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Showing metabocard for CDP-DG(PGE2/a-15:0) (HMDB0292868)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-17 10:27:59 UTC
Update Date2022-11-30 20:08:19 UTC
HMDB IDHMDB0292868
Secondary Accession NumbersNone
Metabolite Identification
Common NameCDP-DG(PGE2/a-15:0)
DescriptionCDP-DG(PGE2/a-15:0) 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(PGE2/a-15:0), in particular, consists of one chain of one Prostaglandin E2 at the C-1 position and one chain of 12-methyltetradecanoyl 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 HMDB0292868 (CDP-DG(PGE2/a-15:0))


  Mrv1652309172112282D          

 70 72  0  0  1  0            999 V2000
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M  END
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3D MOL for HMDB0292868 (CDP-DG(PGE2/a-15:0))

HMDB0292868
     RDKit          3D
CDP-DG(PGE2/a-15:0)
149151  0  0  0  0  0  0  0  0999 V2000
  -14.1708   -1.1484   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1620   -0.6065   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8522   -1.6796    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5836   -2.4165    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2852   -1.7555    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9006   -0.6900   -0.0170 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9347   -1.2884   -1.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7729   -0.6414    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7051    3.4449   -1.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0292868 (CDP-DG(PGE2/a-15:0))


  Mrv1652309172112282D          

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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 11 67  1  0  0  0  0
 67 68  1  6  0  0  0
 67 69  1  0  0  0  0
 40 69  1  0  0  0  0
 69 70  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0292868

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]2C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C47H79N3O18P2/c1-4-6-15-21-34(51)25-26-36-38(52)29-39(53)37-22-17-13-14-18-23-42(54)63-30-35(66-43(55)24-19-12-10-8-7-9-11-16-20-33(3)5-2)31-64-69(59,60)68-70(61,62)65-32-40(45(57)44(36)56)67-46(37)50-28-27-41(48)49-47(50)58/h13,17,25-28,33-38,40,44-46,51-52,56-57H,4-12,14-16,18-24,29-32H2,1-3H3,(H,59,60)(H,61,62)(H2,48,49,58)/b17-13-,26-25+/t33?,34-,35+,36-,37-,38+,40+,44-,45?,46+/m0/s1

> <INCHI_KEY>
MCNIYTWXFXEACZ-ZSENTHSJSA-N

> <FORMULA>
C47H79N3O18P2

> <MOLECULAR_WEIGHT>
1036.1

> <EXACT_MASS>
1035.483386712

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
108.99296616378342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
5.672187882665868

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.27189992394616

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8697147678387616

> <JCHEM_PKA_STRONGEST_BASIC>
0.30387946085584205

> <JCHEM_POLAR_SURFACE_AREA>
320.8

> <JCHEM_REFRACTIVITY>
257.96380000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0292868 (CDP-DG(PGE2/a-15:0))

HMDB0292868
     RDKit          3D
CDP-DG(PGE2/a-15:0)
149151  0  0  0  0  0  0  0  0999 V2000
  -14.1708   -1.1484   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1620   -0.6065   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8522   -1.6796    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5836   -2.4165    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2852   -1.7555    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9006   -0.6900   -0.0170 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9347   -1.2884   -1.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4441   -0.3307    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7729   -0.6414    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3174   -0.2633    1.3173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4966   -1.5376    1.3673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5383   -1.5398    2.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227   -1.9902    0.0396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7849   -3.3829    0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789   -1.3399   -0.5043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2074   -2.4198   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726   -3.4806   -0.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -3.2085   -0.6526 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6346   -2.8882    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215   -4.5498   -1.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -1.9137   -1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225   -1.7854   -1.7869 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.8265   -3.0744   -1.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -1.4087   -3.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -0.5115   -0.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525   -0.3854   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -0.3465    0.5720 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7510   -1.1352    0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -0.5959    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    0.6357    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189   -1.4868    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810   -1.0601   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8305    0.2820    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151    0.7027   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0886   -0.2217   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0542    0.3301   -1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2944   -0.5010   -2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0994   -0.6041   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5404    0.7344   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3085    0.7489    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5986    0.0359    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5846   -1.4397    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6554    0.6795    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9772   -0.0331    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -0.8688    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    0.0760    2.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    1.3950    2.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    1.8454    3.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.3970    1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    3.5278    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    3.7523    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    2.4867   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    1.7087    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    2.2559    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4636    1.3912    0.4220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7257    1.9737    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3847    2.6727    0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2232    1.7505    2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1681    0.6176    2.5049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4281    1.1695    2.8243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132    0.9743   -1.0009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3170    1.8369   -1.8522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5650    1.4612   -2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3820    2.2079   -3.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8992    3.4262   -3.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7091    4.2436   -4.3002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6784    3.7576   -3.0827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741    3.0230   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    3.4449   -1.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077   -0.2828   -1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4578   -0.5757   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9703   -2.2228   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1838   -1.0015   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2792   -0.3330    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6845    0.3563    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9970   -1.2899    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6833   -2.4465    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5837   -3.2751    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5990   -2.9425   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4242   -2.4972    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2547   -1.3365    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5237    0.1886    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2918   -2.0533   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9830    0.1962   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2691   -1.1727    2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0960    0.3418    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2295   -2.3326    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368   -2.4813    2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806   -1.9251   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6376   -3.8723    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288   -1.3442    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4839   -4.7983   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -1.1555   -3.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -1.2393   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    0.5666   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9222   -2.5388    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6231   -1.5131    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0851   -1.8365   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090   -1.0485   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179    1.0484   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 27 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 55 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 65 67  2  0
 67 68  1  0
 68 69  2  0
 61 70  1  0
 59 10  1  0
 68 62  1  0
 70 15  1  0
  1 71  1  0
  1 72  1  0
  1 73  1  0
  2 74  1  0
  2 75  1  0
  3 76  1  0
  3 77  1  0
  4 78  1  0
  4 79  1  0
  5 80  1  0
  5 81  1  0
  6 82  1  6
  7 83  1  0
  8 84  1  0
  9 85  1  0
 10 86  1  6
 11 87  1  1
 12 88  1  0
 13 89  1  6
 14 90  1  0
 15 91  1  1
 16 92  1  0
 16 93  1  0
 20 94  1  0
 24 95  1  0
 26 96  1  0
 26 97  1  0
 27 98  1  1
 31 99  1  0
 31100  1  0
 32101  1  0
 32102  1  0
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 36110  1  0
 37111  1  0
 37112  1  0
 38113  1  0
 38114  1  0
 39115  1  0
 39116  1  0
 40117  1  0
 40118  1  0
 41119  1  0
 42120  1  0
 42121  1  0
 42122  1  0
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 49130  1  0
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 50132  1  0
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 59143  1  1
 60144  1  0
 61145  1  6
 63146  1  0
 64147  1  0
 66148  1  0
 66149  1  0
M  END
Download

PDB for HMDB0292868 (CDP-DG(PGE2/a-15:0))

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      -8.505  -0.703   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -7.133   0.109   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -7.260   1.643   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -5.994   2.520   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.192   3.588   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -4.602   1.863   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.475   0.328   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.740  -0.549   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.336   2.740   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.018   4.168   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.177   5.745   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.773   7.214   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.483   8.771   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -3.385   9.932   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -4.923  10.575   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.638  11.575   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.871  10.443   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -0.273  10.414   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -0.985  11.929   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.702  11.862   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.222   9.848   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.484   8.893   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.388   7.580   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.008   6.115   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.191   4.544   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.081   2.982   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.516   2.172   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.735   1.456   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.156  -0.005   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.123  -1.203   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.626  -1.680   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.854  -1.165   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.828   0.052   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.228   1.590   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.832   2.300   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.516   1.623   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.355   3.308   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.653   4.843   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.759   3.782   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.087   6.290   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.959   7.581   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.582   9.008   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.589  10.576   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.130  12.149   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.022  11.515   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.287  12.598   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.874  12.714   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.094  13.704   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.532  13.154   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.125   7.718   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.695   7.167   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.812   6.059   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.228   7.606   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.760   6.978   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.843   8.119   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.148   7.190   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.240   8.324   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.407   7.234   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.660   8.188   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.878   7.174   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      18.221   8.015   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.583   7.211   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      20.972   8.001   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      21.318   9.529   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      22.380   7.167   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      23.810   7.947   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -2.720   6.294   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -1.463   5.443   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -1.321   6.921   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -2.606   7.987   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    6   10   34                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   67                                                  
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   50                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    9   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   69                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   23   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65                                                            
CONECT   67   11   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   40   70                                                  
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END
Download

3D PDB for HMDB0292868 (CDP-DG(PGE2/a-15:0))

COMPND    HMDB0292868
HETATM    1  C1  UNL     1     -14.171  -1.148  -1.446  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.162  -0.607  -0.018  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.852  -1.680   0.942  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.584  -2.416   0.815  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.285  -1.756   0.955  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.901  -0.690  -0.017  1.00  0.00           C  
HETATM    7  O1  UNL     1     -10.935  -1.288  -1.308  1.00  0.00           O  
HETATM    8  C7  UNL     1      -9.444  -0.331   0.137  1.00  0.00           C  
HETATM    9  C8  UNL     1      -8.773  -0.641   1.207  1.00  0.00           C  
HETATM   10  C9  UNL     1      -7.317  -0.263   1.317  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.497  -1.538   1.367  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.538  -1.540   2.378  1.00  0.00           O  
HETATM   13  C11 UNL     1      -6.023  -1.990   0.040  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.785  -3.383   0.162  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.779  -1.340  -0.504  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.207  -2.420  -1.470  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.673  -3.481  -0.781  1.00  0.00           O  
HETATM   18  P1  UNL     1      -1.992  -3.208  -0.653  1.00  0.00           P  
HETATM   19  O5  UNL     1      -1.635  -2.888   0.774  1.00  0.00           O  
HETATM   20  O6  UNL     1      -1.122  -4.550  -1.152  1.00  0.00           O  
HETATM   21  O7  UNL     1      -1.539  -1.914  -1.667  1.00  0.00           O  
HETATM   22  P2  UNL     1       0.122  -1.785  -1.787  1.00  0.00           P  
HETATM   23  O8  UNL     1       0.827  -3.074  -1.427  1.00  0.00           O  
HETATM   24  O9  UNL     1       0.573  -1.409  -3.388  1.00  0.00           O  
HETATM   25  O10 UNL     1       0.674  -0.511  -0.815  1.00  0.00           O  
HETATM   26  C14 UNL     1       2.052  -0.385  -0.871  1.00  0.00           C  
HETATM   27  C15 UNL     1       2.578  -0.346   0.572  1.00  0.00           C  
HETATM   28  O11 UNL     1       3.751  -1.135   0.555  1.00  0.00           O  
HETATM   29  C16 UNL     1       5.038  -0.596   0.751  1.00  0.00           C  
HETATM   30  O12 UNL     1       5.061   0.636   0.945  1.00  0.00           O  
HETATM   31  C17 UNL     1       6.219  -1.487   0.713  1.00  0.00           C  
HETATM   32  C18 UNL     1       7.281  -1.060  -0.242  1.00  0.00           C  
HETATM   33  C19 UNL     1       7.830   0.282   0.082  1.00  0.00           C  
HETATM   34  C20 UNL     1       8.915   0.703  -0.900  1.00  0.00           C  
HETATM   35  C21 UNL     1      10.089  -0.222  -0.926  1.00  0.00           C  
HETATM   36  C22 UNL     1      11.054   0.330  -1.966  1.00  0.00           C  
HETATM   37  C23 UNL     1      12.294  -0.501  -2.110  1.00  0.00           C  
HETATM   38  C24 UNL     1      13.099  -0.604  -0.816  1.00  0.00           C  
HETATM   39  C25 UNL     1      13.540   0.734  -0.337  1.00  0.00           C  
HETATM   40  C26 UNL     1      14.308   0.749   0.925  1.00  0.00           C  
HETATM   41  C27 UNL     1      15.599   0.036   1.015  1.00  0.00           C  
HETATM   42  C28 UNL     1      15.585  -1.440   0.816  1.00  0.00           C  
HETATM   43  C29 UNL     1      16.655   0.679   0.101  1.00  0.00           C  
HETATM   44  C30 UNL     1      17.977  -0.033   0.178  1.00  0.00           C  
HETATM   45  C31 UNL     1       1.519  -0.869   1.481  1.00  0.00           C  
HETATM   46  O13 UNL     1       0.816   0.076   2.216  1.00  0.00           O  
HETATM   47  C32 UNL     1       1.063   1.395   2.416  1.00  0.00           C  
HETATM   48  O14 UNL     1       1.306   1.845   3.590  1.00  0.00           O  
HETATM   49  C33 UNL     1       1.072   2.397   1.329  1.00  0.00           C  
HETATM   50  C34 UNL     1       0.081   3.528   1.618  1.00  0.00           C  
HETATM   51  C35 UNL     1      -0.834   3.752   0.426  1.00  0.00           C  
HETATM   52  C36 UNL     1      -1.104   2.487  -0.260  1.00  0.00           C  
HETATM   53  C37 UNL     1      -2.072   1.709   0.161  1.00  0.00           C  
HETATM   54  C38 UNL     1      -3.274   2.256   0.798  1.00  0.00           C  
HETATM   55  C39 UNL     1      -4.464   1.391   0.422  1.00  0.00           C  
HETATM   56  C40 UNL     1      -5.726   1.974   0.958  1.00  0.00           C  
HETATM   57  O15 UNL     1      -6.385   2.673   0.220  1.00  0.00           O  
HETATM   58  C41 UNL     1      -6.223   1.751   2.339  1.00  0.00           C  
HETATM   59  C42 UNL     1      -7.168   0.618   2.505  1.00  0.00           C  
HETATM   60  O16 UNL     1      -8.428   1.170   2.824  1.00  0.00           O  
HETATM   61  C43 UNL     1      -4.513   0.974  -1.001  1.00  0.00           C  
HETATM   62  N1  UNL     1      -5.317   1.837  -1.852  1.00  0.00           N  
HETATM   63  C44 UNL     1      -6.565   1.461  -2.231  1.00  0.00           C  
HETATM   64  C45 UNL     1      -7.382   2.208  -3.026  1.00  0.00           C  
HETATM   65  C46 UNL     1      -6.899   3.426  -3.472  1.00  0.00           C  
HETATM   66  N2  UNL     1      -7.709   4.244  -4.300  1.00  0.00           N  
HETATM   67  N3  UNL     1      -5.678   3.758  -3.083  1.00  0.00           N  
HETATM   68  C47 UNL     1      -4.874   3.023  -2.300  1.00  0.00           C  
HETATM   69  O17 UNL     1      -3.705   3.445  -1.988  1.00  0.00           O  
HETATM   70  O18 UNL     1      -4.908  -0.283  -1.276  1.00  0.00           O  
HETATM   71  H1  UNL     1     -13.458  -0.576  -2.070  1.00  0.00           H  
HETATM   72  H2  UNL     1     -13.970  -2.223  -1.475  1.00  0.00           H  
HETATM   73  H3  UNL     1     -15.184  -1.001  -1.922  1.00  0.00           H  
HETATM   74  H4  UNL     1     -15.279  -0.333   0.211  1.00  0.00           H  
HETATM   75  H5  UNL     1     -13.685   0.356   0.075  1.00  0.00           H  
HETATM   76  H6  UNL     1     -13.997  -1.290   2.012  1.00  0.00           H  
HETATM   77  H7  UNL     1     -14.683  -2.446   0.843  1.00  0.00           H  
HETATM   78  H8  UNL     1     -12.584  -3.275   1.576  1.00  0.00           H  
HETATM   79  H9  UNL     1     -12.599  -2.942  -0.193  1.00  0.00           H  
HETATM   80  H10 UNL     1     -10.424  -2.497   1.000  1.00  0.00           H  
HETATM   81  H11 UNL     1     -11.255  -1.337   2.026  1.00  0.00           H  
HETATM   82  H12 UNL     1     -11.524   0.189   0.045  1.00  0.00           H  
HETATM   83  H13 UNL     1     -10.292  -2.053  -1.296  1.00  0.00           H  
HETATM   84  H14 UNL     1      -8.983   0.196  -0.675  1.00  0.00           H  
HETATM   85  H15 UNL     1      -9.269  -1.173   2.013  1.00  0.00           H  
HETATM   86  H16 UNL     1      -7.096   0.342   0.427  1.00  0.00           H  
HETATM   87  H17 UNL     1      -7.230  -2.333   1.722  1.00  0.00           H  
HETATM   88  H18 UNL     1      -5.237  -2.481   2.462  1.00  0.00           H  
HETATM   89  H19 UNL     1      -6.881  -1.925  -0.662  1.00  0.00           H  
HETATM   90  H20 UNL     1      -6.638  -3.872   0.309  1.00  0.00           H  
HETATM   91  H21 UNL     1      -4.029  -1.344   0.309  1.00  0.00           H  
HETATM   92  H22 UNL     1      -5.017  -2.732  -2.170  1.00  0.00           H  
HETATM   93  H23 UNL     1      -3.417  -1.972  -2.101  1.00  0.00           H  
HETATM   94  H24 UNL     1      -0.484  -4.798  -0.440  1.00  0.00           H  
HETATM   95  H25 UNL     1      -0.265  -1.156  -3.886  1.00  0.00           H  
HETATM   96  H26 UNL     1       2.484  -1.239  -1.414  1.00  0.00           H  
HETATM   97  H27 UNL     1       2.312   0.567  -1.379  1.00  0.00           H  
HETATM   98  H28 UNL     1       2.880   0.683   0.776  1.00  0.00           H  
HETATM   99  H29 UNL     1       5.922  -2.539   0.462  1.00  0.00           H  
HETATM  100  H30 UNL     1       6.623  -1.513   1.760  1.00  0.00           H  
HETATM  101  H31 UNL     1       8.085  -1.837  -0.218  1.00  0.00           H  
HETATM  102  H32 UNL     1       6.809  -1.048  -1.271  1.00  0.00           H  
HETATM  103  H33 UNL     1       7.018   1.048  -0.046  1.00  0.00           H  
HETATM  104  H34 UNL     1       8.188   0.334   1.122  1.00  0.00           H  
HETATM  105  H35 UNL     1       9.258   1.715  -0.654  1.00  0.00           H  
HETATM  106  H36 UNL     1       8.475   0.754  -1.925  1.00  0.00           H  
HETATM  107  H37 UNL     1      10.587  -0.216   0.073  1.00  0.00           H  
HETATM  108  H38 UNL     1       9.793  -1.247  -1.145  1.00  0.00           H  
HETATM  109  H39 UNL     1      11.268   1.371  -1.716  1.00  0.00           H  
HETATM  110  H40 UNL     1      10.500   0.238  -2.939  1.00  0.00           H  
HETATM  111  H41 UNL     1      12.938  -0.043  -2.863  1.00  0.00           H  
HETATM  112  H42 UNL     1      11.990  -1.540  -2.408  1.00  0.00           H  
HETATM  113  H43 UNL     1      14.031  -1.153  -1.144  1.00  0.00           H  
HETATM  114  H44 UNL     1      12.583  -1.200  -0.062  1.00  0.00           H  
HETATM  115  H45 UNL     1      12.604   1.370  -0.224  1.00  0.00           H  
HETATM  116  H46 UNL     1      14.130   1.277  -1.132  1.00  0.00           H  
HETATM  117  H47 UNL     1      14.479   1.812   1.290  1.00  0.00           H  
HETATM  118  H48 UNL     1      13.658   0.326   1.759  1.00  0.00           H  
HETATM  119  H49 UNL     1      15.997   0.236   2.063  1.00  0.00           H  
HETATM  120  H50 UNL     1      16.002  -1.782  -0.168  1.00  0.00           H  
HETATM  121  H51 UNL     1      14.604  -1.897   0.972  1.00  0.00           H  
HETATM  122  H52 UNL     1      16.231  -1.895   1.640  1.00  0.00           H  
HETATM  123  H53 UNL     1      16.823   1.737   0.436  1.00  0.00           H  
HETATM  124  H54 UNL     1      16.275   0.706  -0.929  1.00  0.00           H  
HETATM  125  H55 UNL     1      18.124  -0.563   1.123  1.00  0.00           H  
HETATM  126  H56 UNL     1      18.114  -0.747  -0.677  1.00  0.00           H  
HETATM  127  H57 UNL     1      18.806   0.714   0.066  1.00  0.00           H  
HETATM  128  H58 UNL     1       0.805  -1.549   0.958  1.00  0.00           H  
HETATM  129  H59 UNL     1       2.027  -1.547   2.230  1.00  0.00           H  
HETATM  130  H60 UNL     1       0.886   1.965   0.327  1.00  0.00           H  
HETATM  131  H61 UNL     1       2.079   2.901   1.236  1.00  0.00           H  
HETATM  132  H62 UNL     1      -0.531   3.187   2.488  1.00  0.00           H  
HETATM  133  H63 UNL     1       0.597   4.490   1.829  1.00  0.00           H  
HETATM  134  H64 UNL     1      -0.221   4.381  -0.288  1.00  0.00           H  
HETATM  135  H65 UNL     1      -1.701   4.362   0.670  1.00  0.00           H  
HETATM  136  H66 UNL     1      -0.525   2.148  -1.130  1.00  0.00           H  
HETATM  137  H67 UNL     1      -2.024   0.618   0.056  1.00  0.00           H  
HETATM  138  H68 UNL     1      -3.446   3.330   0.684  1.00  0.00           H  
HETATM  139  H69 UNL     1      -3.114   2.125   1.915  1.00  0.00           H  
HETATM  140  H70 UNL     1      -4.299   0.488   1.106  1.00  0.00           H  
HETATM  141  H71 UNL     1      -5.299   1.503   2.943  1.00  0.00           H  
HETATM  142  H72 UNL     1      -6.613   2.676   2.807  1.00  0.00           H  
HETATM  143  H73 UNL     1      -6.894  -0.019   3.384  1.00  0.00           H  
HETATM  144  H74 UNL     1      -8.568   1.899   2.162  1.00  0.00           H  
HETATM  145  H75 UNL     1      -3.457   1.082  -1.401  1.00  0.00           H  
HETATM  146  H76 UNL     1      -6.972   0.505  -1.909  1.00  0.00           H  
HETATM  147  H77 UNL     1      -8.386   1.866  -3.307  1.00  0.00           H  
HETATM  148  H78 UNL     1      -8.366   3.836  -4.970  1.00  0.00           H  
HETATM  149  H79 UNL     1      -7.629   5.268  -4.221  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3   74   75
CONECT    3    4   76   77
CONECT    4    5   78   79
CONECT    5    6   80   81
CONECT    6    7    8   82
CONECT    7   83
CONECT    8    9    9   84
CONECT    9   10   85
CONECT   10   11   59   86
CONECT   11   12   13   87
CONECT   12   88
CONECT   13   14   15   89
CONECT   14   90
CONECT   15   16   70   91
CONECT   16   17   92   93
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   94
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   95
CONECT   25   26
CONECT   26   27   96   97
CONECT   27   28   45   98
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   99  100
CONECT   32   33  101  102
CONECT   33   34  103  104
CONECT   34   35  105  106
CONECT   35   36  107  108
CONECT   36   37  109  110
CONECT   37   38  111  112
CONECT   38   39  113  114
CONECT   39   40  115  116
CONECT   40   41  117  118
CONECT   41   42   43  119
CONECT   42  120  121  122
CONECT   43   44  123  124
CONECT   44  125  126  127
CONECT   45   46  128  129
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50  130  131
CONECT   50   51  132  133
CONECT   51   52  134  135
CONECT   52   53   53  136
CONECT   53   54  137
CONECT   54   55  138  139
CONECT   55   56   61  140
CONECT   56   57   57   58
CONECT   58   59  141  142
CONECT   59   60  143
CONECT   60  144
CONECT   61   62   70  145
CONECT   62   63   68
CONECT   63   64   64  146
CONECT   64   65  147
CONECT   65   66   67   67
CONECT   66  148  149
CONECT   67   68
CONECT   68   69   69
END
Download

SMILES for HMDB0292868 (CDP-DG(PGE2/a-15:0))

CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]2C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC(C)CC
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INCHI for HMDB0292868 (CDP-DG(PGE2/a-15:0))

InChI=1S/C47H79N3O18P2/c1-4-6-15-21-34(51)25-26-36-38(52)29-39(53)37-22-17-13-14-18-23-42(54)63-30-35(66-43(55)24-19-12-10-8-7-9-11-16-20-33(3)5-2)31-64-69(59,60)68-70(61,62)65-32-40(45(57)44(36)56)67-46(37)50-28-27-41(48)49-47(50)58/h13,17,25-28,33-38,40,44-46,51-52,56-57H,4-12,14-16,18-24,29-32H2,1-3H3,(H,59,60)(H,61,62)(H2,48,49,58)/b17-13-,26-25+/t33?,34-,35+,36-,37-,38+,40+,44-,45?,46+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1R,9R,16E,19R,22R,23S,24S,27R)-4,6,22,24,25-Pentahydroxy-27-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-23-[(3S)-3-hydroxyoct-1-en-1-yl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4,6-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl 12-methyltetradecanoic acidGenerator
Chemical FormulaC47H79N3O18P2
Average Molecular Weight1036.1
Monoisotopic Molecular Weight1035.483386712
IUPAC Name(1R,9R,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl 12-methyltetradecanoate
Traditional Name(1R,9R,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl 12-methyltetradecanoate
CAS Registry NumberNot Available
SMILES
CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]2C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C47H79N3O18P2/c1-4-6-15-21-34(51)25-26-36-38(52)29-39(53)37-22-17-13-14-18-23-42(54)63-30-35(66-43(55)24-19-12-10-8-7-9-11-16-20-33(3)5-2)31-64-69(59,60)68-70(61,62)65-32-40(45(57)44(36)56)67-46(37)50-28-27-41(48)49-47(50)58/h13,17,25-28,33-38,40,44-46,51-52,56-57H,4-12,14-16,18-24,29-32H2,1-3H3,(H,59,60)(H,61,62)(H2,48,49,58)/b17-13-,26-25+/t33?,34-,35+,36-,37-,38+,40+,44-,45?,46+/m0/s1
InChI KeyMCNIYTWXFXEACZ-ZSENTHSJSA-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
logP3.1ALOGPS
logP5.67ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)0.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area320.8 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity257.96 m³·mol⁻¹ChemAxon
Polarizability108.99 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]+304.13232859911
AllCCS[M+H-H2O]+304.54932859911
AllCCS[M+Na]+303.58232859911
AllCCS[M+NH4]+303.7132859911
AllCCS[M-H]-302.33732859911
AllCCS[M+Na-2H]-309.03432859911
AllCCS[M+HCOO]-316.32432859911
DeepCCS[M+H]+266.9130932474
DeepCCS[M-H]-265.25630932474
DeepCCS[M-2H]-300.17630932474
DeepCCS[M+Na]+273.40330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(PGE2/a-15:0) 10V, Positive-QTOFsplash10-0hg9-9300000002-9b9fcde3c86ed12c79b72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(PGE2/a-15:0) 20V, Positive-QTOFsplash10-0a4i-9100000003-0166365ee0e4e15bedea2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(PGE2/a-15:0) 40V, Positive-QTOFsplash10-0a4l-9400001400-5f45f957403a5cb702762021-10-21Wishart 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 ]