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Showing metabocard for CDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z)) (HMDB0292472)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-17 07:36:03 UTC
Update Date2022-11-30 20:08:07 UTC
HMDB IDHMDB0292472
Secondary Accession NumbersNone
Metabolite Identification
Common NameCDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z))
DescriptionCDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z)) is an oxidized CDP-diacylglycerol (CDP-DG). Oxidized CDP-diacylglycerols are glycerophospholipids in which a cytidine diphosphate moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized CDP-diacylglycerols 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, CDP-diacylglycerols 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. CDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z)), in particular, consists of one chain of one 5-iso Prostaglandin F2alpha-VI at the C-1 position and one chain of 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl 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 CDP-DGs can be synthesized via three different routes. In one route, the oxidized CDP-DG is synthetized de novo following the same mechanisms as for CDP-DGs 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 CDP-DG backbone, mainly through the action of LOX (PMID: 33329396 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0292472 (CDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z)))


  Mrv1652309172109362D          

 75 77  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0292472 (CDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z)))

HMDB0292472
     RDKit          3D
CDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z))
156158  0  0  0  0  0  0  0  0999 V2000
   16.6144    3.4536    1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3887    2.7490    2.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5432    2.2855    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3157    1.3514    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7923    0.0991    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5419   -0.7442    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2216   -1.9663   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0471   -2.7225    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2026   -3.0774   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4056   -1.9122   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451   -0.7041   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0292472 (CDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z)))


  Mrv1652309172109362D          

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M  END
> <DATABASE_ID>
HMDB0292472

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@@H]1COC(=O)C\C=C/C[C@@H]2[C@@H](O)C[C@@H](O)[C@H](C=C[C@H](O)CCCCC)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC1)O[C@H]2N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C52H81N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30-48(60)71-40-36-68-47(59)29-26-25-28-42-44(58)35-43(57)41(32-31-39(56)27-23-6-4-2)49(61)50(62)45(38-70-75(66,67)73-74(64,65)69-37-40)72-51(42)55-34-33-46(53)54-52(55)63/h9-10,12-13,15-16,18-19,21-22,25-26,31-34,39-45,49-51,56-58,61-62H,3-8,11,14,17,20,23-24,27-30,35-38H2,1-2H3,(H,64,65)(H,66,67)(H2,53,54,63)/b10-9-,13-12-,16-15-,19-18-,22-21-,26-25-,32-31?/t39-,40-,41+,42-,43?,44?,45-,49+,50-,51-/m1/s1

> <INCHI_KEY>
PCFQXWLIAWNAFV-XFWPLASCSA-N

> <FORMULA>
C52H81N3O18P2

> <MOLECULAR_WEIGHT>
1098.171

> <EXACT_MASS>
1097.499036776

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
112.43916779261326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.625984174409438

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8686181960632844

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.26524211595270053

> <JCHEM_PKA_STRONGEST_BASIC>
3.271851361155112

> <JCHEM_POLAR_SURFACE_AREA>
323.96000000000004

> <JCHEM_REFRACTIVITY>
287.4882

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0292472 (CDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z)))

HMDB0292472
     RDKit          3D
CDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z))
156158  0  0  0  0  0  0  0  0999 V2000
   16.6144    3.4536    1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3887    2.7490    2.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5432    2.2855    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3157    1.3514    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7923    0.0991    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5419   -0.7442    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2216   -1.9663   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6049    0.6180   -3.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    0.8188   -2.9946 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8606    0.0678   -1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    2.4698   -2.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379    0.3591   -4.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -0.4892   -3.4527 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2329   -1.0205   -4.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -1.7811   -2.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261    0.5389   -2.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    0.1878   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696   -0.8964   -1.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687   -0.9419    0.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6373   -2.3348    0.6512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966   -2.9188    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3872   -4.2348    1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3704   -5.0177    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5053   -4.4216    0.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429   -3.1323    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6470    1.7863    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1542    3.1485    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2068    1.8323    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9163   -0.3398    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4616    0.4316    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9786    0.7333    2.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0646    2.3973    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9765   -0.1125    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0809    1.1985    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8797    2.5686    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1768    3.6943    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6022    2.1241   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4761   -0.6758    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7317   -0.4545    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0520    1.0659   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1329    1.7561   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2178    2.7532    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6740    3.4319    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8776    2.3959    2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2147    0.9070    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2639    0.4504    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5764    0.6565    2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3426    1.7829    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3766    2.8875    2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6214    2.7534   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8702    4.1649    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2177    3.3359   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5449    1.3871   -2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4755   -0.5025   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226    1.2499   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0549    1.9044   -3.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8425   -1.3108   -2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8565   -0.9303   -4.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528   -1.3505   -3.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    3.0696   -3.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -2.5314   -3.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -0.8453   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    0.8888   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8498   -0.8533    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3161   -2.3470    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1079   -4.6455    2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915   -7.1791    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142   -6.6598    2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  3
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 40 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 57 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 61 64  1  0
 64 65  1  0
 54 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 71 73  2  0
 73 74  1  0
 74 75  2  0
 65 25  1  0
 74 68  1  0
 67 34  1  0
  1 76  1  0
  1 77  1  0
  1 78  1  0
  2 79  1  0
  2 80  1  0
  3 81  1  0
  3 82  1  0
  4 83  1  0
  4 84  1  0
  5 85  1  0
  5 86  1  0
  6 87  1  0
  7 88  1  0
  8 89  1  0
  8 90  1  0
  9 91  1  0
 10 92  1  0
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 16100  1  0
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 20105  1  0
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 21107  1  0
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 25109  1  6
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 30112  1  0
 30113  1  0
 31114  1  0
 32115  1  0
 33116  1  0
 33117  1  0
 34118  1  6
 35119  1  1
 36120  1  0
 37121  1  0
 37122  1  0
 38123  1  1
 39124  1  0
 40125  1  6
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 59148  1  0
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 65150  1  0
 65151  1  0
 67152  1  6
 69153  1  0
 70154  1  0
 72155  1  0
 72156  1  0
M  END
Download

PDB for HMDB0292472 (CDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z)))

HEADER    PROTEIN                                 17-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-21         0                                  
HETATM    1  N   UNK     0     -10.437   6.705   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -8.846   6.738   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -8.020   5.439   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.482   5.504   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.471   4.328   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -5.769   6.869   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.595   8.169   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.133   8.103   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.230   6.934   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.915   8.511   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.979   9.857   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.960  11.152   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.392  11.565   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       1.121  10.976   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0       0.655  12.605   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.030  12.445   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.430  10.003   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       3.340   8.658   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       5.111   8.983   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.255  10.065   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.787   7.107   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.668   5.518   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.293   3.943   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.933   2.395   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.123   1.048   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.726   0.376   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.959  -1.216   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.836   0.475   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.235   1.204   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.360   2.340   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.073   3.785   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.779   5.377   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.247   5.058   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.286   6.110   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.765   4.673   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.025   5.985   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.807   4.607   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.742   7.336   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.417   6.802   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.230   6.239   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.015   6.423   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.612   7.966   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.640   6.141   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.198   6.622   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.686   6.034   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.209   6.423   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.285   5.322   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.706   2.755   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.766   1.301   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.673  -0.320   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.166   0.301   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.850   0.445   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.460   0.226   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.397  -1.048   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.779  -2.458   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.248  -2.628   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.630  -4.039   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.543  -5.279   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.925  -6.690   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.837  -7.930   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.368  -7.760   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.986  -6.350   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      13.517  -6.180   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.429  -7.420   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      13.811  -8.831   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.724 -10.071   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      16.254  -9.901   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      17.167 -11.142   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      18.697 -10.972   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      19.610 -12.212   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      21.140 -12.042   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -1.687   9.005   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -2.693   7.982   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -0.237   8.518   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       0.862   9.682   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    6   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   72                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   48                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    9   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   74                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   23   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70                                                            
CONECT   72   11   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   38   75                                                  
CONECT   75   74                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  154    0
END
Download

3D PDB for HMDB0292472 (CDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z)))

COMPND    HMDB0292472
HETATM    1  C1  UNL     1      16.614   3.454   1.941  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.389   2.749   2.498  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.543   2.285   1.345  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.316   1.351   0.470  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.792   0.099   1.198  1.00  0.00           C  
HETATM    6  C6  UNL     1      16.542  -0.744   0.255  1.00  0.00           C  
HETATM    7  C7  UNL     1      16.222  -1.966  -0.061  1.00  0.00           C  
HETATM    8  C8  UNL     1      15.047  -2.722   0.472  1.00  0.00           C  
HETATM    9  C9  UNL     1      14.203  -3.077  -0.674  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.960  -2.768  -0.891  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.206  -1.940   0.119  1.00  0.00           C  
HETATM   12  C12 UNL     1      11.060  -2.791   0.522  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.834  -2.407   0.352  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.550  -1.055  -0.271  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.771  -0.345   0.764  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.625   0.169   0.567  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.772   0.248  -0.607  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.141  -0.224  -1.891  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.599  -1.100  -2.662  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.443  -1.915  -2.551  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.406  -1.912  -1.530  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.545  -0.704  -1.451  1.00  0.00           C  
HETATM   23  O1  UNL     1       3.775   0.339  -2.099  1.00  0.00           O  
HETATM   24  O2  UNL     1       2.405  -0.688  -0.622  1.00  0.00           O  
HETATM   25  C23 UNL     1       1.567   0.439  -0.509  1.00  0.00           C  
HETATM   26  C24 UNL     1       1.353   0.871   0.922  1.00  0.00           C  
HETATM   27  O3  UNL     1       0.298   1.773   1.017  1.00  0.00           O  
HETATM   28  C25 UNL     1      -0.714   1.764   1.945  1.00  0.00           C  
HETATM   29  O4  UNL     1      -0.885   2.816   2.652  1.00  0.00           O  
HETATM   30  C26 UNL     1      -1.619   0.590   2.166  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.840   1.089   2.863  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.847   0.279   3.158  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.269  -0.719   2.128  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.211   0.028   1.170  1.00  0.00           C  
HETATM   35  C31 UNL     1      -6.119   0.953   1.884  1.00  0.00           C  
HETATM   36  O5  UNL     1      -5.687   2.292   1.794  1.00  0.00           O  
HETATM   37  C32 UNL     1      -7.580   0.917   1.575  1.00  0.00           C  
HETATM   38  C33 UNL     1      -8.094   1.906   0.581  1.00  0.00           C  
HETATM   39  O6  UNL     1      -7.193   2.867   0.160  1.00  0.00           O  
HETATM   40  C34 UNL     1      -8.913   1.312  -0.564  1.00  0.00           C  
HETATM   41  C35 UNL     1      -9.855   0.291  -0.030  1.00  0.00           C  
HETATM   42  C36 UNL     1     -11.167   0.416   0.044  1.00  0.00           C  
HETATM   43  C37 UNL     1     -12.025   1.529  -0.358  1.00  0.00           C  
HETATM   44  O7  UNL     1     -11.715   2.176  -1.524  1.00  0.00           O  
HETATM   45  C38 UNL     1     -12.247   2.467   0.828  1.00  0.00           C  
HETATM   46  C39 UNL     1     -12.919   1.766   1.966  1.00  0.00           C  
HETATM   47  C40 UNL     1     -14.281   1.228   1.734  1.00  0.00           C  
HETATM   48  C41 UNL     1     -15.307   2.264   1.468  1.00  0.00           C  
HETATM   49  C42 UNL     1     -15.169   3.138   0.288  1.00  0.00           C  
HETATM   50  C43 UNL     1      -8.150   0.841  -1.738  1.00  0.00           C  
HETATM   51  O8  UNL     1      -8.596  -0.489  -2.005  1.00  0.00           O  
HETATM   52  C44 UNL     1      -6.699   0.831  -1.793  1.00  0.00           C  
HETATM   53  O9  UNL     1      -6.288   1.650  -2.886  1.00  0.00           O  
HETATM   54  C45 UNL     1      -6.048  -0.532  -2.058  1.00  0.00           C  
HETATM   55  C46 UNL     1      -5.242  -0.552  -3.338  1.00  0.00           C  
HETATM   56  O10 UNL     1      -4.605   0.618  -3.643  1.00  0.00           O  
HETATM   57  P1  UNL     1      -3.084   0.819  -2.995  1.00  0.00           P  
HETATM   58  O11 UNL     1      -2.861   0.068  -1.720  1.00  0.00           O  
HETATM   59  O12 UNL     1      -2.774   2.470  -2.670  1.00  0.00           O  
HETATM   60  O13 UNL     1      -1.938   0.359  -4.179  1.00  0.00           O  
HETATM   61  P2  UNL     1      -0.664  -0.489  -3.453  1.00  0.00           P  
HETATM   62  O14 UNL     1       0.233  -1.021  -4.540  1.00  0.00           O  
HETATM   63  O15 UNL     1      -1.293  -1.781  -2.539  1.00  0.00           O  
HETATM   64  O16 UNL     1       0.226   0.539  -2.480  1.00  0.00           O  
HETATM   65  C47 UNL     1       0.199   0.188  -1.151  1.00  0.00           C  
HETATM   66  O17 UNL     1      -5.170  -0.896  -1.039  1.00  0.00           O  
HETATM   67  C48 UNL     1      -5.769  -0.942   0.226  1.00  0.00           C  
HETATM   68  N1  UNL     1      -5.637  -2.335   0.651  1.00  0.00           N  
HETATM   69  C49 UNL     1      -6.497  -2.919   1.508  1.00  0.00           C  
HETATM   70  C50 UNL     1      -6.387  -4.235   1.903  1.00  0.00           C  
HETATM   71  C51 UNL     1      -5.370  -5.018   1.424  1.00  0.00           C  
HETATM   72  N2  UNL     1      -5.250  -6.382   1.822  1.00  0.00           N  
HETATM   73  N3  UNL     1      -4.505  -4.422   0.560  1.00  0.00           N  
HETATM   74  C52 UNL     1      -4.643  -3.132   0.196  1.00  0.00           C  
HETATM   75  O18 UNL     1      -3.794  -2.663  -0.611  1.00  0.00           O  
HETATM   76  H1  UNL     1      16.441   3.747   0.866  1.00  0.00           H  
HETATM   77  H2  UNL     1      16.805   4.348   2.546  1.00  0.00           H  
HETATM   78  H3  UNL     1      17.515   2.779   1.982  1.00  0.00           H  
HETATM   79  H4  UNL     1      15.664   1.903   3.143  1.00  0.00           H  
HETATM   80  H5  UNL     1      14.774   3.506   3.069  1.00  0.00           H  
HETATM   81  H6  UNL     1      13.647   1.786   1.771  1.00  0.00           H  
HETATM   82  H7  UNL     1      14.154   3.148   0.760  1.00  0.00           H  
HETATM   83  H8  UNL     1      14.678   1.034  -0.386  1.00  0.00           H  
HETATM   84  H9  UNL     1      16.207   1.832   0.028  1.00  0.00           H  
HETATM   85  H10 UNL     1      14.916  -0.340   1.661  1.00  0.00           H  
HETATM   86  H11 UNL     1      16.462   0.432   2.034  1.00  0.00           H  
HETATM   87  H12 UNL     1      17.437  -0.253  -0.190  1.00  0.00           H  
HETATM   88  H13 UNL     1      16.885  -2.473  -0.786  1.00  0.00           H  
HETATM   89  H14 UNL     1      14.606  -2.263   1.330  1.00  0.00           H  
HETATM   90  H15 UNL     1      15.534  -3.681   0.888  1.00  0.00           H  
HETATM   91  H16 UNL     1      14.709  -3.695  -1.452  1.00  0.00           H  
HETATM   92  H17 UNL     1      12.417  -3.081  -1.779  1.00  0.00           H  
HETATM   93  H18 UNL     1      12.864  -1.779   1.016  1.00  0.00           H  
HETATM   94  H19 UNL     1      12.011  -0.964  -0.274  1.00  0.00           H  
HETATM   95  H20 UNL     1      11.304  -3.784   0.981  1.00  0.00           H  
HETATM   96  H21 UNL     1       8.983  -3.003   0.632  1.00  0.00           H  
HETATM   97  H22 UNL     1       8.956  -1.371  -1.169  1.00  0.00           H  
HETATM   98  H23 UNL     1      10.397  -0.456  -0.514  1.00  0.00           H  
HETATM   99  H24 UNL     1       9.237  -0.261   1.793  1.00  0.00           H  
HETATM  100  H25 UNL     1       7.173   0.666   1.493  1.00  0.00           H  
HETATM  101  H26 UNL     1       6.527   1.389  -0.690  1.00  0.00           H  
HETATM  102  H27 UNL     1       5.740  -0.121  -0.295  1.00  0.00           H  
HETATM  103  H28 UNL     1       8.081   0.300  -2.347  1.00  0.00           H  
HETATM  104  H29 UNL     1       7.215  -1.229  -3.658  1.00  0.00           H  
HETATM  105  H30 UNL     1       5.722  -3.031  -2.785  1.00  0.00           H  
HETATM  106  H31 UNL     1       4.851  -1.728  -3.553  1.00  0.00           H  
HETATM  107  H32 UNL     1       4.792  -2.233  -0.513  1.00  0.00           H  
HETATM  108  H33 UNL     1       3.667  -2.770  -1.745  1.00  0.00           H  
HETATM  109  H34 UNL     1       2.011   1.259  -1.083  1.00  0.00           H  
HETATM  110  H35 UNL     1       2.311   1.316   1.319  1.00  0.00           H  
HETATM  111  H36 UNL     1       1.157  -0.017   1.582  1.00  0.00           H  
HETATM  112  H37 UNL     1      -1.831   0.137   1.202  1.00  0.00           H  
HETATM  113  H38 UNL     1      -1.043  -0.109   2.822  1.00  0.00           H  
HETATM  114  H39 UNL     1      -2.937   2.151   3.157  1.00  0.00           H  
HETATM  115  H40 UNL     1      -4.351   0.350   4.138  1.00  0.00           H  
HETATM  116  H41 UNL     1      -3.391  -1.104   1.597  1.00  0.00           H  
HETATM  117  H42 UNL     1      -4.809  -1.526   2.668  1.00  0.00           H  
HETATM  118  H43 UNL     1      -4.463   0.665   0.599  1.00  0.00           H  
HETATM  119  H44 UNL     1      -5.979   0.733   2.985  1.00  0.00           H  
HETATM  120  H45 UNL     1      -5.065   2.397   1.036  1.00  0.00           H  
HETATM  121  H46 UNL     1      -7.976  -0.112   1.468  1.00  0.00           H  
HETATM  122  H47 UNL     1      -8.081   1.199   2.570  1.00  0.00           H  
HETATM  123  H48 UNL     1      -8.880   2.569   1.095  1.00  0.00           H  
HETATM  124  H49 UNL     1      -7.177   3.694   0.674  1.00  0.00           H  
HETATM  125  H50 UNL     1      -9.602   2.124  -0.958  1.00  0.00           H  
HETATM  126  H51 UNL     1      -9.476  -0.676   0.338  1.00  0.00           H  
HETATM  127  H52 UNL     1     -11.732  -0.454   0.487  1.00  0.00           H  
HETATM  128  H53 UNL     1     -13.052   1.066  -0.562  1.00  0.00           H  
HETATM  129  H54 UNL     1     -12.133   1.756  -2.310  1.00  0.00           H  
HETATM  130  H55 UNL     1     -11.218   2.753   1.246  1.00  0.00           H  
HETATM  131  H56 UNL     1     -12.674   3.432   0.549  1.00  0.00           H  
HETATM  132  H57 UNL     1     -12.878   2.396   2.894  1.00  0.00           H  
HETATM  133  H58 UNL     1     -12.215   0.907   2.238  1.00  0.00           H  
HETATM  134  H59 UNL     1     -14.264   0.450   0.911  1.00  0.00           H  
HETATM  135  H60 UNL     1     -14.576   0.656   2.676  1.00  0.00           H  
HETATM  136  H61 UNL     1     -16.343   1.783   1.447  1.00  0.00           H  
HETATM  137  H62 UNL     1     -15.377   2.887   2.425  1.00  0.00           H  
HETATM  138  H63 UNL     1     -14.621   2.753  -0.571  1.00  0.00           H  
HETATM  139  H64 UNL     1     -14.870   4.165   0.621  1.00  0.00           H  
HETATM  140  H65 UNL     1     -16.218   3.336  -0.141  1.00  0.00           H  
HETATM  141  H66 UNL     1      -8.545   1.387  -2.656  1.00  0.00           H  
HETATM  142  H67 UNL     1      -9.476  -0.503  -2.413  1.00  0.00           H  
HETATM  143  H68 UNL     1      -6.123   1.250  -0.967  1.00  0.00           H  
HETATM  144  H69 UNL     1      -7.055   1.904  -3.431  1.00  0.00           H  
HETATM  145  H70 UNL     1      -6.842  -1.311  -2.204  1.00  0.00           H  
HETATM  146  H71 UNL     1      -5.856  -0.930  -4.196  1.00  0.00           H  
HETATM  147  H72 UNL     1      -4.453  -1.351  -3.218  1.00  0.00           H  
HETATM  148  H73 UNL     1      -3.192   3.070  -3.316  1.00  0.00           H  
HETATM  149  H74 UNL     1      -1.530  -2.531  -3.166  1.00  0.00           H  
HETATM  150  H75 UNL     1      -0.074  -0.845  -0.969  1.00  0.00           H  
HETATM  151  H76 UNL     1      -0.509   0.889  -0.638  1.00  0.00           H  
HETATM  152  H77 UNL     1      -6.850  -0.853   0.013  1.00  0.00           H  
HETATM  153  H78 UNL     1      -7.316  -2.347   1.915  1.00  0.00           H  
HETATM  154  H79 UNL     1      -7.108  -4.646   2.590  1.00  0.00           H  
HETATM  155  H80 UNL     1      -5.691  -7.179   1.284  1.00  0.00           H  
HETATM  156  H81 UNL     1      -4.714  -6.660   2.674  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3   79   80
CONECT    3    4   81   82
CONECT    4    5   83   84
CONECT    5    6   85   86
CONECT    6    7    7   87
CONECT    7    8   88
CONECT    8    9   89   90
CONECT    9   10   10   91
CONECT   10   11   92
CONECT   11   12   93   94
CONECT   12   13   13   95
CONECT   13   14   96
CONECT   14   15   97   98
CONECT   15   16   16   99
CONECT   16   17  100
CONECT   17   18  101  102
CONECT   18   19   19  103
CONECT   19   20  104
CONECT   20   21  105  106
CONECT   21   22  107  108
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   65  109
CONECT   26   27  110  111
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31  112  113
CONECT   31   32   32  114
CONECT   32   33  115
CONECT   33   34  116  117
CONECT   34   35   67  118
CONECT   35   36   37  119
CONECT   36  120
CONECT   37   38  121  122
CONECT   38   39   40  123
CONECT   39  124
CONECT   40   41   50  125
CONECT   41   42   42  126
CONECT   42   43  127
CONECT   43   44   45  128
CONECT   44  129
CONECT   45   46  130  131
CONECT   46   47  132  133
CONECT   47   48  134  135
CONECT   48   49  136  137
CONECT   49  138  139  140
CONECT   50   51   52  141
CONECT   51  142
CONECT   52   53   54  143
CONECT   53  144
CONECT   54   55   66  145
CONECT   55   56  146  147
CONECT   56   57
CONECT   57   58   58   59   60
CONECT   59  148
CONECT   60   61
CONECT   61   62   62   63   64
CONECT   63  149
CONECT   64   65
CONECT   65  150  151
CONECT   66   67
CONECT   67   68  152
CONECT   68   69   74
CONECT   69   70   70  153
CONECT   70   71  154
CONECT   71   72   73   73
CONECT   72  155  156
CONECT   73   74
CONECT   74   75   75
END
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SMILES for HMDB0292472 (CDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z)))

CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@@H]1COC(=O)C\C=C/C[C@@H]2[C@@H](O)C[C@@H](O)[C@H](C=C[C@H](O)CCCCC)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC1)O[C@H]2N1C=CC(N)=NC1=O
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INCHI for HMDB0292472 (CDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z)))

InChI=1S/C52H81N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30-48(60)71-40-36-68-47(59)29-26-25-28-42-44(58)35-43(57)41(32-31-39(56)27-23-6-4-2)49(61)50(62)45(38-70-75(66,67)73-74(64,65)69-37-40)72-51(42)55-34-33-46(53)54-52(55)63/h9-10,12-13,15-16,18-19,21-22,25-26,31-34,39-45,49-51,56-58,61-62H,3-8,11,14,17,20,23-24,27-30,35-38H2,1-2H3,(H,64,65)(H,66,67)(H2,53,54,63)/b10-9-,13-12-,16-15-,19-18-,22-21-,26-25-,32-31?/t39-,40-,41+,42-,43?,44?,45-,49+,50-,51-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1R,9R,14Z,17R,21S,22S,23S,25R)-4,6,18,20,22,23-Hexahydroxy-25-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-21-[(3R)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4,6-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acidHMDB
Chemical FormulaC52H81N3O18P2
Average Molecular Weight1098.171
Monoisotopic Molecular Weight1097.499036776
IUPAC Name(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Name(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@@H]1COC(=O)C\C=C/C[C@@H]2[C@@H](O)C[C@@H](O)[C@H](C=C[C@H](O)CCCCC)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC1)O[C@H]2N1C=CC(N)=NC1=O
InChI Identifier
InChI=1S/C52H81N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30-48(60)71-40-36-68-47(59)29-26-25-28-42-44(58)35-43(57)41(32-31-39(56)27-23-6-4-2)49(61)50(62)45(38-70-75(66,67)73-74(64,65)69-37-40)72-51(42)55-34-33-46(53)54-52(55)63/h9-10,12-13,15-16,18-19,21-22,25-26,31-34,39-45,49-51,56-58,61-62H,3-8,11,14,17,20,23-24,27-30,35-38H2,1-2H3,(H,64,65)(H,66,67)(H2,53,54,63)/b10-9-,13-12-,16-15-,19-18-,22-21-,26-25-,32-31?/t39-,40-,41+,42-,43?,44?,45-,49+,50-,51-/m1/s1
InChI KeyPCFQXWLIAWNAFV-XFWPLASCSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxoanionic compounds
Sub ClassOrganic pyrophosphates
Direct ParentOrganic pyrophosphates
Alternative Parents
Substituents
  • Glycerophospholipid
  • Organic pyrophosphate
  • Hydroxypyrimidine
  • Fatty acid ester
  • Fatty acyl
  • Pyrimidine
  • Organic phosphoric acid derivative
  • Hydropyrimidine
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP4.16ALOGPS
logP5.63ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)0.27ChemAxon
pKa (Strongest Basic)3.27ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area323.96 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity287.49 m³·mol⁻¹ChemAxon
Polarizability112.44 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+318.97832859911
AllCCS[M+H-H2O]+319.47332859911
AllCCS[M+Na]+318.33932859911
AllCCS[M+NH4]+318.48632859911
AllCCS[M-H]-306.73932859911
AllCCS[M+Na-2H]-313.37432859911
AllCCS[M+HCOO]-320.54132859911
DeepCCS[M+H]+329.58630932474
DeepCCS[M-H]-327.93230932474
DeepCCS[M-2H]-361.97430932474
DeepCCS[M+Na]+335.74230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z)) 10V, Positive-QTOFsplash10-03ea-9400000000-d71e9ab17df51e98e3b02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z)) 20V, Positive-QTOFsplash10-03l0-9200000008-1148592d37b8bf97af892021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z)) 40V, Positive-QTOFsplash10-0v4r-7300000906-130cdd8c969fd90396e22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z)) 10V, Negative-QTOFsplash10-0002-9000000000-601278754807176d228d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z)) 20V, Negative-QTOFsplash10-0401-7202000900-869406a8bf40107fda0f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(5-iso PGF2VI/22:5(4Z,7Z,10Z,13Z,16Z)) 40V, Negative-QTOFsplash10-02t9-3300001900-a811a8d8734b4538d3b92021-10-21Wishart 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 ]