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Showing metabocard for PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (HMDB0288561)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (77)transporters (1) Show 78 proteinsXML
enzymes (77)transporters (1) Show 78 proteins
Record Information
Version5.0
StatusPredicted
Creation Date2021-09-14 13:12:27 UTC
Update Date2022-11-30 20:06:22 UTC
HMDB IDHMDB0288561
Secondary Accession NumbersNone
Metabolite Identification
Common NamePC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
DescriptionPC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is an oxidized phosphatidylcholine (PC or GPCho). Oxidized phosphatidylcholines are glycerophospholipids in which a phosphorylcholine moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylcholines belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of one Lipoxin A5 at the C-1 position and one chain of 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PCs can be synthesized via three different routes. In one route, the oxidized PC is synthetized de novo following the same mechanisms as for PCs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidated acyl chains with an oxidated acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PC backbone, mainely through the action of LOX (PMID: 33329396 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0288561 (PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
  Mrv1652309142115122D          

 64 63  0  0  1  0            999 V2000
   -3.8021    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0970    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    0.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2007    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3686    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.3564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0827   -0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6219    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3360    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.7316    0.7696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -15.4457    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1598    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.6990    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4131    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -1.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4769   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1911   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9052   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7302   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4443   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1584   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.4572   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1713   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
  8  7  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11  3  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
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 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END
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3D MOL for HMDB0288561 (PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HMDB0288561
     RDKit          3D
PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
141140  0  0  0  0  0  0  0  0999 V2000
   -0.6075    7.4896   -4.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    6.4304   -3.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    6.6095   -4.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    5.7567   -4.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    4.3823   -5.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    3.7025   -4.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011    3.2119   -5.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    3.2428   -7.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    2.0363   -8.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    0.8347   -7.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    0.2403   -6.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065   -0.7223   -6.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -0.6693   -5.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    0.3661   -4.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9720    0.5210   -2.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813    1.5316   -1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214    1.5498   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0959   -2.3546    1.7959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7098   -3.5832    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6646   -5.0116    3.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -4.9432    2.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -4.6887    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0234   -5.6017   -1.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5953   -6.7157   -1.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -5.4826   -1.5305 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7120   -5.5063   -2.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290   -4.0810   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -3.7250   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7195   -2.8966   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4811    0.8623    0.9583 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.3734    3.2588    1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9908   -2.4404    3.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6247   -0.8866    5.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    0.0812    5.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750    0.4273    5.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    0.9490    6.6126 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.2210   -0.1016    7.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    1.6597    6.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.9469    7.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    8.4063   -4.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    7.6144   -4.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    7.0694   -5.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    5.5146   -4.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864    6.7725   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    7.6530   -3.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    6.1540   -4.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    4.1768   -6.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    3.8097   -4.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    3.5568   -3.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    2.7562   -5.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    4.0282   -7.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    3.7707   -7.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  56  -1  60   1
M  END
Download

3D SDF for HMDB0288561 (PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
  Mrv1652309142115122D          

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M  CHG  2   5  -1  14   1
M  END
> <DATABASE_ID>
HMDB0288561

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCC[C@H](O)[C@@H](O)\C=C/C=C\C=C\C=C\[C@H](O)C\C=C/CC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C50H78NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-33-39-50(56)62-46(44-61-63(57,58)60-42-41-51(3,4)5)43-59-49(55)40-34-38-48(54)47(53)37-32-28-26-25-27-31-36-45(52)35-30-9-7-2/h8-10,12-13,15-16,18-19,21-22,24-32,36-37,45-48,52-54H,6-7,11,14,17,20,23,33-35,38-44H2,1-5H3/b10-8-,13-12-,16-15-,19-18-,22-21-,27-25+,28-26-,29-24-,30-9-,36-31+,37-32-/t45-,46-,47+,48+/m1/s1

> <INCHI_KEY>
BGDHKXFPFBQWSW-PFBOHPJSSA-N

> <FORMULA>
C50H78NO11P

> <MOLECULAR_WEIGHT>
900.144

> <EXACT_MASS>
899.531249334

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
101.34019470407154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-{[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
5.04181906486159

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.658348179502784

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.855206464978874

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6088592518842457

> <JCHEM_POLAR_SURFACE_AREA>
171.88

> <JCHEM_REFRACTIVITY>
278.5502

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-{[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0288561 (PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HMDB0288561
     RDKit          3D
PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
141140  0  0  0  0  0  0  0  0999 V2000
   -0.6075    7.4896   -4.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    6.4304   -3.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    6.6095   -4.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    5.7567   -4.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    4.3823   -5.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    3.7025   -4.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011    3.2119   -5.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    3.2428   -7.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    2.0363   -8.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    0.8347   -7.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3734    3.2588    1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8883    1.6597    6.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.9469    7.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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  6
 34105  1  0
 35106  1  1
 36107  1  0
 37108  1  0
 38109  1  0
 39110  1  0
 40111  1  0
 41112  1  0
 42113  1  0
 43114  1  0
 44115  1  0
 45116  1  6
 46117  1  0
 47118  1  0
 47119  1  0
 48120  1  0
 49121  1  0
 50122  1  0
 50123  1  0
 51124  1  0
 51125  1  0
 51126  1  0
 52127  1  0
 52128  1  0
 58129  1  0
 58130  1  0
 59131  1  0
 59132  1  0
 61133  1  0
 61134  1  0
 61135  1  0
 62136  1  0
 62137  1  0
 62138  1  0
 63139  1  0
 63140  1  0
 63141  1  0
M  CHG  2  56  -1  60   1
M  END
Download

PDB for HMDB0288561 (PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HEADER    PROTEIN                                 14-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-SEP-21         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -1.227   2.775   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O-1
HETATM    6  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM   10  O   UNK     0      -5.217  -0.663   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.544   2.211   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.878   1.441   0.000  0.00  0.00           N+1
HETATM   15  C   UNK     0       4.108   0.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.112   3.054   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.212   0.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -13.755   2.876   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -15.088  -0.775   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -16.421   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -17.961   1.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -19.294   0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -20.834   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -22.167   1.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -23.500   0.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -24.833   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -26.166   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -27.499   1.436   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -27.499   2.876   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -28.832   0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -30.165   1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -31.705   1.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -33.038   0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -34.371   1.436   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.551  -2.233   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.551  -3.673   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.884  -1.462   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.217  -2.233   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.550  -1.462   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.090  -1.462   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.423  -2.233   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -14.756  -1.462   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -16.296  -1.462   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -17.629  -2.233   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -18.962  -1.462   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -20.502  -1.462   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -21.835  -2.233   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -23.168  -1.462   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -24.708  -1.462   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -26.041  -2.233   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -27.374  -1.462   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -28.914  -1.462   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -30.247  -2.233   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -31.580  -1.462   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -33.120  -1.462   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -34.453  -2.233   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -35.786  -1.462   0.000  0.00  0.00           C+0
CONECT    1   18    6                                                       
CONECT    2    8    3                                                       
CONECT    3    2    4    5   11                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7                                                       
CONECT    7    6    9   10    8                                             
CONECT    8    2    7                                                       
CONECT    9    7                                                            
CONECT   10    7   42                                                       
CONECT   11   12    3                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    1   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   10   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  126    0
END
Download

3D PDB for HMDB0288561 (PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

COMPND    HMDB0288561
HETATM    1  C1  UNL     1      -0.608   7.490  -4.897  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.093   6.430  -3.995  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.526   6.610  -4.198  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.416   5.757  -4.620  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.247   4.382  -5.005  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.989   3.702  -4.903  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.301   3.212  -5.881  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.646   3.243  -7.271  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.896   2.036  -8.025  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.920   0.835  -7.603  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.724   0.240  -6.278  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.406  -0.722  -6.281  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.414  -0.669  -5.486  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.594   0.366  -4.429  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.717  -0.383  -3.157  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.775  -0.303  -2.416  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.972   0.521  -2.723  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.281   1.532  -1.681  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.421   1.550  -1.001  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.471   0.563  -1.226  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.769  -0.173   0.085  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.544  -0.775   0.627  1.00  0.00           C  
HETATM   23  O1  UNL     1      -4.446  -0.157   0.394  1.00  0.00           O  
HETATM   24  O2  UNL     1      -5.411  -1.937   1.360  1.00  0.00           O  
HETATM   25  C23 UNL     1      -4.096  -2.355   1.796  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.710  -3.583   1.014  1.00  0.00           C  
HETATM   27  O3  UNL     1      -2.447  -4.013   1.315  1.00  0.00           O  
HETATM   28  C25 UNL     1      -1.920  -4.656   2.385  1.00  0.00           C  
HETATM   29  O4  UNL     1      -2.665  -5.012   3.324  1.00  0.00           O  
HETATM   30  C26 UNL     1      -0.436  -4.943   2.466  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.129  -4.689   1.055  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.420  -5.729   0.146  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.023  -5.602  -1.309  1.00  0.00           C  
HETATM   34  O5  UNL     1      -0.595  -6.716  -1.948  1.00  0.00           O  
HETATM   35  C30 UNL     1       1.451  -5.483  -1.531  1.00  0.00           C  
HETATM   36  O6  UNL     1       1.712  -5.506  -2.939  1.00  0.00           O  
HETATM   37  C31 UNL     1       1.829  -4.081  -1.150  1.00  0.00           C  
HETATM   38  C32 UNL     1       3.056  -3.725  -0.885  1.00  0.00           C  
HETATM   39  C33 UNL     1       4.177  -4.637  -0.931  1.00  0.00           C  
HETATM   40  C34 UNL     1       5.398  -4.242  -0.663  1.00  0.00           C  
HETATM   41  C35 UNL     1       5.719  -2.897  -0.311  1.00  0.00           C  
HETATM   42  C36 UNL     1       6.980  -2.521  -0.035  1.00  0.00           C  
HETATM   43  C37 UNL     1       7.173  -1.111   0.309  1.00  0.00           C  
HETATM   44  C38 UNL     1       8.352  -0.598   0.616  1.00  0.00           C  
HETATM   45  C39 UNL     1       8.481   0.862   0.958  1.00  0.00           C  
HETATM   46  O7  UNL     1       9.798   1.095   1.385  1.00  0.00           O  
HETATM   47  C40 UNL     1       7.553   1.258   2.093  1.00  0.00           C  
HETATM   48  C41 UNL     1       7.711   2.684   2.385  1.00  0.00           C  
HETATM   49  C42 UNL     1       6.749   3.547   2.313  1.00  0.00           C  
HETATM   50  C43 UNL     1       5.373   3.259   1.939  1.00  0.00           C  
HETATM   51  C44 UNL     1       5.048   4.096   0.686  1.00  0.00           C  
HETATM   52  C45 UNL     1      -3.991  -2.440   3.279  1.00  0.00           C  
HETATM   53  O8  UNL     1      -4.381  -1.145   3.762  1.00  0.00           O  
HETATM   54  P1  UNL     1      -4.253  -1.161   5.452  1.00  0.00           P  
HETATM   55  O9  UNL     1      -4.657  -2.535   5.938  1.00  0.00           O  
HETATM   56  O10 UNL     1      -5.247   0.038   6.075  1.00  0.00           O1-
HETATM   57  O11 UNL     1      -2.625  -0.887   5.914  1.00  0.00           O  
HETATM   58  C46 UNL     1      -2.099   0.081   5.060  1.00  0.00           C  
HETATM   59  C47 UNL     1      -0.675   0.427   5.314  1.00  0.00           C  
HETATM   60  N1  UNL     1      -0.392   0.949   6.613  1.00  0.00           N1+
HETATM   61  C48 UNL     1      -0.221  -0.102   7.570  1.00  0.00           C  
HETATM   62  C49 UNL     1       0.888   1.660   6.517  1.00  0.00           C  
HETATM   63  C50 UNL     1      -1.363   1.947   7.030  1.00  0.00           C  
HETATM   64  H1  UNL     1      -0.015   8.406  -4.924  1.00  0.00           H  
HETATM   65  H2  UNL     1      -1.633   7.614  -4.481  1.00  0.00           H  
HETATM   66  H3  UNL     1      -0.637   7.069  -5.919  1.00  0.00           H  
HETATM   67  H4  UNL     1      -0.385   5.515  -4.266  1.00  0.00           H  
HETATM   68  H5  UNL     1      -0.186   6.773  -2.952  1.00  0.00           H  
HETATM   69  H6  UNL     1       1.880   7.653  -3.942  1.00  0.00           H  
HETATM   70  H7  UNL     1       3.457   6.154  -4.689  1.00  0.00           H  
HETATM   71  H8  UNL     1       2.704   4.177  -6.024  1.00  0.00           H  
HETATM   72  H9  UNL     1       3.039   3.810  -4.352  1.00  0.00           H  
HETATM   73  H10 UNL     1       0.590   3.557  -3.868  1.00  0.00           H  
HETATM   74  H11 UNL     1      -0.685   2.756  -5.630  1.00  0.00           H  
HETATM   75  H12 UNL     1       1.457   4.028  -7.446  1.00  0.00           H  
HETATM   76  H13 UNL     1      -0.214   3.771  -7.871  1.00  0.00           H  
HETATM   77  H14 UNL     1       1.088   2.248  -9.140  1.00  0.00           H  
HETATM   78  H15 UNL     1       1.139   0.062  -8.420  1.00  0.00           H  
HETATM   79  H16 UNL     1       1.650  -0.438  -6.113  1.00  0.00           H  
HETATM   80  H17 UNL     1       0.729   0.883  -5.428  1.00  0.00           H  
HETATM   81  H18 UNL     1      -0.340  -1.550  -7.057  1.00  0.00           H  
HETATM   82  H19 UNL     1      -2.194  -1.451  -5.605  1.00  0.00           H  
HETATM   83  H20 UNL     1      -0.651   0.982  -4.273  1.00  0.00           H  
HETATM   84  H21 UNL     1      -2.389   1.014  -4.734  1.00  0.00           H  
HETATM   85  H22 UNL     1      -0.841  -1.003  -2.906  1.00  0.00           H  
HETATM   86  H23 UNL     1      -2.754  -0.920  -1.490  1.00  0.00           H  
HETATM   87  H24 UNL     1      -4.849  -0.132  -2.913  1.00  0.00           H  
HETATM   88  H25 UNL     1      -3.782   1.136  -3.659  1.00  0.00           H  
HETATM   89  H26 UNL     1      -3.539   2.323  -1.436  1.00  0.00           H  
HETATM   90  H27 UNL     1      -5.546   2.355  -0.246  1.00  0.00           H  
HETATM   91  H28 UNL     1      -7.427   1.131  -1.503  1.00  0.00           H  
HETATM   92  H29 UNL     1      -6.345  -0.201  -1.968  1.00  0.00           H  
HETATM   93  H30 UNL     1      -7.564  -0.904  -0.138  1.00  0.00           H  
HETATM   94  H31 UNL     1      -7.170   0.617   0.769  1.00  0.00           H  
HETATM   95  H32 UNL     1      -3.390  -1.531   1.476  1.00  0.00           H  
HETATM   96  H33 UNL     1      -3.760  -3.298  -0.071  1.00  0.00           H  
HETATM   97  H34 UNL     1      -4.499  -4.382   1.202  1.00  0.00           H  
HETATM   98  H35 UNL     1       0.049  -4.273   3.172  1.00  0.00           H  
HETATM   99  H36 UNL     1      -0.345  -6.014   2.657  1.00  0.00           H  
HETATM  100  H37 UNL     1      -0.250  -3.665   0.801  1.00  0.00           H  
HETATM  101  H38 UNL     1       1.209  -4.672   1.148  1.00  0.00           H  
HETATM  102  H39 UNL     1      -0.123  -6.758   0.488  1.00  0.00           H  
HETATM  103  H40 UNL     1      -1.524  -5.727   0.162  1.00  0.00           H  
HETATM  104  H41 UNL     1      -0.561  -4.697  -1.694  1.00  0.00           H  
HETATM  105  H42 UNL     1      -0.862  -6.462  -2.859  1.00  0.00           H  
HETATM  106  H43 UNL     1       2.067  -6.210  -1.040  1.00  0.00           H  
HETATM  107  H44 UNL     1       2.566  -5.051  -3.064  1.00  0.00           H  
HETATM  108  H45 UNL     1       1.021  -3.341  -1.116  1.00  0.00           H  
HETATM  109  H46 UNL     1       3.165  -2.655  -0.623  1.00  0.00           H  
HETATM  110  H47 UNL     1       3.989  -5.690  -1.202  1.00  0.00           H  
HETATM  111  H48 UNL     1       6.177  -5.013  -0.725  1.00  0.00           H  
HETATM  112  H49 UNL     1       4.946  -2.139  -0.259  1.00  0.00           H  
HETATM  113  H50 UNL     1       7.734  -3.258  -0.083  1.00  0.00           H  
HETATM  114  H51 UNL     1       6.331  -0.401   0.317  1.00  0.00           H  
HETATM  115  H52 UNL     1       9.219  -1.242   0.620  1.00  0.00           H  
HETATM  116  H53 UNL     1       8.278   1.442   0.039  1.00  0.00           H  
HETATM  117  H54 UNL     1       9.818   1.071   2.366  1.00  0.00           H  
HETATM  118  H55 UNL     1       6.553   0.955   1.801  1.00  0.00           H  
HETATM  119  H56 UNL     1       7.829   0.658   2.996  1.00  0.00           H  
HETATM  120  H57 UNL     1       8.729   3.008   2.682  1.00  0.00           H  
HETATM  121  H58 UNL     1       6.986   4.598   2.557  1.00  0.00           H  
HETATM  122  H59 UNL     1       5.106   2.209   1.775  1.00  0.00           H  
HETATM  123  H60 UNL     1       4.672   3.605   2.750  1.00  0.00           H  
HETATM  124  H61 UNL     1       5.644   5.022   0.679  1.00  0.00           H  
HETATM  125  H62 UNL     1       3.987   4.396   0.738  1.00  0.00           H  
HETATM  126  H63 UNL     1       5.277   3.453  -0.185  1.00  0.00           H  
HETATM  127  H64 UNL     1      -4.657  -3.153   3.758  1.00  0.00           H  
HETATM  128  H65 UNL     1      -2.925  -2.514   3.623  1.00  0.00           H  
HETATM  129  H66 UNL     1      -2.197  -0.288   4.030  1.00  0.00           H  
HETATM  130  H67 UNL     1      -2.767   0.969   5.140  1.00  0.00           H  
HETATM  131  H68 UNL     1      -0.374   1.165   4.530  1.00  0.00           H  
HETATM  132  H69 UNL     1      -0.065  -0.499   5.187  1.00  0.00           H  
HETATM  133  H70 UNL     1      -1.133  -0.383   8.122  1.00  0.00           H  
HETATM  134  H71 UNL     1       0.511   0.237   8.360  1.00  0.00           H  
HETATM  135  H72 UNL     1       0.260  -0.974   7.071  1.00  0.00           H  
HETATM  136  H73 UNL     1       1.339   1.714   7.528  1.00  0.00           H  
HETATM  137  H74 UNL     1       0.745   2.689   6.158  1.00  0.00           H  
HETATM  138  H75 UNL     1       1.587   1.066   5.888  1.00  0.00           H  
HETATM  139  H76 UNL     1      -2.175   1.468   7.622  1.00  0.00           H  
HETATM  140  H77 UNL     1      -0.902   2.751   7.643  1.00  0.00           H  
HETATM  141  H78 UNL     1      -1.796   2.457   6.128  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4    4   69
CONECT    4    5   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   52   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   35  104
CONECT   34  105
CONECT   35   36   37  106
CONECT   36  107
CONECT   37   38   38  108
CONECT   38   39  109
CONECT   39   40   40  110
CONECT   40   41  111
CONECT   41   42   42  112
CONECT   42   43  113
CONECT   43   44   44  114
CONECT   44   45  115
CONECT   45   46   47  116
CONECT   46  117
CONECT   47   48  118  119
CONECT   48   49   49  120
CONECT   49   50  121
CONECT   50   51  122  123
CONECT   51  124  125  126
CONECT   52   53  127  128
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   57   58
CONECT   58   59  129  130
CONECT   59   60  131  132
CONECT   60   61   62   63
CONECT   61  133  134  135
CONECT   62  136  137  138
CONECT   63  139  140  141
END
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SMILES for HMDB0288561 (PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

[H][C@@](COC(=O)CCC[C@H](O)[C@@H](O)\C=C/C=C\C=C\C=C\[C@H](O)C\C=C/CC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
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INCHI for HMDB0288561 (PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

InChI=1S/C50H78NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-33-39-50(56)62-46(44-61-63(57,58)60-42-41-51(3,4)5)43-59-49(55)40-34-38-48(54)47(53)37-32-28-26-25-27-31-36-45(52)35-30-9-7-2/h8-10,12-13,15-16,18-19,21-22,24-32,36-37,45-48,52-54H,6-7,11,14,17,20,23,33-35,38-44H2,1-5H3/b10-8-,13-12-,16-15-,19-18-,22-21-,27-25+,28-26-,29-24-,30-9-,36-31+,37-32-/t45-,46-,47+,48+/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC50H78NO11P
Average Molecular Weight900.144
Monoisotopic Molecular Weight899.531249334
IUPAC Name(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-{[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-{[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCC[C@H](O)[C@@H](O)\C=C/C=C\C=C\C=C\[C@H](O)C\C=C/CC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C50H78NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-33-39-50(56)62-46(44-61-63(57,58)60-42-41-51(3,4)5)43-59-49(55)40-34-38-48(54)47(53)37-32-28-26-25-27-31-36-45(52)35-30-9-7-2/h8-10,12-13,15-16,18-19,21-22,24-32,36-37,45-48,52-54H,6-7,11,14,17,20,23,33-35,38-44H2,1-5H3/b10-8-,13-12-,16-15-,19-18-,22-21-,27-25+,28-26-,29-24-,30-9-,36-31+,37-32-/t45-,46-,47+,48+/m1/s1
InChI KeyBGDHKXFPFBQWSW-PFBOHPJSSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effect
Health effect
Disposition
Biological location
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.12ALOGPS
logP5.04ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area171.88 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity278.55 m³·mol⁻¹ChemAxon
Polarizability101.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+310.87632859911
AllCCS[M+H-H2O]+310.76132859911
AllCCS[M+Na]+310.97532859911
AllCCS[M+NH4]+310.95732859911
AllCCS[M-H]-303.38732859911
AllCCS[M+Na-2H]-308.73232859911
AllCCS[M+HCOO]-314.55332859911
DeepCCS[M+H]+284.6430932474
DeepCCS[M-H]-282.91730932474
DeepCCS[M-2H]-317.06930932474
DeepCCS[M+Na]+290.96930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Negative-QTOFsplash10-001i-0000000009-67dc51d8de130cb77d572021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Negative-QTOFsplash10-001i-0003000009-0f8343ae7ce59fccd2b32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Negative-QTOFsplash10-0062-0009000004-e46e118179242695e3832021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOFsplash10-0a4i-0000000009-ae896613c410b12cd0082021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOFsplash10-0a4i-0000000019-6da4b9fc6a0da07dc0292021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOFsplash10-00dj-0100190711-e9644732f32e0dd990c22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOFsplash10-00di-0000000009-76cf06431a2a346224aa2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOFsplash10-00di-0000000019-5936064655a3882d5a732021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOFsplash10-000j-0900071911-56372239419eebc64c242021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOFsplash10-0udi-0000000009-c1a924560dd875a359302021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOFsplash10-0ue9-0600000009-db21545b8b48153a8fd32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOFsplash10-001i-1900040121-af1f3363761fb31d1c4d2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hajeyah AA, Griffiths WJ, Wang Y, Finch AJ, O'Donnell VB: The Biosynthesis of Enzymatically Oxidized Lipids. Front Endocrinol (Lausanne). 2020 Nov 19;11:591819. doi: 10.3389/fendo.2020.591819. eCollection 2020. [PubMed:33329396 ]

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Acyl-protein thioesterase 1
General function:
Involved in hydrolase activity
Specific function:
Hydrolyzes fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has depalmitoylating activity and also low lysophospholipase activity.
Gene Name:
LYPLA1
Uniprot ID:
O75608
Molecular weight:
24669.355
Enzyme Details
2. Group XV phospholipase A2
General function:
Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:
Has transacylase and calcium-independent phospholipase A2 activity. Catalyzes the formation of 1-O-acyl-N-acetylsphingosine and the concomitant release of a lyso-phospholipid (By similarity). May have weak lysophospholipase activity.
Gene Name:
PLA2G15
Uniprot ID:
Q8NCC3
Molecular weight:
Not Available
Enzyme Details
3. Calcium-dependent phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:
PLA2G5
Uniprot ID:
P39877
Molecular weight:
15674.065
Enzyme Details
4. Group IIF secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:
PLA2G2F
Uniprot ID:
Q9BZM2
Molecular weight:
23256.29
Enzyme Details
5. Cytosolic phospholipase A2
General function:
Involved in metabolic process
Specific function:
Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:
PLA2G4A
Uniprot ID:
P47712
Molecular weight:
85210.19
Enzyme Details
6. Phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular weight:
16359.535
Enzyme Details
7. Group XIIB secretory phospholipase A2-like protein
General function:
Involved in phospholipase A2 activity
Specific function:
Not known; does not seem to have catalytic activity.
Gene Name:
PLA2G12B
Uniprot ID:
Q9BX93
Molecular weight:
Not Available
Enzyme Details
8. Group 10 secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:
PLA2G10
Uniprot ID:
O15496
Molecular weight:
18153.04
Enzyme Details
9. Group IIE secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:
PLA2G2E
Uniprot ID:
Q9NZK7
Molecular weight:
15988.525
Enzyme Details
10. Acyl-protein thioesterase 2
General function:
Involved in hydrolase activity
Specific function:
May hydrolyze fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has lysophospholipase activity (By similarity). Deacylates GAP43.
Gene Name:
LYPLA2
Uniprot ID:
O95372
Molecular weight:
24736.71

Transporters

Enzyme Details
1. Multidrug resistance protein 3
General function:
Involved in ATP binding
Specific function:
Mediates ATP-dependent export of organic anions and drugs from the cytoplasm. Hydrolyzes ATP with low efficiency. Human MDR3 is not capable of conferring drug resistance. Mediates the translocation of phosphatidylcholine across the canalicular membrane of the hepatocyte
Gene Name:
ABCB4
Uniprot ID:
P21439
Molecular weight:
141521.8

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters