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Showing metabocard for PGP(20:3(8Z,11Z,14Z)/LTE4) (HMDB0273572)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-12 23:46:13 UTC
Update Date2022-11-30 19:59:25 UTC
HMDB IDHMDB0273572
Secondary Accession NumbersNone
Metabolite Identification
Common NamePGP(20:3(8Z,11Z,14Z)/LTE4)
DescriptionPGP(20:3(8Z,11Z,14Z)/LTE4) is an oxidized phosphoglycerophosphate (PGP). Oxidized phosphoglycerophosphates are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphoglycerophosphates 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, phosphoglycerophosphates 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. PGP(20:3(8Z,11Z,14Z)/LTE4), in particular, consists of one chain of one 8Z,11Z,14Z-eicosatrienoyl at the C-1 position and one chain of Leukotriene E4 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 PGPs can be synthesized via three different routes. In one route, the oxidized PGP is synthetized de novo following the same mechanisms as for PGPs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PGP backbone, mainely through the action of LOX (PMID: 33329396 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0273572 (PGP(20:3(8Z,11Z,14Z)/LTE4))


  Mrv1652309132101462D          

 69 68  0  0  1  0            999 V2000
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    8.7767  -10.2432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5356  -11.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7317  -11.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7724  -10.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5657  -11.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063  -10.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5806  -10.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1432  -10.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021  -11.4499    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4456  -12.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 67 69  1  0  0  0  0
M  END
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3D MOL for HMDB0273572 (PGP(20:3(8Z,11Z,14Z)/LTE4))

HMDB0273572
     RDKit          3D
PGP(20:3(8Z,11Z,14Z)/LTE4)
152151  0  0  0  0  0  0  0  0999 V2000
    2.0247   -7.2517   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -8.4768   -1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -9.1407   -3.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   -9.7809   -3.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -9.0739   -4.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557   -8.4155   -3.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -7.1930   -3.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -6.1155   -4.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -6.1780   -5.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -5.5210   -5.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -4.6697   -4.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3102   -3.1531   -3.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6102   -3.2982   -0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7278   -0.2131   -2.6085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0648    0.4794   -1.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    0.1150   -3.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -0.0621   -4.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.2903   -4.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    0.1223   -6.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.9643   -6.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814    1.2514   -6.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0273572 (PGP(20:3(8Z,11Z,14Z)/LTE4))


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 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 47 62  1  0  0  0  0
 62 63  1  1  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0273572

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C49H83NO16P2S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-48(55)62-39-43(40-65-68(60,61)64-38-42(51)37-63-67(57,58)59)66-49(56)44(50)41-69-46(45(52)33-32-35-47(53)54)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h11-14,17-18,20-22,24,26,28,30,34,42-46,51-52H,3-10,15-16,19,23,25,27,29,31-33,35-41,50H2,1-2H3,(H,53,54)(H,60,61)(H2,57,58,59)/b13-11-,14-12-,18-17-,21-20-,24-22-,28-26+,34-30+/t42-,43+,44-,45-,46+/m0/s1

> <INCHI_KEY>
NBPWSJDGJJRIKR-DUWLECLTSA-N

> <FORMULA>
C49H83NO16P2S

> <MOLECULAR_WEIGHT>
1036.2

> <EXACT_MASS>
1035.490780767

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
111.02422973546814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
8.280840333447184

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0375477798943336

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3541852811004

> <JCHEM_PKA_STRONGEST_BASIC>
7.148581980613933

> <JCHEM_POLAR_SURFACE_AREA>
278.9

> <JCHEM_REFRACTIVITY>
278.4717000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-{[hydroxy((2S)-2-hydroxy-3-(phosphonooxy)propoxy)phosphoryl]oxy}-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0273572 (PGP(20:3(8Z,11Z,14Z)/LTE4))

HMDB0273572
     RDKit          3D
PGP(20:3(8Z,11Z,14Z)/LTE4)
152151  0  0  0  0  0  0  0  0999 V2000
    2.0247   -7.2517   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -8.4768   -1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -9.1407   -3.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   -9.7809   -3.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -9.0739   -4.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557   -8.4155   -3.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -7.1930   -3.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -6.1155   -4.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -6.1780   -5.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -5.5210   -5.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -4.6697   -4.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -3.9803   -4.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   -3.1531   -3.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071   -2.4112   -3.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -1.6113   -2.6246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4890   -2.5057   -1.1731 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -4.1078   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -4.1189   -0.2700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9623   -5.5396   -0.2665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102   -3.2982   -0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498   -3.5541   -1.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914   -2.1906   -0.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702   -1.2932   -0.4000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6261    0.1222   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128    0.5274    0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    0.0762    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -0.7873    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    0.5213    2.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623    0.1490    2.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -1.2950    2.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.3477    2.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -0.7169    3.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -0.7265    3.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    0.0807    2.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    1.1607    2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    1.7234    3.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    1.8717    3.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9636    3.0490    3.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    4.2625    3.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    4.9098    5.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    6.1562    5.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194    7.0757    4.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    8.2684    4.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786    9.2333    3.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086   10.3940    3.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608   11.3935    2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2851   -1.4332    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1646   -0.4439    0.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5552   -0.4254    1.0852 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3468   -1.4307    2.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9173   -0.9581    0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8896    1.0869    1.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2140    2.1227    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5795    3.4662    1.7508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2058    3.3210    3.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6116    4.4925    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078    5.7013    1.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6502    6.8531    1.2493 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.2298    6.3244    1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2058    7.2676   -0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7084    8.2621    2.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -0.2131   -2.6085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0648    0.4794   -1.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    0.1150   -3.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -0.0621   -4.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.2903   -4.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    0.1223   -6.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.9643   -6.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814    1.2514   -6.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -6.6345   -2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -7.4818   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048   -6.5947   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -9.2097   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -8.2166   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -8.3667   -3.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -9.8687   -3.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162  -10.3504   -4.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088  -10.6517   -3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134   -8.4507   -5.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -9.9264   -4.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583   -9.0875   -2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -6.9266   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2179   -5.1466   -3.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963   -5.7631   -4.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753   -6.7653   -6.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -5.6135   -6.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -4.5477   -3.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -4.0472   -5.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -3.1018   -2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -2.4242   -4.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968   -1.6769   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974   -4.8259   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -4.6283   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -3.8593    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -6.0442    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -5.5124    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586   -1.4443   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5047    0.7839   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    1.6556    2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.2516    3.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469    0.5445    3.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    0.6544    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -1.7945    3.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4089    4.9890    3.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3195    6.5180    6.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3453   -0.1507   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1163    1.9929    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4159    2.1609    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6693    4.0973    3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1066    8.2432   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9901    9.0647    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    0.3354   -3.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    1.4326   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895    1.2059   -2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -0.4124   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   -0.9491   -5.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.7638   -5.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5191    2.0658   -6.4411 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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
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 34 35  2  0
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 45 46  1  0
 23 47  1  0
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  1 70  1  0
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 69152  1  0
M  END
Download

PDB for HMDB0273572 (PGP(20:3(8Z,11Z,14Z)/LTE4))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  O   UNK     0      15.333 -17.994   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      16.383 -19.121   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.933 -20.593   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.433 -20.940   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      13.382 -19.814   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      14.508 -18.763   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      12.256 -20.864   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      12.332 -18.687   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.884 -18.774   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      18.934 -19.900   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0      18.484 -21.373   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      19.957 -21.823   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      17.011 -20.923   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      18.034 -22.846   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.084 -23.972   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.634 -25.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.133 -25.791   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.083 -24.665   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.583 -25.012   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.132 -26.484   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.532 -23.885   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.032 -24.232   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.981 -23.106   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.481 -23.452   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.431 -22.326   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.930 -22.673   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.880 -21.546   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.379 -21.893   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.929 -23.366   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.428 -23.712   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.978 -25.185   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.029 -26.311   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.529 -25.965   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.580 -27.091   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.129 -28.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.629 -28.910   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.179 -30.383   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.678 -30.729   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.228 -32.202   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.684 -26.571   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      21.185 -26.224   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      21.635 -24.752   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      22.235 -27.351   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      21.785 -28.823   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      23.736 -27.004   0.000  0.00  0.00           C+0
HETATM   46  S   UNK     0      24.786 -28.130   0.000  0.00  0.00           S+0
HETATM   47  C   UNK     0      26.287 -27.784   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      27.337 -28.910   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.887 -30.383   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.937 -31.509   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      27.487 -32.982   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.537 -34.108   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.038 -33.761   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.488 -32.289   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      31.988 -31.942   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      33.039 -33.068   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      32.589 -34.541   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      31.088 -34.888   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      30.638 -36.360   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      29.137 -36.707   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      28.687 -38.180   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      26.737 -26.311   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      25.686 -25.185   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      28.237 -25.965   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      28.687 -24.492   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      30.188 -24.145   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      30.638 -22.673   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      29.588 -21.546   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      32.139 -22.326   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   40                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   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                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   16   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   62                                                  
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                                                            
CONECT   62   47   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  136    0
END
Download

3D PDB for HMDB0273572 (PGP(20:3(8Z,11Z,14Z)/LTE4))

COMPND    HMDB0273572
HETATM    1  C1  UNL     1       2.025  -7.252  -1.752  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.234  -8.477  -1.968  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.178  -9.141  -3.267  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.279  -9.781  -3.952  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.474  -9.074  -4.443  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.356  -8.416  -3.536  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.743  -7.193  -3.535  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.439  -6.116  -4.413  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.642  -6.178  -5.594  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.514  -5.521  -5.732  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.940  -4.670  -4.719  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.819  -3.980  -4.835  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.310  -3.153  -3.763  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.807  -2.411  -3.844  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.192  -1.611  -2.625  1.00  0.00           C  
HETATM   16  S1  UNL     1      -0.489  -2.506  -1.173  1.00  0.00           S  
HETATM   17  C16 UNL     1      -1.223  -4.108  -0.952  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.536  -4.119  -0.270  1.00  0.00           C  
HETATM   19  N1  UNL     1      -2.962  -5.540  -0.266  1.00  0.00           N  
HETATM   20  C18 UNL     1      -3.610  -3.298  -0.816  1.00  0.00           C  
HETATM   21  O1  UNL     1      -4.150  -3.554  -1.905  1.00  0.00           O  
HETATM   22  O2  UNL     1      -4.091  -2.191  -0.129  1.00  0.00           O  
HETATM   23  C19 UNL     1      -5.070  -1.293  -0.400  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.626   0.122  -0.278  1.00  0.00           C  
HETATM   25  O3  UNL     1      -4.113   0.527   0.951  1.00  0.00           O  
HETATM   26  C21 UNL     1      -2.953   0.076   1.550  1.00  0.00           C  
HETATM   27  O4  UNL     1      -2.308  -0.787   0.915  1.00  0.00           O  
HETATM   28  C22 UNL     1      -2.405   0.521   2.848  1.00  0.00           C  
HETATM   29  C23 UNL     1      -0.962   0.149   2.939  1.00  0.00           C  
HETATM   30  C24 UNL     1      -0.598  -1.295   2.918  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.934  -1.348   2.834  1.00  0.00           C  
HETATM   32  C26 UNL     1       1.630  -0.717   3.981  1.00  0.00           C  
HETATM   33  C27 UNL     1       3.179  -0.726   3.774  1.00  0.00           C  
HETATM   34  C28 UNL     1       3.497   0.081   2.574  1.00  0.00           C  
HETATM   35  C29 UNL     1       4.256   1.161   2.606  1.00  0.00           C  
HETATM   36  C30 UNL     1       4.907   1.723   3.814  1.00  0.00           C  
HETATM   37  C31 UNL     1       6.350   1.872   3.573  1.00  0.00           C  
HETATM   38  C32 UNL     1       6.964   3.049   3.639  1.00  0.00           C  
HETATM   39  C33 UNL     1       6.172   4.262   3.964  1.00  0.00           C  
HETATM   40  C34 UNL     1       6.603   4.910   5.223  1.00  0.00           C  
HETATM   41  C35 UNL     1       7.017   6.156   5.264  1.00  0.00           C  
HETATM   42  C36 UNL     1       7.119   7.076   4.120  1.00  0.00           C  
HETATM   43  C37 UNL     1       6.176   8.268   4.316  1.00  0.00           C  
HETATM   44  C38 UNL     1       6.279   9.233   3.166  1.00  0.00           C  
HETATM   45  C39 UNL     1       5.309  10.394   3.369  1.00  0.00           C  
HETATM   46  C40 UNL     1       5.361  11.394   2.244  1.00  0.00           C  
HETATM   47  C41 UNL     1      -6.285  -1.433   0.548  1.00  0.00           C  
HETATM   48  O5  UNL     1      -7.165  -0.444   0.149  1.00  0.00           O  
HETATM   49  P1  UNL     1      -8.555  -0.425   1.085  1.00  0.00           P  
HETATM   50  O6  UNL     1      -8.347  -1.431   2.228  1.00  0.00           O  
HETATM   51  O7  UNL     1      -9.917  -0.958   0.229  1.00  0.00           O  
HETATM   52  O8  UNL     1      -8.890   1.087   1.706  1.00  0.00           O  
HETATM   53  C42 UNL     1      -8.214   2.123   1.105  1.00  0.00           C  
HETATM   54  C43 UNL     1      -8.579   3.466   1.751  1.00  0.00           C  
HETATM   55  O9  UNL     1      -8.206   3.321   3.096  1.00  0.00           O  
HETATM   56  C44 UNL     1      -7.612   4.493   1.167  1.00  0.00           C  
HETATM   57  O10 UNL     1      -7.708   5.701   1.859  1.00  0.00           O  
HETATM   58  P2  UNL     1      -6.650   6.853   1.249  1.00  0.00           P  
HETATM   59  O11 UNL     1      -5.230   6.324   1.174  1.00  0.00           O  
HETATM   60  O12 UNL     1      -7.206   7.268  -0.318  1.00  0.00           O  
HETATM   61  O13 UNL     1      -6.708   8.262   2.177  1.00  0.00           O  
HETATM   62  C45 UNL     1      -0.728  -0.213  -2.609  1.00  0.00           C  
HETATM   63  O14 UNL     1      -1.065   0.479  -1.456  1.00  0.00           O  
HETATM   64  C46 UNL     1       0.603   0.115  -3.162  1.00  0.00           C  
HETATM   65  C47 UNL     1       0.863  -0.062  -4.600  1.00  0.00           C  
HETATM   66  C48 UNL     1       2.343   0.290  -4.831  1.00  0.00           C  
HETATM   67  C49 UNL     1       2.728   0.122  -6.227  1.00  0.00           C  
HETATM   68  O15 UNL     1       2.678  -0.964  -6.827  1.00  0.00           O  
HETATM   69  O16 UNL     1       3.181   1.251  -6.942  1.00  0.00           O  
HETATM   70  H1  UNL     1       2.185  -6.634  -2.641  1.00  0.00           H  
HETATM   71  H2  UNL     1       2.992  -7.482  -1.258  1.00  0.00           H  
HETATM   72  H3  UNL     1       1.505  -6.595  -0.957  1.00  0.00           H  
HETATM   73  H4  UNL     1       1.523  -9.210  -1.135  1.00  0.00           H  
HETATM   74  H5  UNL     1       0.165  -8.217  -1.625  1.00  0.00           H  
HETATM   75  H6  UNL     1       0.679  -8.367  -3.996  1.00  0.00           H  
HETATM   76  H7  UNL     1       0.267  -9.869  -3.204  1.00  0.00           H  
HETATM   77  H8  UNL     1       1.816 -10.350  -4.858  1.00  0.00           H  
HETATM   78  H9  UNL     1       2.609 -10.652  -3.244  1.00  0.00           H  
HETATM   79  H10 UNL     1       3.113  -8.451  -5.305  1.00  0.00           H  
HETATM   80  H11 UNL     1       4.094  -9.926  -4.952  1.00  0.00           H  
HETATM   81  H12 UNL     1       4.758  -9.088  -2.698  1.00  0.00           H  
HETATM   82  H13 UNL     1       5.451  -6.927  -2.681  1.00  0.00           H  
HETATM   83  H14 UNL     1       4.218  -5.147  -3.815  1.00  0.00           H  
HETATM   84  H15 UNL     1       5.496  -5.763  -4.826  1.00  0.00           H  
HETATM   85  H16 UNL     1       3.975  -6.765  -6.456  1.00  0.00           H  
HETATM   86  H17 UNL     1       1.948  -5.614  -6.677  1.00  0.00           H  
HETATM   87  H18 UNL     1       2.424  -4.548  -3.744  1.00  0.00           H  
HETATM   88  H19 UNL     1       0.285  -4.047  -5.757  1.00  0.00           H  
HETATM   89  H20 UNL     1       0.832  -3.102  -2.817  1.00  0.00           H  
HETATM   90  H21 UNL     1      -1.358  -2.424  -4.749  1.00  0.00           H  
HETATM   91  H22 UNL     1      -2.297  -1.677  -2.502  1.00  0.00           H  
HETATM   92  H23 UNL     1      -0.497  -4.826  -0.438  1.00  0.00           H  
HETATM   93  H24 UNL     1      -1.320  -4.628  -1.978  1.00  0.00           H  
HETATM   94  H25 UNL     1      -2.367  -3.859   0.833  1.00  0.00           H  
HETATM   95  H26 UNL     1      -2.434  -6.044   0.471  1.00  0.00           H  
HETATM   96  H27 UNL     1      -3.975  -5.512   0.065  1.00  0.00           H  
HETATM   97  H28 UNL     1      -5.559  -1.444  -1.412  1.00  0.00           H  
HETATM   98  H29 UNL     1      -3.910   0.313  -1.121  1.00  0.00           H  
HETATM   99  H30 UNL     1      -5.505   0.784  -0.491  1.00  0.00           H  
HETATM  100  H31 UNL     1      -2.438   1.656   2.809  1.00  0.00           H  
HETATM  101  H32 UNL     1      -3.000   0.252   3.720  1.00  0.00           H  
HETATM  102  H33 UNL     1      -0.547   0.544   3.934  1.00  0.00           H  
HETATM  103  H34 UNL     1      -0.358   0.654   2.120  1.00  0.00           H  
HETATM  104  H35 UNL     1      -0.836  -1.794   3.919  1.00  0.00           H  
HETATM  105  H36 UNL     1      -1.059  -1.934   2.178  1.00  0.00           H  
HETATM  106  H37 UNL     1       1.249  -0.961   1.835  1.00  0.00           H  
HETATM  107  H38 UNL     1       1.179  -2.455   2.821  1.00  0.00           H  
HETATM  108  H39 UNL     1       1.320   0.322   4.162  1.00  0.00           H  
HETATM  109  H40 UNL     1       1.507  -1.254   4.934  1.00  0.00           H  
HETATM  110  H41 UNL     1       3.500  -1.791   3.603  1.00  0.00           H  
HETATM  111  H42 UNL     1       3.567  -0.372   4.723  1.00  0.00           H  
HETATM  112  H43 UNL     1       3.084  -0.245   1.623  1.00  0.00           H  
HETATM  113  H44 UNL     1       4.395   1.671   1.629  1.00  0.00           H  
HETATM  114  H45 UNL     1       4.873   0.873   4.607  1.00  0.00           H  
HETATM  115  H46 UNL     1       4.397   2.553   4.278  1.00  0.00           H  
HETATM  116  H47 UNL     1       6.933   0.968   3.322  1.00  0.00           H  
HETATM  117  H48 UNL     1       8.038   3.120   3.449  1.00  0.00           H  
HETATM  118  H49 UNL     1       5.088   4.153   3.904  1.00  0.00           H  
HETATM  119  H50 UNL     1       6.409   4.989   3.118  1.00  0.00           H  
HETATM  120  H51 UNL     1       6.565   4.305   6.157  1.00  0.00           H  
HETATM  121  H52 UNL     1       7.320   6.518   6.287  1.00  0.00           H  
HETATM  122  H53 UNL     1       7.057   6.666   3.128  1.00  0.00           H  
HETATM  123  H54 UNL     1       8.186   7.512   4.180  1.00  0.00           H  
HETATM  124  H55 UNL     1       6.405   8.785   5.261  1.00  0.00           H  
HETATM  125  H56 UNL     1       5.125   7.909   4.411  1.00  0.00           H  
HETATM  126  H57 UNL     1       6.025   8.765   2.200  1.00  0.00           H  
HETATM  127  H58 UNL     1       7.329   9.634   3.051  1.00  0.00           H  
HETATM  128  H59 UNL     1       4.294   9.938   3.461  1.00  0.00           H  
HETATM  129  H60 UNL     1       5.623  10.913   4.303  1.00  0.00           H  
HETATM  130  H61 UNL     1       4.323  11.697   1.916  1.00  0.00           H  
HETATM  131  H62 UNL     1       5.851  10.986   1.344  1.00  0.00           H  
HETATM  132  H63 UNL     1       5.866  12.334   2.536  1.00  0.00           H  
HETATM  133  H64 UNL     1      -6.712  -2.466   0.472  1.00  0.00           H  
HETATM  134  H65 UNL     1      -5.907  -1.247   1.564  1.00  0.00           H  
HETATM  135  H66 UNL     1     -10.345  -0.151  -0.143  1.00  0.00           H  
HETATM  136  H67 UNL     1      -7.116   1.993   1.301  1.00  0.00           H  
HETATM  137  H68 UNL     1      -8.416   2.161   0.016  1.00  0.00           H  
HETATM  138  H69 UNL     1      -9.614   3.760   1.594  1.00  0.00           H  
HETATM  139  H70 UNL     1      -7.669   4.097   3.389  1.00  0.00           H  
HETATM  140  H71 UNL     1      -6.557   4.158   1.218  1.00  0.00           H  
HETATM  141  H72 UNL     1      -7.830   4.720   0.105  1.00  0.00           H  
HETATM  142  H73 UNL     1      -7.107   8.243  -0.473  1.00  0.00           H  
HETATM  143  H74 UNL     1      -6.990   9.065   1.640  1.00  0.00           H  
HETATM  144  H75 UNL     1      -1.458   0.335  -3.383  1.00  0.00           H  
HETATM  145  H76 UNL     1      -0.890   1.433  -1.500  1.00  0.00           H  
HETATM  146  H77 UNL     1       0.790   1.206  -2.918  1.00  0.00           H  
HETATM  147  H78 UNL     1       1.428  -0.412  -2.588  1.00  0.00           H  
HETATM  148  H79 UNL     1       0.660  -0.949  -5.131  1.00  0.00           H  
HETATM  149  H80 UNL     1       0.300   0.764  -5.168  1.00  0.00           H  
HETATM  150  H81 UNL     1       2.979  -0.431  -4.227  1.00  0.00           H  
HETATM  151  H82 UNL     1       2.555   1.290  -4.426  1.00  0.00           H  
HETATM  152  H83 UNL     1       3.519   2.066  -6.441  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4   75   76
CONECT    4    5   77   78
CONECT    5    6   79   80
CONECT    6    7    7   81
CONECT    7    8   82
CONECT    8    9   83   84
CONECT    9   10   10   85
CONECT   10   11   86
CONECT   11   12   12   87
CONECT   12   13   88
CONECT   13   14   14   89
CONECT   14   15   90
CONECT   15   16   62   91
CONECT   16   17
CONECT   17   18   92   93
CONECT   18   19   20   94
CONECT   19   95   96
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   47   97
CONECT   24   25   98   99
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29  100  101
CONECT   29   30  102  103
CONECT   30   31  104  105
CONECT   31   32  106  107
CONECT   32   33  108  109
CONECT   33   34  110  111
CONECT   34   35   35  112
CONECT   35   36  113
CONECT   36   37  114  115
CONECT   37   38   38  116
CONECT   38   39  117
CONECT   39   40  118  119
CONECT   40   41   41  120
CONECT   41   42  121
CONECT   42   43  122  123
CONECT   43   44  124  125
CONECT   44   45  126  127
CONECT   45   46  128  129
CONECT   46  130  131  132
CONECT   47   48  133  134
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   51  135
CONECT   52   53
CONECT   53   54  136  137
CONECT   54   55   56  138
CONECT   55  139
CONECT   56   57  140  141
CONECT   57   58
CONECT   58   59   59   60   61
CONECT   60  142
CONECT   61  143
CONECT   62   63   64  144
CONECT   63  145
CONECT   64   65  146  147
CONECT   65   66  148  149
CONECT   66   67  150  151
CONECT   67   68   68   69
CONECT   69  152
END
Download

SMILES for HMDB0273572 (PGP(20:3(8Z,11Z,14Z)/LTE4))

CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O
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INCHI for HMDB0273572 (PGP(20:3(8Z,11Z,14Z)/LTE4))

InChI=1S/C49H83NO16P2S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-48(55)62-39-43(40-65-68(60,61)64-38-42(51)37-63-67(57,58)59)66-49(56)44(50)41-69-46(45(52)33-32-35-47(53)54)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h11-14,17-18,20-22,24,26,28,30,34,42-46,51-52H,3-10,15-16,19,23,25,27,29,31-33,35-41,50H2,1-2H3,(H,53,54)(H,60,61)(H2,57,58,59)/b13-11-,14-12-,18-17-,21-20-,24-22-,28-26+,34-30+/t42-,43+,44-,45-,46+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acidGenerator
Chemical FormulaC49H83NO16P2S
Average Molecular Weight1036.2
Monoisotopic Molecular Weight1035.490780767
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Traditional Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-{[hydroxy((2S)-2-hydroxy-3-(phosphonooxy)propoxy)phosphoryl]oxy}-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C49H83NO16P2S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-48(55)62-39-43(40-65-68(60,61)64-38-42(51)37-63-67(57,58)59)66-49(56)44(50)41-69-46(45(52)33-32-35-47(53)54)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h11-14,17-18,20-22,24,26,28,30,34,42-46,51-52H,3-10,15-16,19,23,25,27,29,31-33,35-41,50H2,1-2H3,(H,53,54)(H,60,61)(H2,57,58,59)/b13-11-,14-12-,18-17-,21-20-,24-22-,28-26+,34-30+/t42-,43+,44-,45-,46+/m0/s1
InChI KeyNBPWSJDGJJRIKR-DUWLECLTSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
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
logP3.8ALOGPS
logP8.28ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)1.35ChemAxon
pKa (Strongest Basic)7.15ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area278.9 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity278.47 m³·mol⁻¹ChemAxon
Polarizability111.02 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]+329.73232859911
AllCCS[M+H-H2O]+330.09832859911
AllCCS[M+Na]+329.24832859911
AllCCS[M+NH4]+329.36132859911
AllCCS[M-H]-300.40232859911
AllCCS[M+Na-2H]-307.33732859911
AllCCS[M+HCOO]-314.85232859911
DeepCCS[M+H]+309.8630932474
DeepCCS[M-H]-308.20430932474
DeepCCS[M-2H]-342.23530932474
DeepCCS[M+Na]+316.01730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(20:3(8Z,11Z,14Z)/LTE4) 10V, Positive-QTOFsplash10-000i-9303000406-bff74e845e706737c2dc2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(20:3(8Z,11Z,14Z)/LTE4) 20V, Positive-QTOFsplash10-0019-2901000367-c4287bddda2e18008c522021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(20:3(8Z,11Z,14Z)/LTE4) 40V, Positive-QTOFsplash10-000l-1900000110-81154fa8df61def7bdd82021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(20:3(8Z,11Z,14Z)/LTE4) 10V, Negative-QTOFsplash10-001i-9000000000-22c98dd47acf66072e3b2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(20:3(8Z,11Z,14Z)/LTE4) 20V, Negative-QTOFsplash10-0fsi-3109000100-b3217abec6c0ede1971c2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(20:3(8Z,11Z,14Z)/LTE4) 40V, Negative-QTOFsplash10-0fb9-9055100100-11cfdd37f937b5195fc32021-10-19Wishart 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 ]