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Showing metabocard for CDP-DG(i-18:0/PGJ2) (HMDB0293914)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-17 18:03:59 UTC
Update Date2022-11-30 20:08:47 UTC
HMDB IDHMDB0293914
Secondary Accession NumbersNone
Metabolite Identification
Common NameCDP-DG(i-18:0/PGJ2)
DescriptionCDP-DG(i-18:0/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(i-18:0/PGJ2), in particular, consists of one chain of one 16-methylheptadecanoyl 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0293914 (CDP-DG(i-18:0/PGJ2))


  Mrv1652309172120042D          

 72 74  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0293914 (CDP-DG(i-18:0/PGJ2))

HMDB0293914
     RDKit          3D
CDP-DG(i-18:0/PGJ2)
155157  0  0  0  0  0  0  0  0999 V2000
  -15.6675    3.1170   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7861    3.6733   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3205    3.6588   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8674    2.2611   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4251    2.2644   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5868    2.8249   -1.6945 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7872    1.9834   -2.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2864    2.1918   -2.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0293914 (CDP-DG(i-18:0/PGJ2))


  Mrv1652309172120042D          

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 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 23 45  1  0  0  0  0
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 48 49  1  0  0  0  0
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 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
  9 54  1  0  0  0  0
 54 55  1  6  0  0  0
 55 56  2  0  0  0  0
 56 57  1  4  0  0  0
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 57 59  1  0  0  0  0
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 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
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 65 66  1  0  0  0  0
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 11 69  1  0  0  0  0
 69 70  1  1  0  0  0
 69 71  1  0  0  0  0
 59 71  1  0  0  0  0
 71 72  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0293914

> <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)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCC=CC[C@@H](C=CC1=O)[C@@H](O2)N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H83N3O17P2/c1-4-5-18-25-39(54)29-30-41-42(55)31-28-38-24-20-16-17-22-27-46(57)68-40(34-65-45(56)26-21-15-13-11-9-7-6-8-10-12-14-19-23-37(2)3)35-66-71(61,62)70-72(63,64)67-36-43(48(59)47(41)58)69-49(38)53-33-32-44(51)52-50(53)60/h16,20,28-33,37-41,43,47-49,54,58-59H,4-15,17-19,21-27,34-36H2,1-3H3,(H,61,62)(H,63,64)(H2,51,52,60)/b20-16-,30-29-,31-28?/t38-,39-,40+,41-,43+,47-,48+,49+/m0/s1

> <INCHI_KEY>
KUUQEBBOVRKSGA-PGYAOHLRSA-N

> <FORMULA>
C50H83N3O17P2

> <MOLECULAR_WEIGHT>
1060.166

> <EXACT_MASS>
1059.519772221

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
114.9256429177075

> <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 16-methylheptadecanoate

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
8.0668689445584

> <ALOGPS_LOGS>
-4.71

> <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>
271.4986

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-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 16-methylheptadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0293914 (CDP-DG(i-18:0/PGJ2))

HMDB0293914
     RDKit          3D
CDP-DG(i-18:0/PGJ2)
155157  0  0  0  0  0  0  0  0999 V2000
  -15.6675    3.1170   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7861    3.6733   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3205    3.6588   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8674    2.2611   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4251    2.2644   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5868    2.8249   -1.6945 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7872    1.9834   -2.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1377    2.7442   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2864    2.1918   -2.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8265    2.0280   -1.9979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2531    2.6702   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1759    3.3574   -1.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7024    2.6533    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0888    1.6925    1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918    0.4557    1.7173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8995    0.5080    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113    1.1976    2.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023    1.4091    2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    0.5217    2.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    0.8467    2.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015    1.7347    1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    1.7004    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    2.5040    0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    0.8333   -0.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -0.3527   -0.3544 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0802   -0.2674   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -1.4172   -0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -1.4653   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748   -0.5263   -2.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -2.6310   -1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -2.2318   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9525   -3.3803   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9734   -3.0619    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249   -1.8479    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -1.5857    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6895   -0.3919    1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5169   -0.5096    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4415   -1.6798    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3133   -1.7852   -0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4945   -0.9668   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5759    0.4906   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6274    1.0060    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6534    2.5249    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8300    3.1144   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7133    4.6339   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1540    2.7355    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -1.5877   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260   -2.1424   -1.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -3.0704   -2.5086 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4751   -3.6469   -3.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -4.3407   -1.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589   -2.1122   -2.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869   -3.0108   -2.5066 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.4576   -4.0457   -1.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810   -3.7631   -3.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -1.9624   -1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1308   -2.5570   -1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052   -1.6144   -1.0785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2374   -1.1947    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0033   -0.7608    1.0638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3937   -1.7909    1.9795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4714   -1.5713    2.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9441   -2.4844    3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2962   -3.6959    3.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7305   -4.6809    4.7298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2150   -3.8955    3.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7832   -2.9803    2.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735   -3.1831    1.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4238   -0.4358   -1.9447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6835    0.0400   -1.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3688    0.6088   -2.0340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5831    0.3609   -3.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9371    2.0664   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5810    3.7322   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0832    3.1272    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9598    3.0537   -2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0606    4.7174   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7711    4.1084   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2169    4.3004   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4894    1.8169   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9548    1.6006   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2658    2.9055    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1097    1.2185   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7921    3.8751   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5738    2.2563   -3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8448    3.1630   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7209    1.8000   -3.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3987    2.5240   -2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7252    3.6656    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0985    1.8101    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5983    0.2994    2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5287   -0.5406    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4826    1.0063    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498    1.5131    3.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034    2.2721    3.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    0.5460    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -0.5600    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -0.0563    2.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    1.3846    3.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    2.7778    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    1.4025    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -0.4234    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -0.1374   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    0.5919   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527   -3.5273   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462   -2.8769   -2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5898   -1.3599   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977   -1.9077    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -3.6785   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6078   -3.9325    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4300   -2.5140    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3439   -0.1666    2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    0.5201    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7673   -0.7465   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9578    0.4266   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   -1.6266    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8016   -2.6130    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6260    0.6460    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5907    4.8471    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6457    5.1175   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3401    1.6477    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9416    3.1698   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2679    3.1978    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -1.3146   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -2.3665    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -4.7660   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461   -3.2713   -4.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1072   -3.5551   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833   -2.5657   -2.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9388   -2.1288   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9744   -0.4092    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0234   -0.6276    2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8014   -2.3083    4.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9795   -5.6201    4.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7959   -4.4539    5.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5672   -0.8625   -2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2874   -0.7132   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6398    0.3850   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1015    1.1942   -3.4169 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
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
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 28 30  1  0
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 31 32  1  0
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 34 35  1  0
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 44 46  1  0
 25 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 52  1  0
 52 53  1  0
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 53 55  1  0
 53 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
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 60 61  1  0
 61 62  1  0
 62 63  2  0
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 64 66  2  0
 66 67  1  0
 67 68  2  0
 58 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 71 10  1  0
 60 15  1  0
 67 61  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  6
  7 85  1  0
  8 86  1  0
  9 87  1  0
 10 88  1  6
 13 89  1  0
 14 90  1  0
 15 91  1  1
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 18 95  1  0
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 20 98  1  0
 20 99  1  0
 21100  1  0
 21101  1  0
 25102  1  1
 26103  1  0
 26104  1  0
 30105  1  0
 30106  1  0
 31107  1  0
 31108  1  0
 32109  1  0
 32110  1  0
 33111  1  0
 33112  1  0
 34113  1  0
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 36118  1  0
 37119  1  0
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 47140  1  0
 47141  1  0
 51142  1  0
 55143  1  0
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 58146  1  1
 60147  1  6
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 63149  1  0
 65150  1  0
 65151  1  0
 69152  1  6
 70153  1  0
 71154  1  1
 72155  1  0
M  END
Download

PDB for HMDB0293914 (CDP-DG(i-18:0/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      -5.721  -4.688   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.618  -3.527   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.206  -2.104   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.267  -0.883   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.693  -0.136   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -2.740  -1.085   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.153  -2.509   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.091  -3.730   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.802   0.135   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.840   1.349   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.090   2.950   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.620   3.316   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.071   5.148   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -1.414   6.585   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -3.072   6.972   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.194   8.154   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.001   7.331   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       1.578   7.230   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       1.918   8.918   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.779   8.681   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.087   6.689   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.387   5.771   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.975   4.294   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.450   5.273   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.242   6.998   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.580   7.973   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.897   9.563   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.047   7.371   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.423   8.101   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.445   6.910   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.714   7.815   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.854   6.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.056   7.752   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.298   6.808   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.523   7.782   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.849   6.937   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.165   7.799   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.592   7.125   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.967   7.888   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.479   7.428   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.981   7.904   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.291   6.998   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.649   7.791   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.418   5.419   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.020   3.101   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.943   1.814   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.600   1.743   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.557   0.350   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.689  -0.972   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.365  -1.868   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.804  -2.252   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.219  -2.141   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.646  -1.833   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.349  -0.563   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.966   0.317   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.231   1.246   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.333   2.815   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.425   1.776   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.095   3.695   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.456   4.472   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.382   5.656   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.319   7.320   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       5.826   6.397   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       4.725   9.086   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.196  10.743   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.654  12.299   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.114  13.814   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.061  14.938   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -2.031   4.149   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -3.503   5.229   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -0.345   4.355   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -0.317   5.932   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   54                                                  
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   45                                                  
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                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   23   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53    9   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   71                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   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   59   72                                                  
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END
Download

3D PDB for HMDB0293914 (CDP-DG(i-18:0/PGJ2))

COMPND    HMDB0293914
HETATM    1  C1  UNL     1     -15.668   3.117  -0.622  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.786   3.673  -1.730  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.320   3.659  -1.307  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.867   2.261  -1.003  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.425   2.264  -0.575  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.587   2.825  -1.695  1.00  0.00           C  
HETATM    7  O1  UNL     1     -10.787   1.983  -2.813  1.00  0.00           O  
HETATM    8  C7  UNL     1      -9.138   2.744  -1.352  1.00  0.00           C  
HETATM    9  C8  UNL     1      -8.286   2.192  -2.177  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.826   2.028  -1.998  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.253   2.670  -0.808  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.176   3.357  -1.018  1.00  0.00           O  
HETATM   13  C11 UNL     1      -6.702   2.653   0.549  1.00  0.00           C  
HETATM   14  C12 UNL     1      -7.089   1.692   1.328  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.392   0.456   1.717  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.899   0.508   1.642  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.311   1.198   2.846  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.002   1.409   2.885  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.033   0.522   2.195  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.647   0.847   2.639  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.102   1.735   1.704  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.441   1.700   0.314  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.380   2.504   0.059  1.00  0.00           O  
HETATM   24  O4  UNL     1       0.059   0.833  -0.648  1.00  0.00           O  
HETATM   25  C21 UNL     1       0.774  -0.353  -0.354  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.080  -0.267  -1.117  1.00  0.00           C  
HETATM   27  O5  UNL     1       2.885  -1.417  -0.900  1.00  0.00           O  
HETATM   28  C23 UNL     1       4.104  -1.465  -1.535  1.00  0.00           C  
HETATM   29  O6  UNL     1       4.475  -0.526  -2.271  1.00  0.00           O  
HETATM   30  C24 UNL     1       4.995  -2.631  -1.355  1.00  0.00           C  
HETATM   31  C25 UNL     1       6.004  -2.232  -0.275  1.00  0.00           C  
HETATM   32  C26 UNL     1       6.952  -3.380  -0.044  1.00  0.00           C  
HETATM   33  C27 UNL     1       7.973  -3.062   1.016  1.00  0.00           C  
HETATM   34  C28 UNL     1       8.825  -1.848   0.643  1.00  0.00           C  
HETATM   35  C29 UNL     1       9.815  -1.586   1.734  1.00  0.00           C  
HETATM   36  C30 UNL     1      10.689  -0.392   1.458  1.00  0.00           C  
HETATM   37  C31 UNL     1      11.517  -0.510   0.205  1.00  0.00           C  
HETATM   38  C32 UNL     1      12.441  -1.680   0.234  1.00  0.00           C  
HETATM   39  C33 UNL     1      13.313  -1.785  -0.942  1.00  0.00           C  
HETATM   40  C34 UNL     1      14.495  -0.967  -1.176  1.00  0.00           C  
HETATM   41  C35 UNL     1      14.576   0.491  -1.055  1.00  0.00           C  
HETATM   42  C36 UNL     1      14.627   1.006   0.348  1.00  0.00           C  
HETATM   43  C37 UNL     1      14.653   2.525   0.378  1.00  0.00           C  
HETATM   44  C38 UNL     1      15.830   3.114  -0.329  1.00  0.00           C  
HETATM   45  C39 UNL     1      15.713   4.634  -0.209  1.00  0.00           C  
HETATM   46  C40 UNL     1      17.154   2.736   0.263  1.00  0.00           C  
HETATM   47  C41 UNL     1       0.028  -1.588  -0.746  1.00  0.00           C  
HETATM   48  O7  UNL     1       0.426  -2.142  -1.942  1.00  0.00           O  
HETATM   49  P1  UNL     1      -0.892  -3.070  -2.509  1.00  0.00           P  
HETATM   50  O8  UNL     1      -0.475  -3.647  -3.838  1.00  0.00           O  
HETATM   51  O9  UNL     1      -1.164  -4.341  -1.422  1.00  0.00           O  
HETATM   52  O10 UNL     1      -2.259  -2.112  -2.697  1.00  0.00           O  
HETATM   53  P2  UNL     1      -3.687  -3.011  -2.507  1.00  0.00           P  
HETATM   54  O11 UNL     1      -3.458  -4.046  -1.406  1.00  0.00           O  
HETATM   55  O12 UNL     1      -4.081  -3.763  -3.958  1.00  0.00           O  
HETATM   56  O13 UNL     1      -4.872  -1.962  -1.967  1.00  0.00           O  
HETATM   57  C42 UNL     1      -6.131  -2.557  -1.882  1.00  0.00           C  
HETATM   58  C43 UNL     1      -7.005  -1.614  -1.079  1.00  0.00           C  
HETATM   59  O14 UNL     1      -6.237  -1.195   0.010  1.00  0.00           O  
HETATM   60  C44 UNL     1      -7.003  -0.761   1.064  1.00  0.00           C  
HETATM   61  N1  UNL     1      -7.394  -1.791   1.979  1.00  0.00           N  
HETATM   62  C45 UNL     1      -8.471  -1.571   2.772  1.00  0.00           C  
HETATM   63  C46 UNL     1      -8.944  -2.484   3.685  1.00  0.00           C  
HETATM   64  C47 UNL     1      -8.296  -3.696   3.813  1.00  0.00           C  
HETATM   65  N2  UNL     1      -8.731  -4.681   4.730  1.00  0.00           N  
HETATM   66  N3  UNL     1      -7.215  -3.895   3.007  1.00  0.00           N  
HETATM   67  C48 UNL     1      -6.783  -2.980   2.127  1.00  0.00           C  
HETATM   68  O15 UNL     1      -5.773  -3.183   1.383  1.00  0.00           O  
HETATM   69  C49 UNL     1      -7.424  -0.436  -1.945  1.00  0.00           C  
HETATM   70  O16 UNL     1      -8.683   0.040  -1.583  1.00  0.00           O  
HETATM   71  C50 UNL     1      -6.369   0.609  -2.034  1.00  0.00           C  
HETATM   72  O17 UNL     1      -5.583   0.361  -3.188  1.00  0.00           O  
HETATM   73  H1  UNL     1     -15.937   2.066  -0.848  1.00  0.00           H  
HETATM   74  H2  UNL     1     -16.581   3.732  -0.565  1.00  0.00           H  
HETATM   75  H3  UNL     1     -15.083   3.127   0.327  1.00  0.00           H  
HETATM   76  H4  UNL     1     -14.960   3.054  -2.624  1.00  0.00           H  
HETATM   77  H5  UNL     1     -15.061   4.717  -1.994  1.00  0.00           H  
HETATM   78  H6  UNL     1     -12.771   4.108  -2.151  1.00  0.00           H  
HETATM   79  H7  UNL     1     -13.217   4.300  -0.412  1.00  0.00           H  
HETATM   80  H8  UNL     1     -13.489   1.817  -0.194  1.00  0.00           H  
HETATM   81  H9  UNL     1     -12.955   1.601  -1.897  1.00  0.00           H  
HETATM   82  H10 UNL     1     -11.266   2.905   0.318  1.00  0.00           H  
HETATM   83  H11 UNL     1     -11.110   1.219  -0.390  1.00  0.00           H  
HETATM   84  H12 UNL     1     -10.792   3.875  -1.932  1.00  0.00           H  
HETATM   85  H13 UNL     1     -11.574   2.256  -3.327  1.00  0.00           H  
HETATM   86  H14 UNL     1      -8.845   3.163  -0.412  1.00  0.00           H  
HETATM   87  H15 UNL     1      -8.721   1.800  -3.125  1.00  0.00           H  
HETATM   88  H16 UNL     1      -6.399   2.524  -2.929  1.00  0.00           H  
HETATM   89  H17 UNL     1      -6.725   3.666   1.022  1.00  0.00           H  
HETATM   90  H18 UNL     1      -8.099   1.810   1.780  1.00  0.00           H  
HETATM   91  H19 UNL     1      -6.598   0.299   2.825  1.00  0.00           H  
HETATM   92  H20 UNL     1      -4.529  -0.541   1.692  1.00  0.00           H  
HETATM   93  H21 UNL     1      -4.483   1.006   0.773  1.00  0.00           H  
HETATM   94  H22 UNL     1      -4.950   1.513   3.665  1.00  0.00           H  
HETATM   95  H23 UNL     1      -2.603   2.272   3.448  1.00  0.00           H  
HETATM   96  H24 UNL     1      -2.156   0.546   1.091  1.00  0.00           H  
HETATM   97  H25 UNL     1      -2.208  -0.560   2.472  1.00  0.00           H  
HETATM   98  H26 UNL     1      -0.039  -0.056   2.864  1.00  0.00           H  
HETATM   99  H27 UNL     1      -0.724   1.385   3.629  1.00  0.00           H  
HETATM  100  H28 UNL     1       0.133   2.778   2.073  1.00  0.00           H  
HETATM  101  H29 UNL     1       1.159   1.402   1.638  1.00  0.00           H  
HETATM  102  H30 UNL     1       1.017  -0.423   0.733  1.00  0.00           H  
HETATM  103  H31 UNL     1       1.880  -0.137  -2.198  1.00  0.00           H  
HETATM  104  H32 UNL     1       2.681   0.592  -0.719  1.00  0.00           H  
HETATM  105  H33 UNL     1       4.453  -3.527  -0.977  1.00  0.00           H  
HETATM  106  H34 UNL     1       5.546  -2.877  -2.288  1.00  0.00           H  
HETATM  107  H35 UNL     1       6.590  -1.360  -0.655  1.00  0.00           H  
HETATM  108  H36 UNL     1       5.498  -1.908   0.641  1.00  0.00           H  
HETATM  109  H37 UNL     1       7.459  -3.679  -0.965  1.00  0.00           H  
HETATM  110  H38 UNL     1       6.373  -4.257   0.335  1.00  0.00           H  
HETATM  111  H39 UNL     1       7.410  -2.774   1.945  1.00  0.00           H  
HETATM  112  H40 UNL     1       8.608  -3.932   1.195  1.00  0.00           H  
HETATM  113  H41 UNL     1       9.316  -2.091  -0.313  1.00  0.00           H  
HETATM  114  H42 UNL     1       8.167  -0.955   0.557  1.00  0.00           H  
HETATM  115  H43 UNL     1       9.312  -1.393   2.709  1.00  0.00           H  
HETATM  116  H44 UNL     1      10.430  -2.514   1.875  1.00  0.00           H  
HETATM  117  H45 UNL     1      11.344  -0.167   2.321  1.00  0.00           H  
HETATM  118  H46 UNL     1      10.050   0.520   1.339  1.00  0.00           H  
HETATM  119  H47 UNL     1      10.767  -0.747  -0.652  1.00  0.00           H  
HETATM  120  H48 UNL     1      11.958   0.427  -0.065  1.00  0.00           H  
HETATM  121  H49 UNL     1      13.102  -1.627   1.155  1.00  0.00           H  
HETATM  122  H50 UNL     1      11.802  -2.613   0.353  1.00  0.00           H  
HETATM  123  H51 UNL     1      12.634  -1.747  -1.898  1.00  0.00           H  
HETATM  124  H52 UNL     1      13.641  -2.904  -0.995  1.00  0.00           H  
HETATM  125  H53 UNL     1      14.855  -1.242  -2.252  1.00  0.00           H  
HETATM  126  H54 UNL     1      15.326  -1.426  -0.505  1.00  0.00           H  
HETATM  127  H55 UNL     1      15.486   0.863  -1.613  1.00  0.00           H  
HETATM  128  H56 UNL     1      13.722   1.007  -1.577  1.00  0.00           H  
HETATM  129  H57 UNL     1      13.879   0.634   0.993  1.00  0.00           H  
HETATM  130  H58 UNL     1      15.626   0.646   0.799  1.00  0.00           H  
HETATM  131  H59 UNL     1      13.741   2.872  -0.153  1.00  0.00           H  
HETATM  132  H60 UNL     1      14.659   2.837   1.426  1.00  0.00           H  
HETATM  133  H61 UNL     1      15.825   2.860  -1.418  1.00  0.00           H  
HETATM  134  H62 UNL     1      15.591   4.847   0.871  1.00  0.00           H  
HETATM  135  H63 UNL     1      14.826   4.942  -0.786  1.00  0.00           H  
HETATM  136  H64 UNL     1      16.646   5.118  -0.576  1.00  0.00           H  
HETATM  137  H65 UNL     1      17.340   1.648   0.292  1.00  0.00           H  
HETATM  138  H66 UNL     1      17.942   3.170  -0.376  1.00  0.00           H  
HETATM  139  H67 UNL     1      17.268   3.198   1.271  1.00  0.00           H  
HETATM  140  H68 UNL     1      -1.048  -1.315  -0.831  1.00  0.00           H  
HETATM  141  H69 UNL     1       0.061  -2.366   0.071  1.00  0.00           H  
HETATM  142  H70 UNL     1      -0.310  -4.766  -1.202  1.00  0.00           H  
HETATM  143  H71 UNL     1      -3.646  -3.271  -4.702  1.00  0.00           H  
HETATM  144  H72 UNL     1      -6.107  -3.555  -1.435  1.00  0.00           H  
HETATM  145  H73 UNL     1      -6.583  -2.566  -2.916  1.00  0.00           H  
HETATM  146  H74 UNL     1      -7.939  -2.129  -0.772  1.00  0.00           H  
HETATM  147  H75 UNL     1      -7.974  -0.409   0.592  1.00  0.00           H  
HETATM  148  H76 UNL     1      -9.023  -0.628   2.712  1.00  0.00           H  
HETATM  149  H77 UNL     1      -9.801  -2.308   4.314  1.00  0.00           H  
HETATM  150  H78 UNL     1      -8.980  -5.620   4.392  1.00  0.00           H  
HETATM  151  H79 UNL     1      -8.796  -4.454   5.731  1.00  0.00           H  
HETATM  152  H80 UNL     1      -7.567  -0.862  -2.970  1.00  0.00           H  
HETATM  153  H81 UNL     1      -9.287  -0.713  -1.471  1.00  0.00           H  
HETATM  154  H82 UNL     1      -5.640   0.385  -1.199  1.00  0.00           H  
HETATM  155  H83 UNL     1      -5.102   1.194  -3.417  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    8   84
CONECT    7   85
CONECT    8    9    9   86
CONECT    9   10   87
CONECT   10   11   71   88
CONECT   11   12   12   13
CONECT   13   14   14   89
CONECT   14   15   90
CONECT   15   16   60   91
CONECT   16   17   92   93
CONECT   17   18   18   94
CONECT   18   19   95
CONECT   19   20   96   97
CONECT   20   21   98   99
CONECT   21   22  100  101
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   47  102
CONECT   26   27  103  104
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31  105  106
CONECT   31   32  107  108
CONECT   32   33  109  110
CONECT   33   34  111  112
CONECT   34   35  113  114
CONECT   35   36  115  116
CONECT   36   37  117  118
CONECT   37   38  119  120
CONECT   38   39  121  122
CONECT   39   40  123  124
CONECT   40   41  125  126
CONECT   41   42  127  128
CONECT   42   43  129  130
CONECT   43   44  131  132
CONECT   44   45   46  133
CONECT   45  134  135  136
CONECT   46  137  138  139
CONECT   47   48  140  141
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   51  142
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   55  143
CONECT   56   57
CONECT   57   58  144  145
CONECT   58   59   69  146
CONECT   59   60
CONECT   60   61  147
CONECT   61   62   67
CONECT   62   63   63  148
CONECT   63   64  149
CONECT   64   65   66   66
CONECT   65  150  151
CONECT   66   67
CONECT   67   68   68
CONECT   69   70   71  152
CONECT   70  153
CONECT   71   72  154
CONECT   72  155
END
Download

SMILES for HMDB0293914 (CDP-DG(i-18:0/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)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCC=CC[C@@H](C=CC1=O)[C@@H](O2)N1C=CC(N)=NC1=O
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INCHI for HMDB0293914 (CDP-DG(i-18:0/PGJ2))

InChI=1S/C50H83N3O17P2/c1-4-5-18-25-39(54)29-30-41-42(55)31-28-38-24-20-16-17-22-27-46(57)68-40(34-65-45(56)26-21-15-13-11-9-7-6-8-10-12-14-19-23-37(2)3)35-66-71(61,62)70-72(63,64)67-36-43(48(59)47(41)58)69-49(38)53-33-32-44(51)52-50(53)60/h16,20,28-33,37-41,43,47-49,54,58-59H,4-15,17-19,21-27,34-36H2,1-3H3,(H,61,62)(H,63,64)(H2,51,52,60)/b20-16-,30-29-,31-28?/t38-,39-,40+,41-,43+,47-,48+,49+/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 16-methylheptadecanoic acidGenerator
Chemical FormulaC50H83N3O17P2
Average Molecular Weight1060.166
Monoisotopic Molecular Weight1059.519772221
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 16-methylheptadecanoate
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 16-methylheptadecanoate
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)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCC=CC[C@@H](C=CC1=O)[C@@H](O2)N1C=CC(N)=NC1=O
InChI Identifier
InChI=1S/C50H83N3O17P2/c1-4-5-18-25-39(54)29-30-41-42(55)31-28-38-24-20-16-17-22-27-46(57)68-40(34-65-45(56)26-21-15-13-11-9-7-6-8-10-12-14-19-23-37(2)3)35-66-71(61,62)70-72(63,64)67-36-43(48(59)47(41)58)69-49(38)53-33-32-44(51)52-50(53)60/h16,20,28-33,37-41,43,47-49,54,58-59H,4-15,17-19,21-27,34-36H2,1-3H3,(H,61,62)(H,63,64)(H2,51,52,60)/b20-16-,30-29-,31-28?/t38-,39-,40+,41-,43+,47-,48+,49+/m0/s1
InChI KeyKUUQEBBOVRKSGA-PGYAOHLRSA-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
logP4.51ALOGPS
logP8.07ChemAxon
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 Count25ChemAxon
Refractivity271.5 m³·mol⁻¹ChemAxon
Polarizability114.93 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]+310.90432859911
AllCCS[M+H-H2O]+311.35932859911
AllCCS[M+Na]+310.31232859911
AllCCS[M+NH4]+310.44932859911
AllCCS[M-H]-299.70832859911
AllCCS[M+Na-2H]-306.30132859911
AllCCS[M+HCOO]-313.45532859911
DeepCCS[M+H]+312.44630932474
DeepCCS[M-H]-310.55130932474
DeepCCS[M-2H]-344.09430932474
DeepCCS[M+Na]+318.22530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-18:0/PGJ2) 10V, Positive-QTOFsplash10-03dl-9200000002-57a87588fced1affc9692021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-18:0/PGJ2) 20V, Positive-QTOFsplash10-0abc-9100000002-5334cc79d732e3edf85b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-18:0/PGJ2) 40V, Positive-QTOFsplash10-0a4i-9700001200-c981625a1b0385c409152021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-18:0/PGJ2) 10V, Negative-QTOFsplash10-052f-9000000002-e5f671fdd2e97e33523d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-18:0/PGJ2) 20V, Negative-QTOFsplash10-06rx-9320000104-34805b39e92effa1c9652021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-18:0/PGJ2) 40V, Negative-QTOFsplash10-096u-7440000903-d96fa23939af4ed3f2642021-10-21Wishart 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 ]