM 36 C32 UNL 1 -0.035 -4.782 -1.117 1.00 0.00 C HETATM 37 C33 UNL 1 0.098 -3.299 -0.942 1.00 0.00 C HETATM 38 C34 UNL 1 -1.041 -2.460 -0.544 1.00 0.00 C HETATM 39 C35 UNL 1 -0.600 -0.990 -0.478 1.00 0.00 C HETATM 40 C36 UNL 1 -0.104 -0.432 -1.763 1.00 0.00 C HETATM 41 C37 UNL 1 4.451 3.173 -2.784 1.00 0.00 C HETATM 42 O5 UNL 1 4.684 4.178 -3.725 1.00 0.00 O HETATM 43 P1 UNL 1 4.060 3.901 -5.237 1.00 0.00 P HETATM 44 O6 UNL 1 4.566 5.009 -6.193 1.00 0.00 O HETATM 45 O7 UNL 1 4.527 2.412 -5.865 1.00 0.00 O HETATM 46 O8 UNL 1 2.367 3.988 -5.334 1.00 0.00 O HETATM 47 C38 UNL 1 1.877 5.025 -4.580 1.00 0.00 C HETATM 48 C39 UNL 1 0.410 5.247 -4.624 1.00 0.00 C HETATM 49 O9 UNL 1 0.169 6.318 -3.717 1.00 0.00 O HETATM 50 C40 UNL 1 -0.514 4.161 -4.294 1.00 0.00 C HETATM 51 O10 UNL 1 -0.473 3.046 -5.116 1.00 0.00 O HETATM 52 P2 UNL 1 -1.691 1.956 -4.820 1.00 0.00 P HETATM 53 O11 UNL 1 -2.325 2.250 -3.485 1.00 0.00 O HETATM 54 O12 UNL 1 -2.938 2.075 -5.988 1.00 0.00 O HETATM 55 O13 UNL 1 -1.187 0.328 -4.778 1.00 0.00 O HETATM 56 C41 UNL 1 -2.358 -0.466 -4.723 1.00 0.00 C HETATM 57 C42 UNL 1 -1.959 -1.928 -4.696 1.00 0.00 C HETATM 58 C43 UNL 1 -3.207 -2.788 -4.853 1.00 0.00 C HETATM 59 O14 UNL 1 -3.932 -3.037 -3.787 1.00 0.00 O HETATM 60 C44 UNL 1 -4.634 -2.724 -2.718 1.00 0.00 C HETATM 61 O15 UNL 1 -4.739 -1.489 -2.462 1.00 0.00 O HETATM 62 C45 UNL 1 -5.248 -3.734 -1.878 1.00 0.00 C HETATM 63 C46 UNL 1 -5.850 -3.355 -0.567 1.00 0.00 C HETATM 64 C47 UNL 1 -4.838 -2.797 0.441 1.00 0.00 C HETATM 65 C48 UNL 1 -5.411 -2.610 1.809 1.00 0.00 C HETATM 66 C49 UNL 1 -4.516 -2.171 2.893 1.00 0.00 C HETATM 67 C50 UNL 1 -4.029 -0.787 3.012 1.00 0.00 C HETATM 68 C51 UNL 1 -3.497 -0.176 1.775 1.00 0.00 C HETATM 69 C52 UNL 1 -2.804 1.136 1.872 1.00 0.00 C HETATM 70 C53 UNL 1 -1.430 1.063 2.530 1.00 0.00 C HETATM 71 C54 UNL 1 -0.752 2.381 2.541 1.00 0.00 C HETATM 72 C55 UNL 1 -1.321 3.417 3.515 1.00 0.00 C HETATM 73 C56 UNL 1 -0.941 2.955 4.865 1.00 0.00 C HETATM 74 C57 UNL 1 -1.273 3.688 6.073 1.00 0.00 C HETATM 75 C58 UNL 1 -0.883 5.122 6.180 1.00 0.00 C HETATM 76 C59 UNL 1 0.487 5.529 5.882 1.00 0.00 C HETATM 77 C60 UNL 1 1.531 4.786 6.645 1.00 0.00 C HETATM 78 C61 UNL 1 2.918 5.350 6.296 1.00 0.00 C HETATM 79 C62 UNL 1 3.038 5.198 4.773 1.00 0.00 C HETATM 80 C63 UNL 1 3.983 4.462 6.899 1.00 0.00 C HETATM 81 C64 UNL 1 3.891 4.336 8.382 1.00 0.00 C HETATM 82 O16 UNL 1 -1.101 -2.013 -5.892 1.00 0.00 O HETATM 83 C65 UNL 1 0.143 -2.526 -5.644 1.00 0.00 C HETATM 84 O17 UNL 1 0.388 -2.927 -4.464 1.00 0.00 O HETATM 85 C66 UNL 1 1.247 -2.638 -6.652 1.00 0.00 C HETATM 86 C67 UNL 1 2.552 -2.431 -5.761 1.00 0.00 C HETATM 87 C68 UNL 1 2.318 -1.081 -5.190 1.00 0.00 C HETATM 88 C69 UNL 1 3.178 -0.477 -4.200 1.00 0.00 C HETATM 89 C70 UNL 1 3.329 -1.180 -2.855 1.00 0.00 C HETATM 90 C71 UNL 1 4.098 -0.255 -1.924 1.00 0.00 C HETATM 91 C72 UNL 1 4.346 -0.742 -0.551 1.00 0.00 C HETATM 92 C73 UNL 1 3.082 -0.995 0.236 1.00 0.00 C HETATM 93 C74 UNL 1 3.447 -1.450 1.627 1.00 0.00 C HETATM 94 C75 UNL 1 2.202 -1.680 2.478 1.00 0.00 C HETATM 95 C76 UNL 1 2.500 -2.019 3.889 1.00 0.00 C HETATM 96 C77 UNL 1 3.234 -3.229 4.238 1.00 0.00 C HETATM 97 C78 UNL 1 2.608 -4.571 3.997 1.00 0.00 C HETATM 98 C79 UNL 1 1.325 -4.723 4.790 1.00 0.00 C HETATM 99 C80 UNL 1 0.817 -6.137 4.610 1.00 0.00 C HETATM 100 C81 UNL 1 -0.454 -6.367 5.394 1.00 0.00 C HETATM 101 C82 UNL 1 -1.633 -5.552 5.009 1.00 0.00 C HETATM 102 C83 UNL 1 -2.739 -5.952 6.041 1.00 0.00 C HETATM 103 C84 UNL 1 -2.281 -5.930 3.695 1.00 0.00 C HETATM 104 C85 UNL 1 -1.441 -5.877 2.483 1.00 0.00 C HETATM 105 H1 UNL 1 -7.774 -0.468 -3.716 1.00 0.00 H HETATM 106 H2 UNL 1 -8.430 -1.240 -2.227 1.00 0.00 H HETATM 107 H3 UNL 1 -9.388 -1.217 -3.745 1.00 0.00 H HETATM 108 H4 UNL 1 -8.935 1.489 -3.413 1.00 0.00 H HETATM 109 H5 UNL 1 -10.394 0.598 -2.722 1.00 0.00 H HETATM 110 H6 UNL 1 -9.255 0.128 -0.666 1.00 0.00 H HETATM 111 H7 UNL 1 -7.737 0.895 -1.146 1.00 0.00 H HETATM 112 H8 UNL 1 -10.447 2.284 -0.818 1.00 0.00 H HETATM 113 H9 UNL 1 -9.140 2.404 0.348 1.00 0.00 H HETATM 114 H10 UNL 1 -9.175 3.339 -2.554 1.00 0.00 H HETATM 115 H11 UNL 1 -9.260 4.386 -1.092 1.00 0.00 H HETATM 116 H12 UNL 1 -6.975 2.573 -2.043 1.00 0.00 H HETATM 117 H13 UNL 1 -7.036 4.377 -2.107 1.00 0.00 H HETATM 118 H14 UNL 1 -7.103 2.867 0.589 1.00 0.00 H HETATM 119 H15 UNL 1 -5.645 4.464 1.342 1.00 0.00 H HETATM 120 H16 UNL 1 -5.750 5.663 -1.565 1.00 0.00 H HETATM 121 H17 UNL 1 -4.168 7.212 -0.726 1.00 0.00 H HETATM 122 H18 UNL 1 -4.077 7.522 1.706 1.00 0.00 H HETATM 123 H19 UNL 1 -4.605 5.879 2.072 1.00 0.00 H HETATM 124 H20 UNL 1 -2.253 6.068 2.454 1.00 0.00 H HETATM 125 H21 UNL 1 -2.432 5.054 0.971 1.00 0.00 H HETATM 126 H22 UNL 1 -2.005 7.130 -0.396 1.00 0.00 H HETATM 127 H23 UNL 1 -1.695 8.029 1.125 1.00 0.00 H HETATM 128 H24 UNL 1 0.061 6.458 1.797 1.00 0.00 H HETATM 129 H25 UNL 1 -0.239 5.407 0.336 1.00 0.00 H HETATM 130 H26 UNL 1 0.952 8.190 0.564 1.00 0.00 H HETATM 131 H27 UNL 1 0.476 7.434 -0.998 1.00 0.00 H HETATM 132 H28 UNL 1 1.789 5.321 -0.198 1.00 0.00 H HETATM 133 H29 UNL 1 2.261 6.270 1.217 1.00 0.00 H HETATM 134 H30 UNL 1 3.310 6.953 -1.572 1.00 0.00 H HETATM 135 H31 UNL 1 3.802 7.665 -0.025 1.00 0.00 H HETATM 136 H32 UNL 1 5.398 2.732 -0.846 1.00 0.00 H HETATM 137 H33 UNL 1 7.093 4.243 -1.024 1.00 0.00 H HETATM 138 H34 UNL 1 6.554 4.650 -2.683 1.00 0.00 H HETATM 139 H35 UNL 1 6.792 0.130 -3.975 1.00 0.00 H HETATM 140 H36 UNL 1 8.544 0.105 -4.022 1.00 0.00 H HETATM 141 H37 UNL 1 7.162 -0.414 -1.366 1.00 0.00 H HETATM 142 H38 UNL 1 8.861 -0.643 -1.818 1.00 0.00 H HETATM 143 H39 UNL 1 6.543 -2.216 -3.082 1.00 0.00 H HETATM 144 H40 UNL 1 8.287 -2.354 -3.419 1.00 0.00 H HETATM 145 H41 UNL 1 8.719 -2.976 -1.159 1.00 0.00 H HETATM 146 H42 UNL 1 7.041 -2.798 -0.641 1.00 0.00 H HETATM 147 H43 UNL 1 7.715 -5.123 -1.026 1.00 0.00 H HETATM 148 H44 UNL 1 8.191 -4.792 -2.719 1.00 0.00 H HETATM 149 H45 UNL 1 5.822 -4.388 -3.339 1.00 0.00 H HETATM 150 H46 UNL 1 6.182 -5.980 -2.623 1.00 0.00 H HETATM 151 H47 UNL 1 5.163 -5.664 -0.612 1.00 0.00 H HETATM 152 H48 UNL 1 4.955 -3.869 -0.792 1.00 0.00 H HETATM 153 H49 UNL 1 3.698 -6.105 -2.505 1.00 0.00 H HETATM 154 H50 UNL 1 3.610 -4.370 -2.873 1.00 0.00 H HETATM 155 H51 UNL 1 2.515 -3.940 -0.651 1.00 0.00 H HETATM 156 H52 UNL 1 2.695 -5.733 -0.330 1.00 0.00 H HETATM 157 H53 UNL 1 1.162 -6.345 -1.884 1.00 0.00 H HETATM 158 H54 UNL 1 1.221 -4.887 -2.887 1.00 0.00 H HETATM 159 H55 UNL 1 -0.079 -5.323 -0.167 1.00 0.00 H HETATM 160 H56 UNL 1 -0.863 -5.097 -1.759 1.00 0.00 H HETATM 161 H57 UNL 1 0.621 -2.896 -1.811 1.00 0.00 H HETATM 162 H58 UNL 1 0.877 -3.252 -0.068 1.00 0.00 H HETATM 163 H59 UNL 1 -1.882 -2.496 -1.263 1.00 0.00 H HETATM 164 H60 UNL 1 -1.414 -2.696 0.457 1.00 0.00 H HETATM 165 H61 UNL 1 -1.424 -0.334 -0.179 1.00 0.00 H HETATM 166 H62 UNL 1 0.212 -0.904 0.264 1.00 0.00 H HETATM 167 H63 UNL 1 0.100 -1.174 -2.514 1.00 0.00 H HETATM 168 H64 UNL 1 0.890 0.097 -1.607 1.00 0.00 H HETATM 169 H65 UNL 1 -0.756 0.397 -2.158 1.00 0.00 H HETATM 170 H66 UNL 1 4.878 2.219 -3.116 1.00 0.00 H HETATM 171 H67 UNL 1 3.358 3.105 -2.683 1.00 0.00 H HETATM 172 H68 UNL 1 5.048 2.561 -6.709 1.00 0.00 H HETATM 173 H69 UNL 1 2.285 4.996 -3.551 1.00 0.00 H HETATM 174 H70 UNL 1 2.415 5.968 -5.005 1.00 0.00 H HETATM 175 H71 UNL 1 0.128 5.735 -5.619 1.00 0.00 H HETATM 176 H72 UNL 1 -0.759 6.646 -3.921 1.00 0.00 H HETATM 177 H73 UNL 1 -1.545 4.495 -4.116 1.00 0.00 H HETATM 178 H74 UNL 1 -0.201 3.735 -3.271 1.00 0.00 H HETATM 179 H75 UNL 1 -2.636 2.699 -6.706 1.00 0.00 H HETATM 180 H76 UNL 1 -3.003 -0.331 -5.610 1.00 0.00 H HETATM 181 H77 UNL 1 -2.899 -0.127 -3.838 1.00 0.00 H HETATM 182 H78 UNL 1 -1.473 -2.191 -3.796 1.00 0.00 H HETATM 183 H79 UNL 1 -2.909 -3.779 -5.337 1.00 0.00 H HETATM 184 H80 UNL 1 -3.828 -2.322 -5.698 1.00 0.00 H HETATM 185 H81 UNL 1 -6.060 -4.258 -2.456 1.00 0.00 H HETATM 186 H82 UNL 1 -4.517 -4.595 -1.694 1.00 0.00 H HETATM 187 H83 UNL 1 -6.427 -4.199 -0.162 1.00 0.00 H HETATM 188 H84 UNL 1 -6.618 -2.554 -0.789 1.00 0.00 H HETATM 189 H85 UNL 1 -4.015 -3.568 0.477 1.00 0.00 H HETATM 190 H86 UNL 1 -4.429 -1.911 -0.052 1.00 0.00 H HETATM 191 H87 UNL 1 -5.918 -3.608 2.053 1.00 0.00 H HETATM 192 H88 UNL 1 -6.261 -1.849 1.782 1.00 0.00 H HETATM 193 H89 UNL 1 -5.096 -2.374 3.868 1.00 0.00 H HETATM 194 H90 UNL 1 -3.650 -2.916 3.023 1.00 0.00 H HETATM 195 H91 UNL 1 -4.835 -0.087 3.394 1.00 0.00 H HETATM 196 H92 UNL 1 -3.247 -0.697 3.819 1.00 0.00 H HETATM 197 H93 UNL 1 -2.829 -0.911 1.283 1.00 0.00 H HETATM 198 H94 UNL 1 -4.424 -0.032 1.100 1.00 0.00 H HETATM 199 H95 UNL 1 -3.422 1.931 2.342 1.00 0.00 H HETATM 200 H96 UNL 1 -2.602 1.493 0.844 1.00 0.00 H HETATM 201 H97 UNL 1 -1.548 0.639 3.552 1.00 0.00 H HETATM 202 H98 UNL 1 -0.801 0.359 1.950 1.00 0.00 H HETATM 203 H99 UNL 1 -0.750 2.877 1.526 1.00 0.00 H HETATM 204 HA0 UNL 1 0.340 2.311 2.795 1.00 0.00 H HETATM 205 HA1 UNL 1 -2.362 3.533 3.268 1.00 0.00 H HETATM 206 HA2 UNL 1 -0.746 4.354 3.248 1.00 0.00 H HETATM 207 HA3 UNL 1 -1.369 1.903 5.001 1.00 0.00 H HETATM 208 HA4 UNL 1 0.169 2.707 4.818 1.00 0.00 H HETATM 209 HA5 UNL 1 -0.794 3.169 6.963 1.00 0.00 H HETATM 210 HA6 UNL 1 -2.381 3.626 6.321 1.00 0.00 H HETATM 211 HA7 UNL 1 -1.068 5.382 7.279 1.00 0.00 H HETATM 212 HA8 UNL 1 -1.673 5.795 5.696 1.00 0.00 H HETATM 213 HA9 UNL 1 0.596 6.616 6.188 1.00 0.00 H HETATM 214 HB0 UNL 1 0.729 5.576 4.787 1.00 0.00 H HETATM 215 HB1 UNL 1 1.399 4.985 7.744 1.00 0.00 H HETATM 216 HB2 UNL 1 1.550 3.724 6.429 1.00 0.00 H HETATM 217 HB3 UNL 1 3.052 6.383 6.594 1.00 0.00 H HETATM 218 HB4 UNL 1 4.133 5.124 4.523 1.00 0.00 H HETATM 219 HB5 UNL 1 2.606 6.086 4.296 1.00 0.00 H HETATM 220 HB6 UNL 1 2.580 4.239 4.525 1.00 0.00 H HETATM 221 HB7 UNL 1 3.900 3.426 6.457 1.00 0.00 H HETATM 222 HB8 UNL 1 5.020 4.839 6.632 1.00 0.00 H HETATM 223 HB9 UNL 1 3.396 3.421 8.749 1.00 0.00 H HETATM 224 HC0 UNL 1 3.447 5.281 8.818 1.00 0.00 H HETATM 225 HC1 UNL 1 4.935 4.320 8.814 1.00 0.00 H HETATM 226 HC2 UNL 1 1.202 -1.900 -7.401 1.00 0.00 H HETATM 227 HC3 UNL 1 1.282 -3.642 -7.017 1.00 0.00 H HETATM 228 HC4 UNL 1 3.394 -2.394 -6.450 1.00 0.00 H HETATM 229 HC5 UNL 1 2.601 -3.262 -5.090 1.00 0.00 H HETATM 230 HC6 UNL 1 2.391 -0.388 -6.124 1.00 0.00 H HETATM 231 HC7 UNL 1 1.208 -0.919 -4.957 1.00 0.00 H HETATM 232 HC8 UNL 1 4.214 -0.369 -4.654 1.00 0.00 H HETATM 233 HC9 UNL 1 2.862 0.573 -4.017 1.00 0.00 H HETATM 234 HD0 UNL 1 4.070 -2.012 -3.067 1.00 0.00 H HETATM 235 HD1 UNL 1 2.439 -1.527 -2.388 1.00 0.00 H HETATM 236 HD2 UNL 1 3.512 0.725 -1.868 1.00 0.00 H HETATM 237 HD3 UNL 1 5.053 -0.039 -2.411 1.00 0.00 H HETATM 238 HD4 UNL 1 4.941 -1.645 -0.598 1.00 0.00 H HETATM 239 HD5 UNL 1 4.939 0.002 0.061 1.00 0.00 H HETATM 240 HD6 UNL 1 2.420 -1.701 -0.228 1.00 0.00 H HETATM 241 HD7 UNL 1 2.489 -0.052 0.392 1.00 0.00 H HETATM 242 HD8 UNL 1 4.158 -0.782 2.115 1.00 0.00 H HETATM 243 HD9 UNL 1 3.963 -2.458 1.541 1.00 0.00 H HETATM 244 HE0 UNL 1 1.617 -2.510 2.044 1.00 0.00 H HETATM 245 HE1 UNL 1 1.558 -0.774 2.476 1.00 0.00 H HETATM 246 HE2 UNL 1 3.061 -1.125 4.289 1.00 0.00 H HETATM 247 HE3 UNL 1 1.510 -1.998 4.431 1.00 0.00 H HETATM 248 HE4 UNL 1 4.213 -3.255 3.659 1.00 0.00 H HETATM 249 HE5 UNL 1 3.575 -3.207 5.306 1.00 0.00 H HETATM 250 HE6 UNL 1 2.336 -4.691 2.940 1.00 0.00 H HETATM 251 HE7 UNL 1 3.315 -5.342 4.367 1.00 0.00 H HETATM 252 HE8 UNL 1 1.608 -4.643 5.874 1.00 0.00 H HETATM 253 HE9 UNL 1 0.585 -3.944 4.610 1.00 0.00 H HETATM 254 HF0 UNL 1 0.729 -6.489 3.579 1.00 0.00 H HETATM 255 HF1 UNL 1 1.566 -6.877 5.079 1.00 0.00 H HETATM 256 HF2 UNL 1 -0.648 -7.458 5.356 1.00 0.00 H HETATM 257 HF3 UNL 1 -0.184 -6.169 6.468 1.00 0.00 H HETATM 258 HF4 UNL 1 -1.532 -4.478 5.069 1.00 0.00 H HETATM 259 HF5 UNL 1 -3.674 -5.443 5.814 1.00 0.00 H HETATM 260 HF6 UNL 1 -2.904 -7.044 5.997 1.00 0.00 H HETATM 261 HF7 UNL 1 -2.370 -5.742 7.061 1.00 0.00 H HETATM 262 HF8 UNL 1 -2.728 -6.944 3.752 1.00 0.00 H HETATM 263 HF9 UNL 1 -3.187 -5.261 3.520 1.00 0.00 H HETATM 264 HG0 UNL 1 -0.715 -5.073 2.394 1.00 0.00 H HETATM 265 HG1 UNL 1 -2.169 -5.690 1.609 1.00 0.00 H HETATM 266 HG2 UNL 1 -1.050 -6.900 2.182 1.00 0.00 H CONECT 1 2 105 106 107 CONECT 2 3 108 109 CONECT 3 4 110 111 CONECT 4 5 112 113 CONECT 5 6 114 115 CONECT 6 7 116 117 CONECT 7 8 8 118 CONECT 8 9 119 CONECT 9 10 10 120 CONECT 10 11 121 CONECT 11 12 122 123 CONECT 12 13 124 125 CONECT 13 14 126 127 CONECT 14 15 128 129 CONECT 15 16 130 131 CONECT 16 17 132 133 CONECT 17 18 134 135 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 41 136 CONECT 22 23 137 138 CONECT 23 24 CONECT 24 25 25 26 CONECT 26 27 139 140 CONECT 27 28 141 142 CONECT 28 29 143 144 CONECT 29 30 145 146 CONECT 30 31 147 148 CONECT 31 32 149 150 CONECT 32 33 151 152 CONECT 33 34 153 154 CONECT 34 35 155 156 CONECT 35 36 157 158 CONECT 36 37 159 160 CONECT 37 38 161 162 CONECT 38 39 163 164 CONECT 39 40 165 166 CONECT 40 167 168 169 CONECT 41 42 170 171 CONECT 42 43 CONECT 43 44 44 45 46 CONECT 45 172 CONECT 46 47 CONECT 47 48 173 174 CONECT 48 49 50 175 CONECT 49 176 CONECT 50 51 177 178 CONECT 51 52 CONECT 52 53 53 54 55 CONECT 54 179 CONECT 55 56 CONECT 56 57 180 181 CONECT 57 58 82 182 CONECT 58 59 183 184 CONECT 59 60 CONECT 60 61 61 62 CONECT 62 63 185 186 CONECT 63 64 187 188 CONECT 64 65 189 190 CONECT 65 66 191 192 CONECT 66 67 193 194 CONECT 67 68 195 196 CONECT 68 69 197 198 CONECT 69 70 199 200 CONECT 70 71 201 202 CONECT 71 72 203 204 CONECT 72 73 205 206 CONECT 73 74 207 208 CONECT 74 75 209 210 CONECT 75 76 211 212 CONECT 76 77 213 214 CONECT 77 78 215 216 CONECT 78 79 80 217 CONECT 79 218 219 220 CONECT 80 81 221 222 CONECT 81 223 224 225 CONECT 82 83 CONECT 83 84 84 85 CONECT 85 86 226 227 CONECT 86 87 228 229 CONECT 87 88 230 231 CONECT 88 89 232 233 CONECT 89 90 234 235 CONECT 90 91 236 237 CONECT 91 92 238 239 CONECT 92 93 240 241 CONECT 93 94 242 243 CONECT 94 95 244 245 CONECT 95 96 246 247 CONECT 96 97 248 249 CONECT 97 98 250 251 CONECT 98 99 252 253 CONECT 99 100 254 255 CONECT 100 101 256 257 CONECT 101 102 103 258 CONECT 102 259 260 261 CONECT 103 104 262 263 CONECT 104 264 265 266 END SMILES for HMDB0238954 (CL(16:0/18:2(9Z,11Z)/a-21:0/a-21:0))[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C=C\CCCCCC INCHI for HMDB0238954 (CL(16:0/18:2(9Z,11Z)/a-21:0/a-21:0))InChI=1S/C85H162O17P2/c1-7-11-13-15-17-19-21-23-24-33-39-45-51-57-63-69-84(89)101-80(73-95-82(87)67-61-55-49-43-37-29-22-20-18-16-14-12-8-2)75-99-103(91,92)97-71-79(86)72-98-104(93,94)100-76-81(102-85(90)70-64-58-52-46-40-34-28-26-31-36-42-48-54-60-66-78(6)10-4)74-96-83(88)68-62-56-50-44-38-32-27-25-30-35-41-47-53-59-65-77(5)9-3/h19,21,23-24,77-81,86H,7-18,20,22,25-76H2,1-6H3,(H,91,92)(H,93,94)/b21-19-,24-23-/t77?,78?,79-,80+,81+/m0/s1 3D Structure for HMDB0238954 (CL(16:0/18:2(9Z,11Z)/a-21:0/a-21:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C85H162O17P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1518.162 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1517.128727752 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-3-({[(2R)-2,3-bis[(18-methylicosanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-(hexadecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-3-{[(2R)-2,3-bis[(18-methylicosanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-3-(hexadecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C=C\CCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C85H162O17P2/c1-7-11-13-15-17-19-21-23-24-33-39-45-51-57-63-69-84(89)101-80(73-95-82(87)67-61-55-49-43-37-29-22-20-18-16-14-12-8-2)75-99-103(91,92)97-71-79(86)72-98-104(93,94)100-76-81(102-85(90)70-64-58-52-46-40-34-28-26-31-36-42-48-54-60-66-78(6)10-4)74-96-83(88)68-62-56-50-44-38-32-27-25-30-35-41-47-53-59-65-77(5)9-3/h19,21,23-24,77-81,86H,7-18,20,22,25-76H2,1-6H3,(H,91,92)(H,93,94)/b21-19-,24-23-/t77?,78?,79-,80+,81+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SWXXCQRYSKTMDB-ASMJCLQDSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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