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Showing metabocard for CDP-DG(PGJ2/18:2(9Z,11Z)) (HMDB0291316)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-16 22:56:25 UTC
Update Date2022-11-30 20:07:33 UTC
HMDB IDHMDB0291316
Secondary Accession NumbersNone
Metabolite Identification
Common NameCDP-DG(PGJ2/18:2(9Z,11Z))
DescriptionCDP-DG(PGJ2/18:2(9Z,11Z)) 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(PGJ2/18:2(9Z,11Z)), in particular, consists of one chain of one Prostaglandin J2 at the C-1 position and one chain of 9Z,11Z-octadecadienoyl 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0291316 (CDP-DG(PGJ2/18:2(9Z,11Z)))


  Mrv1652309172100562D          

 72 74  0  0  1  0            999 V2000
   -4.9665    7.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994    6.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150    7.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    7.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    7.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    6.2315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015    5.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426    6.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    5.8691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4867    6.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910    7.0481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5435    7.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    7.7730    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    8.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717    8.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    7.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 39 71  1  0  0  0  0
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M  END
Download

3D MOL for HMDB0291316 (CDP-DG(PGJ2/18:2(9Z,11Z)))

HMDB0291316
     RDKit          3D
CDP-DG(PGJ2/18:2(9Z,11Z))
151153  0  0  0  0  0  0  0  0999 V2000
   17.5293    1.4296    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6230    0.2438   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2409    0.6641   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8301    1.1927   -1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8559    0.1339   -1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4364    0.7039   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4545   -0.3013   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6455   -0.1635    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6421    1.0106    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8399    1.1295    1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8531    0.1541    2.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4397    0.7160    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0183    1.1171    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6271    1.7043    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293    0.7081    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1644   -0.2944   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    0.3537   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    1.5989   -0.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -0.3860   -0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    0.2834   -0.6592 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7773   -0.0174    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -1.3769    0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1455   -1.3305    3.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4689    3.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8911   -1.2679   -2.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -0.0993   -1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732   -1.6208   -0.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6781   -1.9973    0.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6381   -3.4540    0.4632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5814   -4.2066    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096   -5.5833    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7447   -6.2161    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7919   -7.6127    1.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8132   -5.4117    1.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7550   -4.0781    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8065   -3.4080    1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0457    1.2611    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4637    1.6513    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0291316 (CDP-DG(PGJ2/18:2(9Z,11Z)))


  Mrv1652309172100562D          

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 36 37  1  4  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 23 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  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  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 11 69  1  0  0  0  0
 69 70  1  6  0  0  0
 69 71  1  0  0  0  0
 39 71  1  0  0  0  0
 71 72  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0291316

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C/C=C\CCCCCCCC(=O)O[C@@H]1COC(=O)CCC\C=C/C[C@H]2C=CC(=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/C50H79N3O17P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-46(57)68-40-35-65-45(56)27-23-20-19-22-25-38-29-32-42(55)41(31-30-39(54)26-21-6-4-2)47(58)48(59)43(37-67-72(63,64)70-71(61,62)66-36-40)69-49(38)53-34-33-44(51)52-50(53)60/h10-13,19,22,29-34,38-41,43,47-49,54,58-59H,3-9,14-18,20-21,23-28,35-37H2,1-2H3,(H,61,62)(H,63,64)(H2,51,52,60)/b11-10-,13-12-,22-19-,31-30+,32-29?/t38-,39-,40+,41-,43+,47-,48?,49+/m0/s1

> <INCHI_KEY>
UACGBQVZBONODF-ODPDXJDLSA-N

> <FORMULA>
C50H79N3O17P2

> <MOLECULAR_WEIGHT>
1056.134

> <EXACT_MASS>
1055.488472092

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
110.70902084354607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9R,16Z,19S,23R,24S,25S,27R)-27-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl (9Z,11Z)-octadeca-9,11-dienoate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
7.500740718683464

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.271987689172208

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8717053965870112

> <JCHEM_PKA_STRONGEST_BASIC>
0.3666027227537363

> <JCHEM_POLAR_SURFACE_AREA>
300.57

> <JCHEM_REFRACTIVITY>
273.7842

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,16Z,19S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl (9Z,11Z)-octadeca-9,11-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0291316 (CDP-DG(PGJ2/18:2(9Z,11Z)))

HMDB0291316
     RDKit          3D
CDP-DG(PGJ2/18:2(9Z,11Z))
151153  0  0  0  0  0  0  0  0999 V2000
   17.5293    1.4296    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6230    0.2438   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2409    0.6641   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8301    1.1927   -1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8559    0.1339   -1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4364    0.7039   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4545   -0.3013   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6455   -0.1635    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6421    1.0106    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8399    1.1295    1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8531    0.1541    2.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4397    0.7160    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0183    1.1171    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6271    1.7043    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293    0.7081    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735   -0.5566    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644   -0.2944   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    0.3537   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    1.5989   -0.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -0.3860   -0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    0.2834   -0.6592 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7773   -0.0174    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -1.3769    0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -2.0280    2.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -3.2826    2.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455   -1.3305    3.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4689    3.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -0.8891    2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955   -1.8727    3.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280   -2.0142    2.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931   -0.9803    1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4585   -1.3070    1.6337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3521   -0.1493    1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1014    1.1065    1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6611    1.7285    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638    2.5273    0.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2940    1.5041   -0.9468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6975    1.1197   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7160    1.9241   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1129    1.5396   -1.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2707    0.4156   -0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9960    2.6569   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7160    3.2485    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4394    3.9475    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2147    5.1596    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2898    6.2088    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3987    0.6651   -1.7566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7703    1.4604   -2.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9518   -0.5113   -2.4606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2963   -0.7319   -2.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2518   -1.7821   -1.9617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0737   -2.0944   -2.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -0.9941   -3.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -0.8022   -2.5682 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7294   -1.8016   -1.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    0.7519   -1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -0.7939   -3.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -1.9504   -3.2097 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0536   -2.9686   -2.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -2.7669   -4.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911   -1.2679   -2.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -0.0993   -1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732   -1.6208   -0.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6781   -1.9973    0.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6381   -3.4540    0.4632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5814   -4.2066    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096   -5.5833    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7447   -6.2161    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7919   -7.6127    1.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8132   -5.4117    1.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7550   -4.0781    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8065   -3.4080    1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0457    1.2611    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4637    1.6513    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9919    2.3004    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6844   -0.1065   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0389   -0.6296    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9396    1.4555   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3371   -0.1936   -2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5559    1.5666   -2.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8150    2.0769   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8891   -0.6812   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0767   -0.2412   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1867    0.9511   -2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3947    1.6148   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3481   -1.2537   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9425   -0.9854    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3050    1.8492    0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8988    2.0700    2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8780   -0.8147    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0872   -0.0691    3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.0887    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3834    1.5429    3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    1.9023    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0256    0.2640    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5898    2.6575    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874    1.9842   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.5156    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    1.2358    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597   -1.0597    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383   -1.2471    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779   -1.2349   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    0.3974   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975    1.3849   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2418    1.8028    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2997    2.5463   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0372    0.1795   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7241   -0.5082   -3.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5210   -1.6817   -2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5156   -2.5928   -3.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205   -2.8563   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951    1.4574   -2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -2.7372   -4.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191    0.7019   -2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -0.2552   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7165   -1.7708   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756   -3.7299   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -6.1423    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6130   -8.0150    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0061   -8.2308    0.2253 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 37 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 58 61  1  0
 61 62  1  0
 51 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 68 70  2  0
 70 71  1  0
 71 72  2  0
 62 21  1  0
 71 65  1  0
 64 32  1  0
  1 73  1  0
  1 74  1  0
  1 75  1  0
  2 76  1  0
  2 77  1  0
  3 78  1  0
  3 79  1  0
  4 80  1  0
  4 81  1  0
  5 82  1  0
  5 83  1  0
  6 84  1  0
  6 85  1  0
  7 86  1  0
  8 87  1  0
  9 88  1  0
 10 89  1  0
 11 90  1  0
 11 91  1  0
 12 92  1  0
 12 93  1  0
 13 94  1  0
 13 95  1  0
 14 96  1  0
 14 97  1  0
 15 98  1  0
 15 99  1  0
 16100  1  0
 16101  1  0
 17102  1  0
 17103  1  0
 21104  1  1
 22105  1  0
 22106  1  0
 26107  1  0
 26108  1  0
 27109  1  0
 27110  1  0
 28111  1  0
 28112  1  0
 29113  1  0
 30114  1  0
 31115  1  0
 31116  1  0
 32117  1  1
 33118  1  0
 34119  1  0
 37120  1  6
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 39122  1  0
 40123  1  6
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 43128  1  0
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 44130  1  0
 45131  1  0
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 46133  1  0
 46134  1  0
 46135  1  0
 47136  1  1
 48137  1  0
 49138  1  6
 50139  1  0
 51140  1  1
 52141  1  0
 52142  1  0
 56143  1  0
 60144  1  0
 62145  1  0
 62146  1  0
 64147  1  6
 66148  1  0
 67149  1  0
 69150  1  0
 69151  1  0
M  END
Download

PDB for HMDB0291316 (CDP-DG(PGJ2/18:2(9Z,11Z)))

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      -9.271  13.696   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -7.839  12.985   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -6.561  13.845   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -5.178  13.168   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.809  14.739   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -5.072  11.632   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.349  10.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.733  11.449   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.688  10.956   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.775  12.248   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.477  13.156   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.486  14.394   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.015  14.901   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       2.565  14.510   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0       2.083  16.103   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.494  15.922   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.749  13.438   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       4.504  12.029   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       6.035  12.485   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.265  13.526   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.740  10.448   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.522   8.880   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.818   7.450   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.842   6.194   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.560   5.267   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.143   4.601   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.567   3.029   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.357   4.157   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.915   3.950   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.465   4.266   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.612   5.341   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.885   6.883   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.299   8.327   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.152   9.428   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.850   8.556   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.391   8.012   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.094   8.502   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.378   7.073   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.081   9.702   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.555   9.331   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.033   9.776   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.905   9.732   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.527   8.039   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.632  10.467   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.929  11.686   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.278  12.746   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.328  14.415   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.684  15.144   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.137   6.196   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.775   5.564   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.282   6.115   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       8.390   5.130   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.956   5.728   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.548   5.499   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.792   6.532   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.277   5.974   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.560   6.916   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.983   6.196   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.342   7.026   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      19.705   6.241   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.707   4.701   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      21.042   3.933   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      22.375   4.704   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      22.373   6.244   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      23.706   7.016   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      23.704   8.556   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      25.037   9.327   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      25.035  10.867   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -0.286  12.153   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -0.459  10.673   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       0.944  11.238   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       0.988  12.811   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   34                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   69                                                  
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   49                                                  
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   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    9   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   71                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   23   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   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                                                            
CONECT   69   11   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   39   72                                                  
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END
Download

3D PDB for HMDB0291316 (CDP-DG(PGJ2/18:2(9Z,11Z)))

COMPND    HMDB0291316
HETATM    1  C1  UNL     1      17.529   1.430   0.607  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.623   0.244  -0.326  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.241   0.664  -1.735  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.830   1.193  -1.769  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.856   0.134  -1.316  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.436   0.704  -1.366  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.455  -0.301  -0.930  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.645  -0.164   0.103  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.642   1.011   0.927  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.840   1.130   1.943  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.853   0.154   2.411  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.440   0.716   2.392  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.018   1.117   1.011  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.627   1.704   0.980  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.629   0.708   1.498  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.573  -0.557   0.718  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.164  -0.294  -0.703  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.818   0.354  -0.686  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.742   1.599  -0.670  1.00  0.00           O  
HETATM   20  O2  UNL     1       2.653  -0.386  -0.685  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.433   0.283  -0.659  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.777  -0.017   0.695  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.491  -1.377   0.833  1.00  0.00           O  
HETATM   24  C21 UNL     1       0.389  -2.028   2.050  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.513  -3.283   2.043  1.00  0.00           O  
HETATM   26  C22 UNL     1       0.145  -1.330   3.327  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.072  -0.469   3.349  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.179  -0.889   2.441  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.096  -1.873   3.045  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.328  -2.014   2.574  1.00  0.00           C  
HETATM   31  C27 UNL     1      -4.993  -0.980   1.736  1.00  0.00           C  
HETATM   32  C28 UNL     1      -6.458  -1.307   1.634  1.00  0.00           C  
HETATM   33  C29 UNL     1      -7.352  -0.149   1.856  1.00  0.00           C  
HETATM   34  C30 UNL     1      -7.101   1.107   1.628  1.00  0.00           C  
HETATM   35  C31 UNL     1      -6.661   1.728   0.406  1.00  0.00           C  
HETATM   36  O5  UNL     1      -5.664   2.527   0.468  1.00  0.00           O  
HETATM   37  C32 UNL     1      -7.294   1.504  -0.947  1.00  0.00           C  
HETATM   38  C33 UNL     1      -8.697   1.120  -0.832  1.00  0.00           C  
HETATM   39  C34 UNL     1      -9.716   1.924  -1.243  1.00  0.00           C  
HETATM   40  C35 UNL     1     -11.113   1.540  -1.129  1.00  0.00           C  
HETATM   41  O6  UNL     1     -11.271   0.416  -0.272  1.00  0.00           O  
HETATM   42  C36 UNL     1     -11.996   2.657  -0.679  1.00  0.00           C  
HETATM   43  C37 UNL     1     -11.716   3.248   0.642  1.00  0.00           C  
HETATM   44  C38 UNL     1     -10.439   3.948   0.877  1.00  0.00           C  
HETATM   45  C39 UNL     1     -10.215   5.160   0.004  1.00  0.00           C  
HETATM   46  C40 UNL     1     -11.290   6.209   0.219  1.00  0.00           C  
HETATM   47  C41 UNL     1      -6.399   0.665  -1.757  1.00  0.00           C  
HETATM   48  O7  UNL     1      -5.770   1.460  -2.755  1.00  0.00           O  
HETATM   49  C42 UNL     1      -6.952  -0.511  -2.461  1.00  0.00           C  
HETATM   50  O8  UNL     1      -8.296  -0.732  -2.370  1.00  0.00           O  
HETATM   51  C43 UNL     1      -6.252  -1.782  -1.962  1.00  0.00           C  
HETATM   52  C44 UNL     1      -5.074  -2.094  -2.855  1.00  0.00           C  
HETATM   53  O9  UNL     1      -4.388  -0.994  -3.306  1.00  0.00           O  
HETATM   54  P1  UNL     1      -2.869  -0.802  -2.568  1.00  0.00           P  
HETATM   55  O10 UNL     1      -2.729  -1.802  -1.464  1.00  0.00           O  
HETATM   56  O11 UNL     1      -2.922   0.752  -1.846  1.00  0.00           O  
HETATM   57  O12 UNL     1      -1.604  -0.794  -3.663  1.00  0.00           O  
HETATM   58  P2  UNL     1      -0.469  -1.950  -3.210  1.00  0.00           P  
HETATM   59  O13 UNL     1      -1.054  -2.969  -2.264  1.00  0.00           O  
HETATM   60  O14 UNL     1       0.079  -2.767  -4.601  1.00  0.00           O  
HETATM   61  O15 UNL     1       0.891  -1.268  -2.453  1.00  0.00           O  
HETATM   62  C45 UNL     1       0.544  -0.099  -1.789  1.00  0.00           C  
HETATM   63  O16 UNL     1      -5.773  -1.621  -0.660  1.00  0.00           O  
HETATM   64  C46 UNL     1      -6.678  -1.997   0.305  1.00  0.00           C  
HETATM   65  N1  UNL     1      -6.638  -3.454   0.463  1.00  0.00           N  
HETATM   66  C47 UNL     1      -5.581  -4.207   0.200  1.00  0.00           C  
HETATM   67  C48 UNL     1      -5.610  -5.583   0.376  1.00  0.00           C  
HETATM   68  C49 UNL     1      -6.745  -6.216   0.834  1.00  0.00           C  
HETATM   69  N2  UNL     1      -6.792  -7.613   1.022  1.00  0.00           N  
HETATM   70  N3  UNL     1      -7.813  -5.412   1.095  1.00  0.00           N  
HETATM   71  C50 UNL     1      -7.755  -4.078   0.914  1.00  0.00           C  
HETATM   72  O17 UNL     1      -8.806  -3.408   1.185  1.00  0.00           O  
HETATM   73  H1  UNL     1      18.046   1.261   1.556  1.00  0.00           H  
HETATM   74  H2  UNL     1      16.464   1.651   0.839  1.00  0.00           H  
HETATM   75  H3  UNL     1      17.992   2.300   0.104  1.00  0.00           H  
HETATM   76  H4  UNL     1      18.684  -0.106  -0.365  1.00  0.00           H  
HETATM   77  H5  UNL     1      17.039  -0.630   0.025  1.00  0.00           H  
HETATM   78  H6  UNL     1      17.940   1.456  -2.073  1.00  0.00           H  
HETATM   79  H7  UNL     1      17.337  -0.194  -2.433  1.00  0.00           H  
HETATM   80  H8  UNL     1      15.556   1.567  -2.757  1.00  0.00           H  
HETATM   81  H9  UNL     1      15.815   2.077  -1.083  1.00  0.00           H  
HETATM   82  H10 UNL     1      14.889  -0.681  -2.062  1.00  0.00           H  
HETATM   83  H11 UNL     1      15.077  -0.241  -0.311  1.00  0.00           H  
HETATM   84  H12 UNL     1      13.187   0.951  -2.440  1.00  0.00           H  
HETATM   85  H13 UNL     1      13.395   1.615  -0.778  1.00  0.00           H  
HETATM   86  H14 UNL     1      12.348  -1.254  -1.474  1.00  0.00           H  
HETATM   87  H15 UNL     1      10.943  -0.985   0.340  1.00  0.00           H  
HETATM   88  H16 UNL     1      12.305   1.849   0.741  1.00  0.00           H  
HETATM   89  H17 UNL     1      10.899   2.070   2.531  1.00  0.00           H  
HETATM   90  H18 UNL     1       9.878  -0.815   1.904  1.00  0.00           H  
HETATM   91  H19 UNL     1      10.087  -0.069   3.502  1.00  0.00           H  
HETATM   92  H20 UNL     1       7.752  -0.089   2.757  1.00  0.00           H  
HETATM   93  H21 UNL     1       8.383   1.543   3.115  1.00  0.00           H  
HETATM   94  H22 UNL     1       8.694   1.902   0.583  1.00  0.00           H  
HETATM   95  H23 UNL     1       8.026   0.264   0.310  1.00  0.00           H  
HETATM   96  H24 UNL     1       6.590   2.658   1.568  1.00  0.00           H  
HETATM   97  H25 UNL     1       6.387   1.984  -0.061  1.00  0.00           H  
HETATM   98  H26 UNL     1       5.863   0.516   2.577  1.00  0.00           H  
HETATM   99  H27 UNL     1       4.621   1.236   1.461  1.00  0.00           H  
HETATM  100  H28 UNL     1       6.560  -1.060   0.740  1.00  0.00           H  
HETATM  101  H29 UNL     1       4.838  -1.247   1.197  1.00  0.00           H  
HETATM  102  H30 UNL     1       5.078  -1.235  -1.294  1.00  0.00           H  
HETATM  103  H31 UNL     1       5.873   0.397  -1.175  1.00  0.00           H  
HETATM  104  H32 UNL     1       1.597   1.385  -0.666  1.00  0.00           H  
HETATM  105  H33 UNL     1       1.573   0.239   1.447  1.00  0.00           H  
HETATM  106  H34 UNL     1      -0.071   0.650   0.874  1.00  0.00           H  
HETATM  107  H35 UNL     1       1.035  -0.648   3.470  1.00  0.00           H  
HETATM  108  H36 UNL     1       0.219  -2.036   4.182  1.00  0.00           H  
HETATM  109  H37 UNL     1      -1.460  -0.483   4.409  1.00  0.00           H  
HETATM  110  H38 UNL     1      -0.828   0.595   3.145  1.00  0.00           H  
HETATM  111  H39 UNL     1      -2.756   0.013   2.143  1.00  0.00           H  
HETATM  112  H40 UNL     1      -1.739  -1.333   1.514  1.00  0.00           H  
HETATM  113  H41 UNL     1      -2.800  -2.500   3.876  1.00  0.00           H  
HETATM  114  H42 UNL     1      -4.839  -2.956   2.843  1.00  0.00           H  
HETATM  115  H43 UNL     1      -4.512  -0.887   0.739  1.00  0.00           H  
HETATM  116  H44 UNL     1      -4.896  -0.014   2.302  1.00  0.00           H  
HETATM  117  H45 UNL     1      -6.664  -2.101   2.411  1.00  0.00           H  
HETATM  118  H46 UNL     1      -8.346  -0.398   2.268  1.00  0.00           H  
HETATM  119  H47 UNL     1      -7.242   1.803   2.485  1.00  0.00           H  
HETATM  120  H48 UNL     1      -7.300   2.546  -1.399  1.00  0.00           H  
HETATM  121  H49 UNL     1      -9.037   0.180  -0.405  1.00  0.00           H  
HETATM  122  H50 UNL     1      -9.402   2.865  -1.671  1.00  0.00           H  
HETATM  123  H51 UNL     1     -11.515   1.138  -2.119  1.00  0.00           H  
HETATM  124  H52 UNL     1     -10.808   0.568   0.583  1.00  0.00           H  
HETATM  125  H53 UNL     1     -13.061   2.274  -0.645  1.00  0.00           H  
HETATM  126  H54 UNL     1     -12.033   3.469  -1.460  1.00  0.00           H  
HETATM  127  H55 UNL     1     -11.726   2.372   1.378  1.00  0.00           H  
HETATM  128  H56 UNL     1     -12.609   3.848   1.031  1.00  0.00           H  
HETATM  129  H57 UNL     1     -10.454   4.291   1.952  1.00  0.00           H  
HETATM  130  H58 UNL     1      -9.585   3.272   0.760  1.00  0.00           H  
HETATM  131  H59 UNL     1     -10.168   4.970  -1.062  1.00  0.00           H  
HETATM  132  H60 UNL     1      -9.253   5.615   0.319  1.00  0.00           H  
HETATM  133  H61 UNL     1     -11.833   6.086   1.155  1.00  0.00           H  
HETATM  134  H62 UNL     1     -12.020   6.222  -0.615  1.00  0.00           H  
HETATM  135  H63 UNL     1     -10.836   7.235   0.243  1.00  0.00           H  
HETATM  136  H64 UNL     1      -5.515   0.343  -1.121  1.00  0.00           H  
HETATM  137  H65 UNL     1      -5.273   2.155  -2.251  1.00  0.00           H  
HETATM  138  H66 UNL     1      -6.724  -0.508  -3.573  1.00  0.00           H  
HETATM  139  H67 UNL     1      -8.521  -1.682  -2.339  1.00  0.00           H  
HETATM  140  H68 UNL     1      -6.952  -2.646  -2.033  1.00  0.00           H  
HETATM  141  H69 UNL     1      -5.516  -2.593  -3.766  1.00  0.00           H  
HETATM  142  H70 UNL     1      -4.421  -2.856  -2.384  1.00  0.00           H  
HETATM  143  H71 UNL     1      -2.795   1.457  -2.556  1.00  0.00           H  
HETATM  144  H72 UNL     1       1.074  -2.737  -4.672  1.00  0.00           H  
HETATM  145  H73 UNL     1       0.419   0.702  -2.571  1.00  0.00           H  
HETATM  146  H74 UNL     1      -0.488  -0.255  -1.341  1.00  0.00           H  
HETATM  147  H75 UNL     1      -7.717  -1.771  -0.009  1.00  0.00           H  
HETATM  148  H76 UNL     1      -4.676  -3.730  -0.161  1.00  0.00           H  
HETATM  149  H77 UNL     1      -4.715  -6.142   0.143  1.00  0.00           H  
HETATM  150  H78 UNL     1      -6.613  -8.015   1.953  1.00  0.00           H  
HETATM  151  H79 UNL     1      -7.006  -8.231   0.225  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3   76   77
CONECT    3    4   78   79
CONECT    4    5   80   81
CONECT    5    6   82   83
CONECT    6    7   84   85
CONECT    7    8    8   86
CONECT    8    9   87
CONECT    9   10   10   88
CONECT   10   11   89
CONECT   11   12   90   91
CONECT   12   13   92   93
CONECT   13   14   94   95
CONECT   14   15   96   97
CONECT   15   16   98   99
CONECT   16   17  100  101
CONECT   17   18  102  103
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   62  104
CONECT   22   23  105  106
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27  107  108
CONECT   27   28  109  110
CONECT   28   29  111  112
CONECT   29   30   30  113
CONECT   30   31  114
CONECT   31   32  115  116
CONECT   32   33   64  117
CONECT   33   34   34  118
CONECT   34   35  119
CONECT   35   36   36   37
CONECT   37   38   47  120
CONECT   38   39   39  121
CONECT   39   40  122
CONECT   40   41   42  123
CONECT   41  124
CONECT   42   43  125  126
CONECT   43   44  127  128
CONECT   44   45  129  130
CONECT   45   46  131  132
CONECT   46  133  134  135
CONECT   47   48   49  136
CONECT   48  137
CONECT   49   50   51  138
CONECT   50  139
CONECT   51   52   63  140
CONECT   52   53  141  142
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  143
CONECT   57   58
CONECT   58   59   59   60   61
CONECT   60  144
CONECT   61   62
CONECT   62  145  146
CONECT   63   64
CONECT   64   65  147
CONECT   65   66   71
CONECT   66   67   67  148
CONECT   67   68  149
CONECT   68   69   70   70
CONECT   69  150  151
CONECT   70   71
CONECT   71   72   72
END
Download

SMILES for HMDB0291316 (CDP-DG(PGJ2/18:2(9Z,11Z)))

CCCCCC\C=C/C=C\CCCCCCCC(=O)O[C@@H]1COC(=O)CCC\C=C/C[C@H]2C=CC(=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 HMDB0291316 (CDP-DG(PGJ2/18:2(9Z,11Z)))

InChI=1S/C50H79N3O17P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-46(57)68-40-35-65-45(56)27-23-20-19-22-25-38-29-32-42(55)41(31-30-39(54)26-21-6-4-2)47(58)48(59)43(37-67-72(63,64)70-71(61,62)66-36-40)69-49(38)53-34-33-44(51)52-50(53)60/h10-13,19,22,29-34,38-41,43,47-49,54,58-59H,3-9,14-18,20-21,23-28,35-37H2,1-2H3,(H,61,62)(H,63,64)(H2,51,52,60)/b11-10-,13-12-,22-19-,31-30+,32-29?/t38-,39-,40+,41-,43+,47-,48?,49+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1R,9R,16Z,19S,23R,24S,27R)-4,6,24,25-Tetrahydroxy-27-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4,6-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl (9Z,11Z)-octadeca-9,11-dienoic acidGenerator
Chemical FormulaC50H79N3O17P2
Average Molecular Weight1056.134
Monoisotopic Molecular Weight1055.488472092
IUPAC Name(1R,9R,16Z,19S,23R,24S,25S,27R)-27-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl (9Z,11Z)-octadeca-9,11-dienoate
Traditional Name(1R,9R,16Z,19S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl (9Z,11Z)-octadeca-9,11-dienoate
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C/C=C\CCCCCCCC(=O)O[C@@H]1COC(=O)CCC\C=C/C[C@H]2C=CC(=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/C50H79N3O17P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-46(57)68-40-35-65-45(56)27-23-20-19-22-25-38-29-32-42(55)41(31-30-39(54)26-21-6-4-2)47(58)48(59)43(37-67-72(63,64)70-71(61,62)66-36-40)69-49(38)53-34-33-44(51)52-50(53)60/h10-13,19,22,29-34,38-41,43,47-49,54,58-59H,3-9,14-18,20-21,23-28,35-37H2,1-2H3,(H,61,62)(H,63,64)(H2,51,52,60)/b11-10-,13-12-,22-19-,31-30+,32-29?/t38-,39-,40+,41-,43+,47-,48?,49+/m0/s1
InChI KeyUACGBQVZBONODF-ODPDXJDLSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP4.45ALOGPS
logP7.5ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)0.37ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area300.57 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity273.78 m³·mol⁻¹ChemAxon
Polarizability110.71 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]+310.57932859911
AllCCS[M+H-H2O]+311.06732859911
AllCCS[M+Na]+309.94432859911
AllCCS[M+NH4]+310.09132859911
AllCCS[M-H]-295.10532859911
AllCCS[M+Na-2H]-301.78832859911
AllCCS[M+HCOO]-309.03832859911
DeepCCS[M+H]+312.76530932474
DeepCCS[M-H]-310.94230932474
DeepCCS[M-2H]-344.97430932474
DeepCCS[M+Na]+318.99430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(PGJ2/18:2(9Z,11Z)) 10V, Positive-QTOFsplash10-0bti-9400000003-a07519773d4a4882d4012021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(PGJ2/18:2(9Z,11Z)) 20V, Positive-QTOFsplash10-00di-9300000008-66b34adc739fb70ad9832021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(PGJ2/18:2(9Z,11Z)) 40V, Positive-QTOFsplash10-004i-6400005901-44dba9f3527bb6ccfe292021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(PGJ2/18:2(9Z,11Z)) 10V, Negative-QTOFsplash10-0udi-9000000000-7e8108eeb5e31d01ce702021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(PGJ2/18:2(9Z,11Z)) 20V, Negative-QTOFsplash10-0imi-9330002703-e3135dded00e2c44f0962021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(PGJ2/18:2(9Z,11Z)) 40V, Negative-QTOFsplash10-0229-2300006900-3f5071a104d943bf247a2021-10-21Wishart 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 ]