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Showing metabocard for CDP-DG(a-13:0/PGJ2) (HMDB0292771)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-17 09:46:06 UTC
Update Date2022-11-30 20:08:16 UTC
HMDB IDHMDB0292771
Secondary Accession NumbersNone
Metabolite Identification
Common NameCDP-DG(a-13:0/PGJ2)
DescriptionCDP-DG(a-13:0/PGJ2) 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(a-13:0/PGJ2), in particular, consists of one chain of one 10-methyldodecanoyl at the C-1 position and one chain of Prostaglandin J2 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 HMDB0292771 (CDP-DG(a-13:0/PGJ2))


  Mrv1652309172111462D          

 67 69  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0292771 (CDP-DG(a-13:0/PGJ2))

HMDB0292771
     RDKit          3D
CDP-DG(a-13:0/PGJ2)
140142  0  0  0  0  0  0  0  0999 V2000
  -10.3286    4.1219    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5415    2.7412    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5765    1.7395   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7986    0.3252    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8387   -0.4933    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3139   -0.2080    2.3262 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2422   -0.0524    3.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1949    0.6972    2.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1096    0.5466    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6638    1.4836   -0.9165 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.1724    4.8365    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0292771 (CDP-DG(a-13:0/PGJ2))


  Mrv1652309172111462D          

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M  END
> <DATABASE_ID>
HMDB0292771

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)C=C[C@@H]1[C@H](O)[C@H](O)[C@H]2COP(O)(=O)OP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCC=CC[C@@H](C=CC1=O)[C@@H](O2)N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H73N3O17P2/c1-4-6-13-20-34(49)24-25-36-37(50)26-23-33-19-15-11-12-17-22-41(52)63-35(29-60-40(51)21-16-10-8-7-9-14-18-32(3)5-2)30-61-66(56,57)65-67(58,59)62-31-38(43(54)42(36)53)64-44(33)48-28-27-39(46)47-45(48)55/h11,15,23-28,32-36,38,42-44,49,53-54H,4-10,12-14,16-22,29-31H2,1-3H3,(H,56,57)(H,58,59)(H2,46,47,55)/b15-11-,25-24-,26-23?/t32?,33-,34-,35+,36-,38+,42-,43+,44+/m0/s1

> <INCHI_KEY>
QZWXPSWTLXAWOV-GSOQLZKXSA-N

> <FORMULA>
C45H73N3O17P2

> <MOLECULAR_WEIGHT>
990.031

> <EXACT_MASS>
989.441521899

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
103.9833390424326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,9R,15Z,18S,22R,23S,24S,26R)-26-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methyldodecanoate

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
5.844444923849302

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2719876891721835

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8717053965869859

> <JCHEM_PKA_STRONGEST_BASIC>
0.3666027227537353

> <JCHEM_POLAR_SURFACE_AREA>
300.57

> <JCHEM_REFRACTIVITY>
248.49360000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,9R,15Z,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methyldodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0292771 (CDP-DG(a-13:0/PGJ2))

HMDB0292771
     RDKit          3D
CDP-DG(a-13:0/PGJ2)
140142  0  0  0  0  0  0  0  0999 V2000
  -10.3286    4.1219    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5415    2.7412    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5765    1.7395   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7986    0.3252    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8387   -0.4933    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3139   -0.2080    2.3262 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2422   -0.0524    3.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1949    0.6972    2.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1096    0.5466    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9535    1.4397    1.6263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7688    0.8459    2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    1.6608    2.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -0.5544    2.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303   -1.5758    1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -1.7713    0.6726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2705   -1.1808    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965   -1.3375   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -2.3883   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -3.1946    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273   -3.3697   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -2.0683   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -1.0963    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -1.5886    1.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    0.2371    0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373    0.7871   -0.3208 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9585    0.8001    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -0.4684    0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082   -1.4340    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317   -1.1511   -1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450   -2.7841    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494   -2.9868    1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6988   -2.4423    2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0964   -1.0559    2.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203   -0.3738    1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8676   -1.0985    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3536   -0.3743   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7330    1.0441    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2314    1.6903   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4287    0.9544   -1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136    3.1233   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1180    3.8328   -2.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    2.2038   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    2.8162   -0.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583    2.1986   -0.7169 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2912    1.5007    0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    1.0316   -1.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    3.3743   -1.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324    3.4753   -0.7143 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3106    4.5312   -1.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660    4.0983    0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    2.0630   -0.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704    2.0233   -1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029    0.9184   -1.4831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7537   -0.0578   -0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495   -1.2734   -0.6433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2227   -2.2674   -1.6494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974   -3.3825   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585   -4.4063   -2.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904   -4.3293   -3.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -5.4050   -4.4274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -3.2479   -3.6832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008   -2.2263   -2.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790   -1.2449   -2.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638    1.4836   -0.9165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7122    0.5978   -1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382    2.1611    0.3733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6210    3.2042    0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2487    4.3583   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1724    4.8365    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4445    4.0548   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5691    2.8100    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7948    2.6791    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3816    2.1130   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5976    1.8783   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8565    0.1979    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0335   -0.2002   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3164   -1.5593    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9675   -0.7748    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7607   -1.2479    2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2950    0.8910    3.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1379    1.5624    3.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1276   -0.3061    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2604    2.2686    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -0.8405    3.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649   -2.3901    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -2.8852    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564   -0.1229    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -1.7134    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553   -0.4598   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -2.7481   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938   -2.7599    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -4.2093    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   -4.0178   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -3.8200    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279   -2.2987   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6216   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    0.1655   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302    1.2445    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    1.4403    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1461   -3.0230   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707   -3.5198    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -4.1349    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -2.6405    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6290   -3.0639    2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6876   -2.8859    3.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8575   -0.8767    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -0.4180    3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822   -0.1834    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9948    0.6720    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240   -2.1513    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6468   -1.1062    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2316   -0.9248   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5460   -0.3722   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5305    1.0698    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4266    1.6743   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8941    0.3021   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1799    1.6998   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0292771 (CDP-DG(a-13:0/PGJ2))

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      -6.162  -2.660   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.873  -1.714   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.218  -0.213   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.090   0.836   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.363   1.827   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -2.618   0.384   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.273  -1.117   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.400  -2.166   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.491   1.434   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.314   2.801   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.297   4.422   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.786   4.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.929   6.422   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -0.044   7.730   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -1.611   8.407   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.565   9.418   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.475   8.233   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       3.014   7.873   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       3.598   9.476   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.438   9.452   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.412   7.090   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.543   5.971   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.880   4.417   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.523   5.124   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.589   6.691   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.062   7.469   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.602   8.986   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.403   6.663   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.890   7.097   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.710   5.756   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.103   6.460   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.098   5.253   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.476   6.013   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.720   5.066   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.236   5.460   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.426   4.411   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.114   2.854   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.853   5.124   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.216   4.359   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.713   3.067   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.411   1.646   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.026   1.285   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.776   0.100   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.701  -1.060   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.247  -1.726   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.644  -1.847   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.099  -1.475   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.599  -0.912   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.173   0.505   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.269   1.156   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.670   1.863   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.030   3.394   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.019   2.113   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.954   4.466   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.373   5.095   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.497   6.177   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.739   7.516   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       7.104   6.397   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       6.352   9.226   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.030  10.794   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.731  12.434   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.503  13.811   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.716  15.135   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.054   5.430   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -2.362   6.709   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       0.643   5.355   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       0.910   6.932   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   49                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   64                                                  
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   40                                                  
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   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   23   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   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    9   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   66                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
CONECT   64   11   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   54   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END
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3D PDB for HMDB0292771 (CDP-DG(a-13:0/PGJ2))

COMPND    HMDB0292771
HETATM    1  C1  UNL     1     -10.329   4.122   0.373  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.542   2.741   1.056  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.576   1.740  -0.032  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.799   0.325   0.276  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.839  -0.493   0.987  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.314  -0.208   2.326  1.00  0.00           C  
HETATM    7  O1  UNL     1     -10.242  -0.052   3.336  1.00  0.00           O  
HETATM    8  C7  UNL     1      -8.195   0.697   2.385  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.110   0.547   1.600  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.953   1.440   1.626  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.769   0.846   2.323  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.866   1.661   2.646  1.00  0.00           O  
HETATM   13  C11 UNL     1      -4.578  -0.554   2.652  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.530  -1.576   1.825  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.621  -1.771   0.673  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.270  -1.181   0.923  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.296  -1.338  -0.149  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.572  -2.388  -0.424  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.225  -3.195   0.542  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.627  -3.370  -0.037  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.221  -2.068  -0.499  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.402  -1.096   0.599  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.293  -1.589   1.778  1.00  0.00           O  
HETATM   24  O4  UNL     1       2.668   0.237   0.383  1.00  0.00           O  
HETATM   25  C21 UNL     1       3.737   0.787  -0.321  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.958   0.800   0.569  1.00  0.00           C  
HETATM   27  O5  UNL     1       5.375  -0.468   0.994  1.00  0.00           O  
HETATM   28  C23 UNL     1       5.808  -1.434   0.108  1.00  0.00           C  
HETATM   29  O6  UNL     1       5.832  -1.151  -1.129  1.00  0.00           O  
HETATM   30  C24 UNL     1       6.245  -2.784   0.508  1.00  0.00           C  
HETATM   31  C25 UNL     1       6.549  -2.987   1.920  1.00  0.00           C  
HETATM   32  C26 UNL     1       7.699  -2.442   2.598  1.00  0.00           C  
HETATM   33  C27 UNL     1       8.096  -1.056   2.683  1.00  0.00           C  
HETATM   34  C28 UNL     1       8.620  -0.374   1.479  1.00  0.00           C  
HETATM   35  C29 UNL     1       9.868  -1.098   0.945  1.00  0.00           C  
HETATM   36  C30 UNL     1      10.354  -0.374  -0.271  1.00  0.00           C  
HETATM   37  C31 UNL     1      10.733   1.044   0.012  1.00  0.00           C  
HETATM   38  C32 UNL     1      11.231   1.690  -1.280  1.00  0.00           C  
HETATM   39  C33 UNL     1      12.429   0.954  -1.812  1.00  0.00           C  
HETATM   40  C34 UNL     1      11.614   3.123  -0.959  1.00  0.00           C  
HETATM   41  C35 UNL     1      12.118   3.833  -2.186  1.00  0.00           C  
HETATM   42  C36 UNL     1       3.468   2.204  -0.781  1.00  0.00           C  
HETATM   43  O7  UNL     1       2.420   2.816  -0.140  1.00  0.00           O  
HETATM   44  P1  UNL     1       0.958   2.199  -0.717  1.00  0.00           P  
HETATM   45  O8  UNL     1       0.291   1.501   0.444  1.00  0.00           O  
HETATM   46  O9  UNL     1       1.275   1.032  -1.923  1.00  0.00           O  
HETATM   47  O10 UNL     1      -0.012   3.374  -1.430  1.00  0.00           O  
HETATM   48  P2  UNL     1      -1.532   3.475  -0.714  1.00  0.00           P  
HETATM   49  O11 UNL     1      -2.311   4.531  -1.509  1.00  0.00           O  
HETATM   50  O12 UNL     1      -1.366   4.098   0.848  1.00  0.00           O  
HETATM   51  O13 UNL     1      -2.400   2.063  -0.780  1.00  0.00           O  
HETATM   52  C37 UNL     1      -3.370   2.023  -1.762  1.00  0.00           C  
HETATM   53  C38 UNL     1      -4.403   0.918  -1.483  1.00  0.00           C  
HETATM   54  O14 UNL     1      -3.754  -0.058  -0.861  1.00  0.00           O  
HETATM   55  C39 UNL     1      -4.250  -1.273  -0.643  1.00  0.00           C  
HETATM   56  N1  UNL     1      -4.223  -2.267  -1.649  1.00  0.00           N  
HETATM   57  C40 UNL     1      -4.997  -3.382  -1.476  1.00  0.00           C  
HETATM   58  C41 UNL     1      -5.059  -4.406  -2.362  1.00  0.00           C  
HETATM   59  C42 UNL     1      -4.290  -4.329  -3.522  1.00  0.00           C  
HETATM   60  N2  UNL     1      -4.367  -5.405  -4.427  1.00  0.00           N  
HETATM   61  N3  UNL     1      -3.543  -3.248  -3.683  1.00  0.00           N  
HETATM   62  C43 UNL     1      -3.501  -2.226  -2.770  1.00  0.00           C  
HETATM   63  O15 UNL     1      -2.779  -1.245  -2.987  1.00  0.00           O  
HETATM   64  C44 UNL     1      -5.664   1.484  -0.917  1.00  0.00           C  
HETATM   65  O16 UNL     1      -6.712   0.598  -1.042  1.00  0.00           O  
HETATM   66  C45 UNL     1      -5.638   2.161   0.373  1.00  0.00           C  
HETATM   67  O17 UNL     1      -6.621   3.204   0.289  1.00  0.00           O  
HETATM   68  H1  UNL     1     -11.249   4.358  -0.175  1.00  0.00           H  
HETATM   69  H2  UNL     1     -10.172   4.836   1.204  1.00  0.00           H  
HETATM   70  H3  UNL     1      -9.445   4.055  -0.268  1.00  0.00           H  
HETATM   71  H4  UNL     1     -11.569   2.810   1.551  1.00  0.00           H  
HETATM   72  H5  UNL     1      -9.795   2.679   1.816  1.00  0.00           H  
HETATM   73  H6  UNL     1     -11.382   2.113  -0.766  1.00  0.00           H  
HETATM   74  H7  UNL     1      -9.598   1.878  -0.623  1.00  0.00           H  
HETATM   75  H8  UNL     1     -11.856   0.198   0.768  1.00  0.00           H  
HETATM   76  H9  UNL     1     -11.033  -0.200  -0.740  1.00  0.00           H  
HETATM   77  H10 UNL     1     -10.316  -1.559   1.064  1.00  0.00           H  
HETATM   78  H11 UNL     1      -8.967  -0.775   0.272  1.00  0.00           H  
HETATM   79  H12 UNL     1      -8.761  -1.248   2.650  1.00  0.00           H  
HETATM   80  H13 UNL     1     -10.295   0.891   3.664  1.00  0.00           H  
HETATM   81  H14 UNL     1      -8.138   1.562   3.069  1.00  0.00           H  
HETATM   82  H15 UNL     1      -7.128  -0.306   0.944  1.00  0.00           H  
HETATM   83  H16 UNL     1      -6.260   2.269   2.375  1.00  0.00           H  
HETATM   84  H17 UNL     1      -4.455  -0.840   3.735  1.00  0.00           H  
HETATM   85  H18 UNL     1      -5.265  -2.390   2.023  1.00  0.00           H  
HETATM   86  H19 UNL     1      -3.450  -2.885   0.578  1.00  0.00           H  
HETATM   87  H20 UNL     1      -2.356  -0.123   1.234  1.00  0.00           H  
HETATM   88  H21 UNL     1      -1.861  -1.713   1.822  1.00  0.00           H  
HETATM   89  H22 UNL     1      -1.155  -0.460  -0.814  1.00  0.00           H  
HETATM   90  H23 UNL     1      -0.518  -2.748  -1.469  1.00  0.00           H  
HETATM   91  H24 UNL     1       0.294  -2.760   1.538  1.00  0.00           H  
HETATM   92  H25 UNL     1      -0.229  -4.209   0.561  1.00  0.00           H  
HETATM   93  H26 UNL     1       1.540  -4.018  -0.950  1.00  0.00           H  
HETATM   94  H27 UNL     1       2.294  -3.820   0.711  1.00  0.00           H  
HETATM   95  H28 UNL     1       3.228  -2.299  -0.900  1.00  0.00           H  
HETATM   96  H29 UNL     1       1.650  -1.622  -1.337  1.00  0.00           H  
HETATM   97  H30 UNL     1       3.973   0.165  -1.207  1.00  0.00           H  
HETATM   98  H31 UNL     1       5.830   1.245   0.006  1.00  0.00           H  
HETATM   99  H32 UNL     1       4.761   1.440   1.454  1.00  0.00           H  
HETATM  100  H33 UNL     1       7.146  -3.023  -0.162  1.00  0.00           H  
HETATM  101  H34 UNL     1       5.471  -3.520   0.140  1.00  0.00           H  
HETATM  102  H35 UNL     1       6.509  -4.135   2.108  1.00  0.00           H  
HETATM  103  H36 UNL     1       5.600  -2.640   2.523  1.00  0.00           H  
HETATM  104  H37 UNL     1       8.629  -3.064   2.226  1.00  0.00           H  
HETATM  105  H38 UNL     1       7.688  -2.886   3.703  1.00  0.00           H  
HETATM  106  H39 UNL     1       8.857  -0.877   3.526  1.00  0.00           H  
HETATM  107  H40 UNL     1       7.210  -0.418   3.027  1.00  0.00           H  
HETATM  108  H41 UNL     1       7.982  -0.183   0.654  1.00  0.00           H  
HETATM  109  H42 UNL     1       8.995   0.672   1.837  1.00  0.00           H  
HETATM  110  H43 UNL     1       9.624  -2.151   0.725  1.00  0.00           H  
HETATM  111  H44 UNL     1      10.647  -1.106   1.731  1.00  0.00           H  
HETATM  112  H45 UNL     1      11.232  -0.925  -0.705  1.00  0.00           H  
HETATM  113  H46 UNL     1       9.546  -0.372  -1.048  1.00  0.00           H  
HETATM  114  H47 UNL     1       9.830   1.625   0.337  1.00  0.00           H  
HETATM  115  H48 UNL     1      11.530   1.070   0.778  1.00  0.00           H  
HETATM  116  H49 UNL     1      10.427   1.674  -2.037  1.00  0.00           H  
HETATM  117  H50 UNL     1      12.894   0.302  -1.050  1.00  0.00           H  
HETATM  118  H51 UNL     1      12.168   0.330  -2.701  1.00  0.00           H  
HETATM  119  H52 UNL     1      13.180   1.700  -2.197  1.00  0.00           H  
HETATM  120  H53 UNL     1      10.697   3.640  -0.598  1.00  0.00           H  
HETATM  121  H54 UNL     1      12.372   3.155  -0.169  1.00  0.00           H  
HETATM  122  H55 UNL     1      11.737   4.885  -2.165  1.00  0.00           H  
HETATM  123  H56 UNL     1      13.230   3.784  -2.165  1.00  0.00           H  
HETATM  124  H57 UNL     1      11.699   3.339  -3.086  1.00  0.00           H  
HETATM  125  H58 UNL     1       4.400   2.797  -0.700  1.00  0.00           H  
HETATM  126  H59 UNL     1       3.201   2.173  -1.872  1.00  0.00           H  
HETATM  127  H60 UNL     1       0.363   0.731  -2.237  1.00  0.00           H  
HETATM  128  H61 UNL     1      -1.296   3.410   1.534  1.00  0.00           H  
HETATM  129  H62 UNL     1      -2.866   1.790  -2.710  1.00  0.00           H  
HETATM  130  H63 UNL     1      -3.897   2.988  -1.890  1.00  0.00           H  
HETATM  131  H64 UNL     1      -4.715   0.576  -2.518  1.00  0.00           H  
HETATM  132  H65 UNL     1      -5.345  -1.156  -0.374  1.00  0.00           H  
HETATM  133  H66 UNL     1      -5.610  -3.466  -0.572  1.00  0.00           H  
HETATM  134  H67 UNL     1      -5.688  -5.284  -2.195  1.00  0.00           H  
HETATM  135  H68 UNL     1      -5.165  -5.476  -5.077  1.00  0.00           H  
HETATM  136  H69 UNL     1      -3.625  -6.120  -4.441  1.00  0.00           H  
HETATM  137  H70 UNL     1      -5.936   2.296  -1.697  1.00  0.00           H  
HETATM  138  H71 UNL     1      -6.839   0.394  -2.015  1.00  0.00           H  
HETATM  139  H72 UNL     1      -4.710   2.755   0.573  1.00  0.00           H  
HETATM  140  H73 UNL     1      -7.410   2.813  -0.209  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4   73   74
CONECT    4    5   75   76
CONECT    5    6   77   78
CONECT    6    7    8   79
CONECT    7   80
CONECT    8    9    9   81
CONECT    9   10   82
CONECT   10   11   66   83
CONECT   11   12   12   13
CONECT   13   14   14   84
CONECT   14   15   85
CONECT   15   16   55   86
CONECT   16   17   87   88
CONECT   17   18   18   89
CONECT   18   19   90
CONECT   19   20   91   92
CONECT   20   21   93   94
CONECT   21   22   95   96
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   42   97
CONECT   26   27   98   99
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31  100  101
CONECT   31   32  102  103
CONECT   32   33  104  105
CONECT   33   34  106  107
CONECT   34   35  108  109
CONECT   35   36  110  111
CONECT   36   37  112  113
CONECT   37   38  114  115
CONECT   38   39   40  116
CONECT   39  117  118  119
CONECT   40   41  120  121
CONECT   41  122  123  124
CONECT   42   43  125  126
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  127
CONECT   47   48
CONECT   48   49   49   50   51
CONECT   50  128
CONECT   51   52
CONECT   52   53  129  130
CONECT   53   54   64  131
CONECT   54   55
CONECT   55   56  132
CONECT   56   57   62
CONECT   57   58   58  133
CONECT   58   59  134
CONECT   59   60   61   61
CONECT   60  135  136
CONECT   61   62
CONECT   62   63   63
CONECT   64   65   66  137
CONECT   65  138
CONECT   66   67  139
CONECT   67  140
END
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SMILES for HMDB0292771 (CDP-DG(a-13:0/PGJ2))

CCCCC[C@H](O)C=C[C@@H]1[C@H](O)[C@H](O)[C@H]2COP(O)(=O)OP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCC=CC[C@@H](C=CC1=O)[C@@H](O2)N1C=CC(N)=NC1=O
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INCHI for HMDB0292771 (CDP-DG(a-13:0/PGJ2))

InChI=1S/C45H73N3O17P2/c1-4-6-13-20-34(49)24-25-36-37(50)26-23-33-19-15-11-12-17-22-41(52)63-35(29-60-40(51)21-16-10-8-7-9-14-18-32(3)5-2)30-61-66(56,57)65-67(58,59)62-31-38(43(54)42(36)53)64-44(33)48-28-27-39(46)47-45(48)55/h11,15,23-28,32-36,38,42-44,49,53-54H,4-10,12-14,16-22,29-31H2,1-3H3,(H,56,57)(H,58,59)(H2,46,47,55)/b15-11-,25-24-,26-23?/t32?,33-,34-,35+,36-,38+,42-,43+,44+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(1R,9R,15Z,18S,22R,23S,24S,26R)-4,6,23,24-Tetrahydroxy-26-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-22-[(3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4,6-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methyldodecanoic acidGenerator
Chemical FormulaC45H73N3O17P2
Average Molecular Weight990.031
Monoisotopic Molecular Weight989.441521899
IUPAC Name[(1R,9R,15Z,18S,22R,23S,24S,26R)-26-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methyldodecanoate
Traditional Name[(1R,9R,15Z,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 10-methyldodecanoate
CAS Registry NumberNot Available
SMILES
CCCCC[C@H](O)C=C[C@@H]1[C@H](O)[C@H](O)[C@H]2COP(O)(=O)OP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCC=CC[C@@H](C=CC1=O)[C@@H](O2)N1C=CC(N)=NC1=O
InChI Identifier
InChI=1S/C45H73N3O17P2/c1-4-6-13-20-34(49)24-25-36-37(50)26-23-33-19-15-11-12-17-22-41(52)63-35(29-60-40(51)21-16-10-8-7-9-14-18-32(3)5-2)30-61-66(56,57)65-67(58,59)62-31-38(43(54)42(36)53)64-44(33)48-28-27-39(46)47-45(48)55/h11,15,23-28,32-36,38,42-44,49,53-54H,4-10,12-14,16-22,29-31H2,1-3H3,(H,56,57)(H,58,59)(H2,46,47,55)/b15-11-,25-24-,26-23?/t32?,33-,34-,35+,36-,38+,42-,43+,44+/m0/s1
InChI KeyQZWXPSWTLXAWOV-GSOQLZKXSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.24ALOGPS
logP5.84ChemAxon
logS-4.1ALOGPS
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 Count20ChemAxon
Refractivity248.49 m³·mol⁻¹ChemAxon
Polarizability103.98 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]+297.6132859911
AllCCS[M+H-H2O]+297.91932859911
AllCCS[M+Na]+297.18732859911
AllCCS[M+NH4]+297.28632859911
AllCCS[M-H]-293.35432859911
AllCCS[M+Na-2H]-300.15632859911
AllCCS[M+HCOO]-307.57932859911
DeepCCS[M+H]+286.3630932474
DeepCCS[M-H]-284.46430932474
DeepCCS[M-2H]-318.3230932474
DeepCCS[M+Na]+292.33930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(a-13:0/PGJ2) 10V, Positive-QTOFsplash10-03kc-3300000039-96d168b3f686ed5996472021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(a-13:0/PGJ2) 20V, Positive-QTOFsplash10-05fr-9100000055-3d69f36efbdf4842401f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(a-13:0/PGJ2) 40V, Positive-QTOFsplash10-0a4i-9700001200-c7d85d3de84be35da7562021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(a-13:0/PGJ2) 10V, Negative-QTOFsplash10-00dr-0000000029-ccf17384653cc407ff162021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(a-13:0/PGJ2) 20V, Negative-QTOFsplash10-03k9-2410000149-27fc156bbf164175585f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(a-13:0/PGJ2) 40V, Negative-QTOFsplash10-08i3-3900000804-46bf6328378e6b363ab42021-10-21Wishart 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 ]