Showing metabocard for PGP(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)) (HMDB0013529)
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2010-05-13 16:09:34 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:13 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0013529 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PGP(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PGP(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)) is a phosphatidylglycerolphosphate or glycerophospholipid (PGP or GP). It is a glycerophospholipid in which a phosphoglycerol moiety occupies a glycerol substitution site followed by another phosphate moiety. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PGP(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)), in particular, consists of one chain of vaccenic acid at the C-1 position and one chain of docosapentaenoic acid at the C-2 position. The vaccenic acid moiety is derived from butter fat and animal fat, while the docosapentaenoic acid moiety is derived from animal fats and brain. Phosphatidylglycerolphosphate is present at a level of 1-2% in most animal tissues, but it can be the second most abundant phospholipid in lung surfactant at up to 11% of the total. It is well established that the concentration of Phosphatidylglycerolphosphate increases during fetal development. Phosphatidylglycerolphosphate may be present in animal tissues merely as a precursor for diphosphatidylglycerol (cardiolipin). Phosphatidylglycerol is formed from phosphatidic acid by a sequence of enzymatic reactions that proceeds via the intermediate, cytidine diphosphate diacylglycerol (CDP-diacylglycerol). Bioynthesis proceeds by condensation of phosphatidic acid and cytidine triphosphate with elimination of pyrophosphate via the action of phosphatidate cytidyltransferase (or CDP-synthase). CDP-diacylglycerol then reacts with glycerol-3-phosphate via phosphatidylglycerophosphate synthase to form 3-sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid, with the release of cytidine monophosphate (CMP). Finally, phosphatidylglycerol is formed by the action of specific phosphatases. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PGPs have a net charge of -1 at physiological pH and are found in high concentration in mitochondrial membranes and as components of pulmonary surfactant. PGP also serves as a precursor for the synthesis of cardiolipin. PGP is synthesized from CDP-diacylglycerol and glycerol-3-phosphate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0013529 (PGP(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)))
Mrv1652303252017102D
141140 0 0 1 0 999 V2000
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M END
3D MOL for HMDB0013529 (PGP(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)))HMDB0013529
RDKit 3D
PGP(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))
141140 0 0 0 0 0 0 0 0999 V2000
-2.1854 -0.2303 2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0728 2.4923 3.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2199 2.6192 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
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61141 1 0
M END
3D SDF for HMDB0013529 (PGP(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)))
Mrv1652303252017102D
141140 0 0 1 0 999 V2000
22.6031 -3.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9280 -3.5853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.2528 -3.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2782 -3.5853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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27.2916 -2.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.5418 -4.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.9708 -4.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6853 -4.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3998 -4.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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45122 1 0 0 0 0
46123 1 0 0 0 0
47124 1 0 0 0 0
47125 1 0 0 0 0
48126 1 0 0 0 0
49127 1 0 0 0 0
50128 1 0 0 0 0
50129 1 0 0 0 0
51130 1 0 0 0 0
52131 1 0 0 0 0
53132 1 0 0 0 0
53133 1 0 0 0 0
54134 1 0 0 0 0
55135 1 0 0 0 0
56136 1 0 0 0 0
56137 1 0 0 0 0
57138 1 0 0 0 0
57139 1 0 0 0 0
62140 1 0 0 0 0
63141 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0013529
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]O[C@@]([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])([H])OP(=O)(O[H])OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C46H80O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21-22,26,28,32,34,43-44,47H,3-10,12,15,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b13-11-,16-14-,19-17-,22-21-,28-26-,34-32-/t43-,44+/m0/s1
> <INCHI_KEY>
GZTZMYPLHAFQNJ-SSGVCTBFSA-N
> <FORMULA>
C46H80O13P2
> <MOLECULAR_WEIGHT>
903.0671
> <EXACT_MASS>
902.50741567
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
100.70560546768013
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid
> <ALOGPS_LOGP>
7.81
> <JCHEM_LOGP>
12.198504867999999
> <ALOGPS_LOGS>
-6.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.04020614366377
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792963912315
> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644
> <JCHEM_POLAR_SURFACE_AREA>
195.35
> <JCHEM_REFRACTIVITY>
249.6894000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.22e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0013529 (PGP(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)))HMDB0013529
RDKit 3D
PGP(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))
141140 0 0 0 0 0 0 0 0999 V2000
-2.1854 -0.2303 2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1911 -1.4211 1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2147 -2.4069 1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2881 -3.6554 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6988 -3.3770 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8419 -4.6080 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0276 -4.9166 -2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2073 -4.1073 -1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4646 -4.5211 -1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9208 -5.5757 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3638 -6.9193 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4873 -7.1889 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6290 -7.7455 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3072 -8.3285 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6895 -8.4724 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4939 -8.0239 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5349 -7.2998 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2499 -8.0199 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1059 -7.5934 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0516 -6.4045 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8966 -5.3093 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0759 -4.2253 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7434 -4.4328 -1.9344 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5849 -2.9465 -0.4642 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7322 -2.0168 -1.5044 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2050 -1.5763 -1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 -0.6465 -2.6770 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3874 0.0381 -3.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4580 -0.1899 -2.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3481 0.9905 -4.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1045 2.4237 -3.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0384 3.3390 -4.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7766 4.7538 -4.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 4.9602 -3.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2906 6.4678 -3.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0318 6.7881 -2.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 6.3339 -1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9915 7.1018 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8915 6.6805 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8871 6.1893 1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2509 5.9888 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7053 4.5301 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6449 4.0638 2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1198 2.7007 2.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4627 1.5612 2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6499 1.5190 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9421 -0.7607 -1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2185 0.0273 -0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2919 1.4457 -0.4518 P 0 0 0 0 0 5 0 0 0 0 0 0
-1.1198 1.0433 -0.7936 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8534 2.4259 -1.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3279 2.3287 0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7859 3.1661 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9442 4.0483 2.1376 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1137 4.7982 1.9249 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0897 3.3037 3.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0428 2.5455 3.7282 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1243 1.7139 5.1702 P 0 0 0 0 0 5 0 0 0 0 0 0
-1.3915 0.8893 5.2180 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1792 0.6544 5.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2234 2.8013 6.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4538 -0.6232 3.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 0.2656 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9529 0.5206 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5152 -1.1815 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2011 -1.9203 1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8616 -2.6926 2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2049 -1.9332 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8902 -4.4021 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2179 -4.0422 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4455 -2.6142 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7470 -2.8760 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0098 -5.2994 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0081 -5.8693 -2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4563 -3.7893 -3.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9916 -3.0689 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2671 -3.6528 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0401 -5.5240 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2496 -6.8726 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8590 -7.7223 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4720 -6.8449 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0138 -7.7878 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5826 -7.8943 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4093 -9.4141 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2886 -9.0203 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1847 -8.2368 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3637 -6.2693 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9762 -7.2003 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3103 -8.9407 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7923 -8.1705 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8398 -5.8975 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6785 -6.7443 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3500 -4.9674 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8989 -5.7297 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4541 -2.4944 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8484 -2.4726 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4377 -1.0929 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5923 0.6737 -4.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3168 1.0167 -4.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2439 2.5143 -3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0125 2.7228 -3.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3580 2.9492 -5.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0558 3.3110 -5.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6016 5.1689 -4.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6908 5.3956 -5.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5804 4.5430 -2.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6070 4.5580 -4.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2285 6.9151 -4.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1748 6.8935 -3.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1191 6.4173 -3.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9098 7.9132 -2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0697 6.5285 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 5.2570 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9556 6.9182 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6923 8.1944 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9002 6.7835 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6240 5.9292 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9185 6.5578 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4962 6.4334 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7362 4.4293 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0271 3.9537 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2922 4.7725 2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5872 4.2312 2.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0728 2.4923 3.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2199 2.6192 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3542 1.5305 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8635 0.6175 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9329 0.4433 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 1.6757 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4959 2.1467 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2421 -0.1441 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1531 -0.9220 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 2.1345 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6707 2.5041 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 3.7989 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 4.8017 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8290 4.2203 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9675 2.6122 3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2983 4.0163 4.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 0.8375 6.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5978 2.2770 7.2642 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 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
25 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
49 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
58 61 1 0
1 62 1 0
1 63 1 0
1 64 1 0
2 65 1 0
2 66 1 0
3 67 1 0
3 68 1 0
4 69 1 0
4 70 1 0
5 71 1 0
5 72 1 0
6 73 1 0
7 74 1 0
8 75 1 0
8 76 1 0
9 77 1 0
10 78 1 0
11 79 1 0
11 80 1 0
12 81 1 0
13 82 1 0
14 83 1 0
14 84 1 0
15 85 1 0
16 86 1 0
17 87 1 0
17 88 1 0
18 89 1 0
19 90 1 0
20 91 1 0
20 92 1 0
21 93 1 0
21 94 1 0
25 95 1 6
26 96 1 0
26 97 1 0
30 98 1 0
30 99 1 0
31100 1 0
31101 1 0
32102 1 0
32103 1 0
33104 1 0
33105 1 0
34106 1 0
34107 1 0
35108 1 0
35109 1 0
36110 1 0
36111 1 0
37112 1 0
37113 1 0
38114 1 0
38115 1 0
39116 1 0
40117 1 0
41118 1 0
41119 1 0
42120 1 0
42121 1 0
43122 1 0
43123 1 0
44124 1 0
44125 1 0
45126 1 0
45127 1 0
46128 1 0
46129 1 0
46130 1 0
47131 1 0
47132 1 0
51133 1 0
53134 1 0
53135 1 0
54136 1 1
55137 1 0
56138 1 0
56139 1 0
60140 1 0
61141 1 0
M END
PDB for HMDB0013529 (PGP(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)))HEADER PROTEIN 25-MAR-20 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-MAR-20 0 HETATM 1 C UNK 0 42.192 -5.965 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 40.932 -6.693 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 39.672 -5.965 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 43.453 -6.693 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 38.412 -6.693 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 39.949 -8.148 0.000 0.00 0.00 O+0 HETATM 7 P UNK 0 44.713 -5.965 0.000 0.00 0.00 P+0 HETATM 8 O UNK 0 43.985 -4.705 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 45.440 -7.225 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 45.973 -5.237 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 47.233 -5.965 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 48.494 -5.237 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 49.754 -5.965 0.000 0.00 0.00 C+0 HETATM 14 H UNK 0 42.029 -8.203 0.000 0.00 0.00 H+0 HETATM 15 O UNK 0 50.944 -5.169 0.000 0.00 0.00 O+0 HETATM 16 H UNK 0 49.569 -3.959 0.000 0.00 0.00 H+0 HETATM 17 O UNK 0 47.351 -3.959 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 14.405 -5.923 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 15.739 -6.693 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 17.073 -5.923 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 18.406 -6.693 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 19.740 -5.923 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 21.074 -6.693 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 22.407 -5.923 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 23.741 -5.923 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 25.075 -6.693 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 26.408 -5.923 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 27.742 -6.693 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 29.076 -5.923 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 30.410 -6.693 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 31.743 -5.923 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 33.077 -6.693 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 34.411 -5.923 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 35.744 -6.693 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 37.078 -5.923 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 37.078 -4.383 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 10.607 -8.918 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 11.941 -8.148 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 13.275 -8.918 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 14.609 -8.148 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 15.942 -8.918 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 17.276 -8.148 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 18.610 -8.148 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 19.943 -8.918 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 21.277 -8.148 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 22.611 -8.148 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 23.944 -8.918 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 25.278 -8.148 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 26.612 -8.148 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 27.945 -8.918 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 29.279 -8.148 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 30.613 -8.148 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 31.947 -8.918 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 33.280 -8.148 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 34.614 -8.148 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 35.948 -8.918 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 37.281 -8.148 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 38.615 -8.918 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 38.615 -10.458 0.000 0.00 0.00 O+0 HETATM 60 P UNK 0 52.326 -5.850 0.000 0.00 0.00 P+0 HETATM 61 O UNK 0 53.707 -6.530 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 53.006 -4.468 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 51.645 -7.231 0.000 0.00 0.00 O+0 HETATM 64 H UNK 0 41.553 -4.455 0.000 0.00 0.00 H+0 HETATM 65 H UNK 0 42.919 -4.492 0.000 0.00 0.00 H+0 HETATM 66 H UNK 0 40.454 -4.511 0.000 0.00 0.00 H+0 HETATM 67 H UNK 0 39.175 -4.282 0.000 0.00 0.00 H+0 HETATM 68 H UNK 0 45.110 -8.865 0.000 0.00 0.00 H+0 HETATM 69 H UNK 0 46.853 -7.680 0.000 0.00 0.00 H+0 HETATM 70 H UNK 0 48.111 -7.383 0.000 0.00 0.00 H+0 HETATM 71 H UNK 0 49.196 -7.501 0.000 0.00 0.00 H+0 HETATM 72 H UNK 0 50.575 -7.366 0.000 0.00 0.00 H+0 HETATM 73 H UNK 0 47.638 -2.325 0.000 0.00 0.00 H+0 HETATM 74 H UNK 0 14.912 -4.240 0.000 0.00 0.00 H+0 HETATM 75 H UNK 0 13.537 -4.295 0.000 0.00 0.00 H+0 HETATM 76 H UNK 0 13.463 -7.677 0.000 0.00 0.00 H+0 HETATM 77 H UNK 0 15.421 -8.026 0.000 0.00 0.00 H+0 HETATM 78 H UNK 0 16.440 -8.130 0.000 0.00 0.00 H+0 HETATM 79 H UNK 0 16.240 -4.255 0.000 0.00 0.00 H+0 HETATM 80 H UNK 0 17.674 -4.162 0.000 0.00 0.00 H+0 HETATM 81 H UNK 0 17.403 -7.054 0.000 0.00 0.00 H+0 HETATM 82 H UNK 0 19.456 -8.061 0.000 0.00 0.00 H+0 HETATM 83 H UNK 0 19.028 -4.096 0.000 0.00 0.00 H+0 HETATM 84 H UNK 0 20.342 -4.208 0.000 0.00 0.00 H+0 HETATM 85 H UNK 0 20.339 -8.111 0.000 0.00 0.00 H+0 HETATM 86 H UNK 0 22.051 -7.534 0.000 0.00 0.00 H+0 HETATM 87 H UNK 0 22.113 -4.139 0.000 0.00 0.00 H+0 HETATM 88 H UNK 0 23.927 -4.111 0.000 0.00 0.00 H+0 HETATM 89 H UNK 0 23.940 -7.947 0.000 0.00 0.00 H+0 HETATM 90 H UNK 0 25.660 -8.931 0.000 0.00 0.00 H+0 HETATM 91 H UNK 0 25.691 -4.220 0.000 0.00 0.00 H+0 HETATM 92 H UNK 0 27.142 -4.091 0.000 0.00 0.00 H+0 HETATM 93 H UNK 0 27.459 -7.984 0.000 0.00 0.00 H+0 HETATM 94 H UNK 0 28.413 -8.165 0.000 0.00 0.00 H+0 HETATM 95 H UNK 0 28.430 -4.149 0.000 0.00 0.00 H+0 HETATM 96 H UNK 0 29.774 -4.181 0.000 0.00 0.00 H+0 HETATM 97 H UNK 0 29.428 -7.107 0.000 0.00 0.00 H+0 HETATM 98 H UNK 0 31.435 -8.097 0.000 0.00 0.00 H+0 HETATM 99 H UNK 0 31.081 -4.083 0.000 0.00 0.00 H+0 HETATM 100 H UNK 0 32.475 -4.228 0.000 0.00 0.00 H+0 HETATM 101 H UNK 0 32.318 -8.102 0.000 0.00 0.00 H+0 HETATM 102 H UNK 0 33.757 -8.780 0.000 0.00 0.00 H+0 HETATM 103 H UNK 0 33.694 -4.257 0.000 0.00 0.00 H+0 HETATM 104 H UNK 0 34.931 -4.049 0.000 0.00 0.00 H+0 HETATM 105 H UNK 0 35.434 -7.996 0.000 0.00 0.00 H+0 HETATM 106 H UNK 0 36.466 -8.117 0.000 0.00 0.00 H+0 HETATM 107 H UNK 0 9.014 -8.363 0.000 0.00 0.00 H+0 HETATM 108 H UNK 0 9.235 -9.897 0.000 0.00 0.00 H+0 HETATM 109 H UNK 0 10.890 -10.519 0.000 0.00 0.00 H+0 HETATM 110 H UNK 0 10.421 -7.319 0.000 0.00 0.00 H+0 HETATM 111 H UNK 0 11.620 -6.634 0.000 0.00 0.00 H+0 HETATM 112 H UNK 0 12.221 -10.446 0.000 0.00 0.00 H+0 HETATM 113 H UNK 0 13.823 -10.591 0.000 0.00 0.00 H+0 HETATM 114 H UNK 0 12.897 -6.885 0.000 0.00 0.00 H+0 HETATM 115 H UNK 0 14.035 -6.756 0.000 0.00 0.00 H+0 HETATM 116 H UNK 0 15.186 -10.589 0.000 0.00 0.00 H+0 HETATM 117 H UNK 0 16.539 -10.619 0.000 0.00 0.00 H+0 HETATM 118 H UNK 0 16.549 -6.780 0.000 0.00 0.00 H+0 HETATM 119 H UNK 0 19.254 -6.784 0.000 0.00 0.00 H+0 HETATM 120 H UNK 0 19.212 -10.624 0.000 0.00 0.00 H+0 HETATM 121 H UNK 0 20.515 -10.734 0.000 0.00 0.00 H+0 HETATM 122 H UNK 0 20.306 -6.894 0.000 0.00 0.00 H+0 HETATM 123 H UNK 0 22.980 -6.684 0.000 0.00 0.00 H+0 HETATM 124 H UNK 0 23.170 -10.625 0.000 0.00 0.00 H+0 HETATM 125 H UNK 0 24.334 -10.682 0.000 0.00 0.00 H+0 HETATM 126 H UNK 0 24.221 -6.912 0.000 0.00 0.00 H+0 HETATM 127 H UNK 0 26.818 -6.664 0.000 0.00 0.00 H+0 HETATM 128 H UNK 0 27.019 -10.118 0.000 0.00 0.00 H+0 HETATM 129 H UNK 0 28.252 -10.711 0.000 0.00 0.00 H+0 HETATM 130 H UNK 0 28.594 -6.791 0.000 0.00 0.00 H+0 HETATM 131 H UNK 0 31.265 -6.774 0.000 0.00 0.00 H+0 HETATM 132 H UNK 0 30.989 -10.542 0.000 0.00 0.00 H+0 HETATM 133 H UNK 0 32.235 -10.836 0.000 0.00 0.00 H+0 HETATM 134 H UNK 0 32.283 -6.933 0.000 0.00 0.00 H+0 HETATM 135 H UNK 0 34.872 -6.666 0.000 0.00 0.00 H+0 HETATM 136 H UNK 0 35.223 -10.477 0.000 0.00 0.00 H+0 HETATM 137 H UNK 0 36.447 -10.654 0.000 0.00 0.00 H+0 HETATM 138 H UNK 0 36.638 -6.792 0.000 0.00 0.00 H+0 HETATM 139 H UNK 0 37.642 -6.776 0.000 0.00 0.00 H+0 HETATM 140 H UNK 0 54.607 -4.209 0.000 0.00 0.00 H+0 HETATM 141 H UNK 0 53.093 -8.153 0.000 0.00 0.00 H+0 CONECT 1 2 4 64 65 CONECT 2 1 3 6 14 CONECT 3 2 5 66 67 CONECT 4 1 7 CONECT 5 3 35 CONECT 6 2 58 CONECT 7 4 8 9 10 CONECT 8 7 CONECT 9 7 68 CONECT 10 7 11 CONECT 11 10 12 69 70 CONECT 12 11 13 16 17 CONECT 13 12 15 71 72 CONECT 14 2 CONECT 15 13 60 CONECT 16 12 CONECT 17 12 73 CONECT 18 19 74 75 76 CONECT 19 18 20 77 78 CONECT 20 19 21 79 80 CONECT 21 20 22 81 82 CONECT 22 21 23 83 84 CONECT 23 22 24 85 86 CONECT 24 23 25 87 CONECT 25 24 26 88 CONECT 26 25 27 89 90 CONECT 27 26 28 91 92 CONECT 28 27 29 93 94 CONECT 29 28 30 95 96 CONECT 30 29 31 97 98 CONECT 31 30 32 99 100 CONECT 32 31 33 101 102 CONECT 33 32 34 103 104 CONECT 34 33 35 105 106 CONECT 35 34 36 5 CONECT 36 35 CONECT 37 38 107 108 109 CONECT 38 37 39 110 111 CONECT 39 38 40 112 113 CONECT 40 39 41 114 115 CONECT 41 40 42 116 117 CONECT 42 41 43 118 CONECT 43 42 44 119 CONECT 44 43 45 120 121 CONECT 45 44 46 122 CONECT 46 45 47 123 CONECT 47 46 48 124 125 CONECT 48 47 49 126 CONECT 49 48 50 127 CONECT 50 49 51 128 129 CONECT 51 50 52 130 CONECT 52 51 53 131 CONECT 53 52 54 132 133 CONECT 54 53 55 134 CONECT 55 54 56 135 CONECT 56 55 57 136 137 CONECT 57 56 58 138 139 CONECT 58 57 6 59 CONECT 59 58 CONECT 60 61 62 63 15 CONECT 61 60 CONECT 62 60 140 CONECT 63 60 141 CONECT 64 1 CONECT 65 1 CONECT 66 3 CONECT 67 3 CONECT 68 9 CONECT 69 11 CONECT 70 11 CONECT 71 13 CONECT 72 13 CONECT 73 17 CONECT 74 18 CONECT 75 18 CONECT 76 18 CONECT 77 19 CONECT 78 19 CONECT 79 20 CONECT 80 20 CONECT 81 21 CONECT 82 21 CONECT 83 22 CONECT 84 22 CONECT 85 23 CONECT 86 23 CONECT 87 24 CONECT 88 25 CONECT 89 26 CONECT 90 26 CONECT 91 27 CONECT 92 27 CONECT 93 28 CONECT 94 28 CONECT 95 29 CONECT 96 29 CONECT 97 30 CONECT 98 30 CONECT 99 31 CONECT 100 31 CONECT 101 32 CONECT 102 32 CONECT 103 33 CONECT 104 33 CONECT 105 34 CONECT 106 34 CONECT 107 37 CONECT 108 37 CONECT 109 37 CONECT 110 38 CONECT 111 38 CONECT 112 39 CONECT 113 39 CONECT 114 40 CONECT 115 40 CONECT 116 41 CONECT 117 41 CONECT 118 42 CONECT 119 43 CONECT 120 44 CONECT 121 44 CONECT 122 45 CONECT 123 46 CONECT 124 47 CONECT 125 47 CONECT 126 48 CONECT 127 49 CONECT 128 50 CONECT 129 50 CONECT 130 51 CONECT 131 52 CONECT 132 53 CONECT 133 53 CONECT 134 54 CONECT 135 55 CONECT 136 56 CONECT 137 56 CONECT 138 57 CONECT 139 57 CONECT 140 62 CONECT 141 63 MASTER 0 0 0 0 0 0 0 0 141 0 280 0 END 3D PDB for HMDB0013529 (PGP(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)))COMPND HMDB0013529 HETATM 1 C1 UNL 1 -2.185 -0.230 2.008 1.00 0.00 C HETATM 2 C2 UNL 1 -2.191 -1.421 1.065 1.00 0.00 C HETATM 3 C3 UNL 1 -3.215 -2.407 1.609 1.00 0.00 C HETATM 4 C4 UNL 1 -3.288 -3.655 0.769 1.00 0.00 C HETATM 5 C5 UNL 1 -3.699 -3.377 -0.677 1.00 0.00 C HETATM 6 C6 UNL 1 -3.842 -4.608 -1.476 1.00 0.00 C HETATM 7 C7 UNL 1 -5.028 -4.917 -2.050 1.00 0.00 C HETATM 8 C8 UNL 1 -6.207 -4.107 -1.946 1.00 0.00 C HETATM 9 C9 UNL 1 -7.465 -4.521 -1.400 1.00 0.00 C HETATM 10 C10 UNL 1 -7.921 -5.576 -0.921 1.00 0.00 C HETATM 11 C11 UNL 1 -7.364 -6.919 -0.693 1.00 0.00 C HETATM 12 C12 UNL 1 -7.487 -7.189 0.771 1.00 0.00 C HETATM 13 C13 UNL 1 -6.629 -7.745 1.538 1.00 0.00 C HETATM 14 C14 UNL 1 -5.307 -8.329 1.350 1.00 0.00 C HETATM 15 C15 UNL 1 -4.690 -8.472 0.069 1.00 0.00 C HETATM 16 C16 UNL 1 -3.494 -8.024 -0.242 1.00 0.00 C HETATM 17 C17 UNL 1 -2.535 -7.300 0.582 1.00 0.00 C HETATM 18 C18 UNL 1 -1.250 -8.020 0.846 1.00 0.00 C HETATM 19 C19 UNL 1 -0.106 -7.593 0.394 1.00 0.00 C HETATM 20 C20 UNL 1 0.052 -6.405 -0.415 1.00 0.00 C HETATM 21 C21 UNL 1 0.897 -5.309 0.249 1.00 0.00 C HETATM 22 C22 UNL 1 1.076 -4.225 -0.716 1.00 0.00 C HETATM 23 O1 UNL 1 0.743 -4.433 -1.934 1.00 0.00 O HETATM 24 O2 UNL 1 1.585 -2.947 -0.464 1.00 0.00 O HETATM 25 C23 UNL 1 1.732 -2.017 -1.504 1.00 0.00 C HETATM 26 C24 UNL 1 3.205 -1.576 -1.623 1.00 0.00 C HETATM 27 O3 UNL 1 3.252 -0.647 -2.677 1.00 0.00 O HETATM 28 C25 UNL 1 4.387 0.038 -3.094 1.00 0.00 C HETATM 29 O4 UNL 1 5.458 -0.190 -2.469 1.00 0.00 O HETATM 30 C26 UNL 1 4.348 0.990 -4.222 1.00 0.00 C HETATM 31 C27 UNL 1 4.105 2.424 -3.775 1.00 0.00 C HETATM 32 C28 UNL 1 4.038 3.339 -4.960 1.00 0.00 C HETATM 33 C29 UNL 1 3.777 4.754 -4.607 1.00 0.00 C HETATM 34 C30 UNL 1 2.483 4.960 -3.851 1.00 0.00 C HETATM 35 C31 UNL 1 2.291 6.468 -3.680 1.00 0.00 C HETATM 36 C32 UNL 1 1.032 6.788 -2.963 1.00 0.00 C HETATM 37 C33 UNL 1 0.948 6.334 -1.538 1.00 0.00 C HETATM 38 C34 UNL 1 1.991 7.102 -0.715 1.00 0.00 C HETATM 39 C35 UNL 1 1.891 6.681 0.680 1.00 0.00 C HETATM 40 C36 UNL 1 2.887 6.189 1.389 1.00 0.00 C HETATM 41 C37 UNL 1 4.251 5.989 0.902 1.00 0.00 C HETATM 42 C38 UNL 1 4.705 4.530 0.978 1.00 0.00 C HETATM 43 C39 UNL 1 4.645 4.064 2.389 1.00 0.00 C HETATM 44 C40 UNL 1 5.120 2.701 2.703 1.00 0.00 C HETATM 45 C41 UNL 1 4.463 1.561 2.021 1.00 0.00 C HETATM 46 C42 UNL 1 4.650 1.519 0.540 1.00 0.00 C HETATM 47 C43 UNL 1 0.942 -0.761 -1.421 1.00 0.00 C HETATM 48 O5 UNL 1 1.219 0.027 -0.333 1.00 0.00 O HETATM 49 P1 UNL 1 0.292 1.446 -0.452 1.00 0.00 P HETATM 50 O6 UNL 1 -1.120 1.043 -0.794 1.00 0.00 O HETATM 51 O7 UNL 1 0.853 2.426 -1.709 1.00 0.00 O HETATM 52 O8 UNL 1 0.328 2.329 0.984 1.00 0.00 O HETATM 53 C44 UNL 1 -0.786 3.166 0.945 1.00 0.00 C HETATM 54 C45 UNL 1 -0.944 4.048 2.138 1.00 0.00 C HETATM 55 O9 UNL 1 -2.114 4.798 1.925 1.00 0.00 O HETATM 56 C46 UNL 1 -1.090 3.304 3.423 1.00 0.00 C HETATM 57 O10 UNL 1 0.043 2.545 3.728 1.00 0.00 O HETATM 58 P2 UNL 1 -0.124 1.714 5.170 1.00 0.00 P HETATM 59 O11 UNL 1 -1.391 0.889 5.218 1.00 0.00 O HETATM 60 O12 UNL 1 1.179 0.654 5.373 1.00 0.00 O HETATM 61 O13 UNL 1 -0.223 2.801 6.485 1.00 0.00 O HETATM 62 H1 UNL 1 -2.454 -0.623 3.036 1.00 0.00 H HETATM 63 H2 UNL 1 -1.219 0.266 2.000 1.00 0.00 H HETATM 64 H3 UNL 1 -2.953 0.521 1.759 1.00 0.00 H HETATM 65 H4 UNL 1 -2.515 -1.182 0.045 1.00 0.00 H HETATM 66 H5 UNL 1 -1.201 -1.920 1.091 1.00 0.00 H HETATM 67 H6 UNL 1 -2.862 -2.693 2.636 1.00 0.00 H HETATM 68 H7 UNL 1 -4.205 -1.933 1.767 1.00 0.00 H HETATM 69 H8 UNL 1 -3.890 -4.402 1.272 1.00 0.00 H HETATM 70 H9 UNL 1 -2.218 -4.042 0.771 1.00 0.00 H HETATM 71 H10 UNL 1 -4.445 -2.614 -0.757 1.00 0.00 H HETATM 72 H11 UNL 1 -2.747 -2.876 -1.098 1.00 0.00 H HETATM 73 H12 UNL 1 -3.010 -5.299 -1.654 1.00 0.00 H HETATM 74 H13 UNL 1 -5.008 -5.869 -2.629 1.00 0.00 H HETATM 75 H14 UNL 1 -6.456 -3.789 -3.051 1.00 0.00 H HETATM 76 H15 UNL 1 -5.992 -3.069 -1.531 1.00 0.00 H HETATM 77 H16 UNL 1 -8.267 -3.653 -1.403 1.00 0.00 H HETATM 78 H17 UNL 1 -9.040 -5.524 -0.562 1.00 0.00 H HETATM 79 H18 UNL 1 -6.250 -6.873 -0.871 1.00 0.00 H HETATM 80 H19 UNL 1 -7.859 -7.722 -1.240 1.00 0.00 H HETATM 81 H20 UNL 1 -8.472 -6.845 1.225 1.00 0.00 H HETATM 82 H21 UNL 1 -7.014 -7.788 2.640 1.00 0.00 H HETATM 83 H22 UNL 1 -4.583 -7.894 2.112 1.00 0.00 H HETATM 84 H23 UNL 1 -5.409 -9.414 1.774 1.00 0.00 H HETATM 85 H24 UNL 1 -5.289 -9.020 -0.705 1.00 0.00 H HETATM 86 H25 UNL 1 -3.185 -8.237 -1.290 1.00 0.00 H HETATM 87 H26 UNL 1 -2.364 -6.269 0.291 1.00 0.00 H HETATM 88 H27 UNL 1 -2.976 -7.200 1.631 1.00 0.00 H HETATM 89 H28 UNL 1 -1.310 -8.941 1.447 1.00 0.00 H HETATM 90 H29 UNL 1 0.792 -8.170 0.642 1.00 0.00 H HETATM 91 H30 UNL 1 -0.840 -5.898 -0.780 1.00 0.00 H HETATM 92 H31 UNL 1 0.679 -6.744 -1.328 1.00 0.00 H HETATM 93 H32 UNL 1 0.350 -4.967 1.138 1.00 0.00 H HETATM 94 H33 UNL 1 1.899 -5.730 0.527 1.00 0.00 H HETATM 95 H34 UNL 1 1.454 -2.494 -2.490 1.00 0.00 H HETATM 96 H35 UNL 1 3.848 -2.473 -1.808 1.00 0.00 H HETATM 97 H36 UNL 1 3.438 -1.093 -0.668 1.00 0.00 H HETATM 98 H37 UNL 1 3.592 0.674 -4.992 1.00 0.00 H HETATM 99 H38 UNL 1 5.317 1.017 -4.797 1.00 0.00 H HETATM 100 H39 UNL 1 3.244 2.514 -3.087 1.00 0.00 H HETATM 101 H40 UNL 1 5.013 2.723 -3.177 1.00 0.00 H HETATM 102 H41 UNL 1 3.358 2.949 -5.757 1.00 0.00 H HETATM 103 H42 UNL 1 5.056 3.311 -5.456 1.00 0.00 H HETATM 104 H43 UNL 1 4.602 5.169 -4.024 1.00 0.00 H HETATM 105 H44 UNL 1 3.691 5.396 -5.528 1.00 0.00 H HETATM 106 H45 UNL 1 2.580 4.543 -2.821 1.00 0.00 H HETATM 107 H46 UNL 1 1.607 4.558 -4.376 1.00 0.00 H HETATM 108 H47 UNL 1 2.228 6.915 -4.701 1.00 0.00 H HETATM 109 H48 UNL 1 3.175 6.893 -3.175 1.00 0.00 H HETATM 110 H49 UNL 1 0.119 6.417 -3.487 1.00 0.00 H HETATM 111 H50 UNL 1 0.910 7.913 -2.923 1.00 0.00 H HETATM 112 H51 UNL 1 -0.070 6.528 -1.136 1.00 0.00 H HETATM 113 H52 UNL 1 1.208 5.257 -1.491 1.00 0.00 H HETATM 114 H53 UNL 1 2.956 6.918 -1.178 1.00 0.00 H HETATM 115 H54 UNL 1 1.692 8.194 -0.760 1.00 0.00 H HETATM 116 H55 UNL 1 0.900 6.783 1.176 1.00 0.00 H HETATM 117 H56 UNL 1 2.624 5.929 2.435 1.00 0.00 H HETATM 118 H57 UNL 1 4.918 6.558 1.633 1.00 0.00 H HETATM 119 H58 UNL 1 4.496 6.433 -0.068 1.00 0.00 H HETATM 120 H59 UNL 1 5.736 4.429 0.596 1.00 0.00 H HETATM 121 H60 UNL 1 4.027 3.954 0.299 1.00 0.00 H HETATM 122 H61 UNL 1 5.292 4.773 2.998 1.00 0.00 H HETATM 123 H62 UNL 1 3.587 4.231 2.766 1.00 0.00 H HETATM 124 H63 UNL 1 5.073 2.492 3.811 1.00 0.00 H HETATM 125 H64 UNL 1 6.220 2.619 2.477 1.00 0.00 H HETATM 126 H65 UNL 1 3.354 1.531 2.205 1.00 0.00 H HETATM 127 H66 UNL 1 4.864 0.617 2.457 1.00 0.00 H HETATM 128 H67 UNL 1 4.933 0.443 0.286 1.00 0.00 H HETATM 129 H68 UNL 1 3.724 1.676 -0.046 1.00 0.00 H HETATM 130 H69 UNL 1 5.496 2.147 0.180 1.00 0.00 H HETATM 131 H70 UNL 1 1.242 -0.144 -2.326 1.00 0.00 H HETATM 132 H71 UNL 1 -0.153 -0.922 -1.572 1.00 0.00 H HETATM 133 H72 UNL 1 0.542 2.134 -2.583 1.00 0.00 H HETATM 134 H73 UNL 1 -1.671 2.504 0.871 1.00 0.00 H HETATM 135 H74 UNL 1 -0.733 3.799 0.038 1.00 0.00 H HETATM 136 H75 UNL 1 -0.129 4.802 2.237 1.00 0.00 H HETATM 137 H76 UNL 1 -2.829 4.220 1.519 1.00 0.00 H HETATM 138 H77 UNL 1 -1.967 2.612 3.307 1.00 0.00 H HETATM 139 H78 UNL 1 -1.298 4.016 4.233 1.00 0.00 H HETATM 140 H79 UNL 1 1.590 0.837 6.256 1.00 0.00 H HETATM 141 H80 UNL 1 -0.598 2.277 7.264 1.00 0.00 H CONECT 1 2 62 63 64 CONECT 2 3 65 66 CONECT 3 4 67 68 CONECT 4 5 69 70 CONECT 5 6 71 72 CONECT 6 7 7 73 CONECT 7 8 74 CONECT 8 9 75 76 CONECT 9 10 10 77 CONECT 10 11 78 CONECT 11 12 79 80 CONECT 12 13 13 81 CONECT 13 14 82 CONECT 14 15 83 84 CONECT 15 16 16 85 CONECT 16 17 86 CONECT 17 18 87 88 CONECT 18 19 19 89 CONECT 19 20 90 CONECT 20 21 91 92 CONECT 21 22 93 94 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 47 95 CONECT 26 27 96 97 CONECT 27 28 CONECT 28 29 29 30 CONECT 30 31 98 99 CONECT 31 32 100 101 CONECT 32 33 102 103 CONECT 33 34 104 105 CONECT 34 35 106 107 CONECT 35 36 108 109 CONECT 36 37 110 111 CONECT 37 38 112 113 CONECT 38 39 114 115 CONECT 39 40 40 116 CONECT 40 41 117 CONECT 41 42 118 119 CONECT 42 43 120 121 CONECT 43 44 122 123 CONECT 44 45 124 125 CONECT 45 46 126 127 CONECT 46 128 129 130 CONECT 47 48 131 132 CONECT 48 49 CONECT 49 50 50 51 52 CONECT 51 133 CONECT 52 53 CONECT 53 54 134 135 CONECT 54 55 56 136 CONECT 55 137 CONECT 56 57 138 139 CONECT 57 58 CONECT 58 59 59 60 61 CONECT 60 140 CONECT 61 141 END SMILES for HMDB0013529 (PGP(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)))[H]O[C@@]([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])([H])OP(=O)(O[H])OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for HMDB0013529 (PGP(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)))InChI=1S/C46H80O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21-22,26,28,32,34,43-44,47H,3-10,12,15,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b13-11-,16-14-,19-17-,22-21-,28-26-,34-32-/t43-,44+/m0/s1 3D Structure for HMDB0013529 (PGP(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C46H80O13P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 903.0671 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 902.50741567 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-3-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H80O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21-22,26,28,32,34,43-44,47H,3-10,12,15,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b13-11-,16-14-,19-17-,22-21-,28-26-,34-32-/t43-,44+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GZTZMYPLHAFQNJ-SSGVCTBFSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as phosphatidylglycerophosphates. These are glycerophosphoglycerophosphates in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Glycerophospholipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycerophosphoglycerophosphates | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Phosphatidylglycerophosphates | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations |
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| 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 | FDB029529 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032707 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481847 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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