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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-16 03:42:10 UTC

Update Date

2022-03-07 03:17:52 UTC

HMDB ID

HMDB0062298

Secondary Accession Numbers

HMDB62298

Metabolite Identification

Common Name

15-deoxy-PGD2

Description

15-deoxy-PGD2 is classified as a member of the Prostaglandins and related compounds. Prostaglandins and related compounds are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. 15-deoxy-PGD2 is considered to be practically insoluble (in water) and acidic. 15-deoxy-PGD2 is an eicosanoid lipid molecule

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303161704422D          

 31 31  0  0  1  0            999 V2000
   -4.6053    0.8553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338    0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469   -0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -0.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753   -1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4884   -1.8627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7020   -1.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877   -3.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -1.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -3.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1559   -3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3274   -3.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7079   -2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2954   -1.6912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1193   -1.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6310   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 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
 12 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
M  END

HMDB0062298
     RDKit          3D
15-deoxy-PGD2
 54 54  0  0  0  0  0  0  0  0999 V2000
    6.7921    0.4074   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434    1.8582   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489    2.3094   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    2.0965    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    0.6984    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    0.0450   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071   -0.4472    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -1.0667   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -1.5929   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -2.2388   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -2.0446   -3.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -3.1318   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -2.9511    0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5351   -2.9624    0.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -1.6304    0.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7213   -0.5148    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -0.4806   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -0.5334   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -0.6350    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962    0.4436    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    1.8321    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622    2.4251   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    2.5582   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3636    2.8589   -1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720   -0.1952   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7279    0.1298   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0569    0.1969    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0377    2.1730   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0914    2.4444    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    1.8016   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    3.4282   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    2.5882    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    2.6210    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    0.1365    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150    0.7121    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.0038   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.3650    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -1.1087   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -4.1723   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -2.9164   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -3.7496    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724   -3.4975    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -1.6130    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    0.4490    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -0.5188    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -0.4001   -1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981   -0.4972   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411   -1.6001    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -0.7937    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2326    0.1813    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5589    0.4569    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917    2.4955    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613    1.9728    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2058    2.3410   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 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
 15  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  1
 14 42  1  0
 15 43  1  1
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END


  Mrv1652303161704422D          

 31 31  0  0  1  0            999 V2000
   -4.6053    0.8553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338    0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469   -0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -0.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753   -1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4884   -1.8627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7020   -1.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877   -3.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -1.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -3.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1559   -3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3274   -3.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7079   -2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2954   -1.6912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1193   -1.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6310   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 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
 12 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0062298

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCC(O)=O)=C(/[H])C[C@]1([H])\C(=C(\[H])/C(/[H])=C(\[H])CCCCC)C(=O)C[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+/t17-,19+/m1/s1

> <INCHI_KEY>
QUGBPWLPAUHDTI-PLGLXCLHSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.14606874090387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(2E)-oct-2-en-1-ylidene]-3-oxocyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.306468904666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.659609171074866

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3798476521691985

> <JCHEM_PKA_STRONGEST_BASIC>
-2.945009605094473

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
98.79549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-deoxy-delta-12,14-PGD2

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062298
     RDKit          3D
15-deoxy-PGD2
 54 54  0  0  0  0  0  0  0  0999 V2000
    6.7921    0.4074   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434    1.8582   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489    2.3094   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    2.0965    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    0.6984    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    0.0450   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071   -0.4472    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -1.0667   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -1.5929   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -2.2388   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -2.0446   -3.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -3.1318   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -2.9511    0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5351   -2.9624    0.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -1.6304    0.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7213   -0.5148    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -0.4806   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -0.5334   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -0.6350    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962    0.4436    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    1.8321    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622    2.4251   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    2.5582   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3636    2.8589   -1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720   -0.1952   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7279    0.1298   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0569    0.1969    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0377    2.1730   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0914    2.4444    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    1.8016   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    3.4282   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    2.5882    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    2.6210    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    0.1365    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150    0.7121    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.0038   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.3650    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -1.1087   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -4.1723   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -2.9164   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -3.7496    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724   -3.4975    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -1.6130    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    0.4490    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -0.5188    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -0.4001   -1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981   -0.4972   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411   -1.6001    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -0.7937    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2326    0.1813    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5589    0.4569    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917    2.4955    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613    1.9728    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2058    2.3410   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 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
 15  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  1
 14 42  1  0
 15 43  1  1
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 16-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-17         0                                  
HETATM    1  H   UNK     0      -8.597   1.596   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -8.276   0.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.812  -0.386   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.667   0.645   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.203   0.169   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.058   1.199   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.594   0.723   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.378   2.706   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.421  -0.940   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0     -10.885  -0.464   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      -9.101  -2.447   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.245  -3.477   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0     -10.644  -1.990   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0     -10.084  -5.009   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.750  -5.779   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -8.750  -7.319   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      -7.417  -5.009   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      -7.417  -3.469   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      -6.083  -5.779   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -6.083  -7.319   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      -4.749  -5.009   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.416  -5.779   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.082  -5.009   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.748  -5.779   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.585  -5.009   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.491  -5.635   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -11.811  -7.141   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -12.521  -4.491   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.751  -3.157   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0     -13.289  -3.076   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0     -12.378  -1.750   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   29                                             
CONECT   13   12                                                            
CONECT   14   12   15   26                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   14   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   12   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

COMPND    HMDB0062298
HETATM    1  C1  UNL     1       6.792   0.407  -0.430  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.543   1.858  -0.606  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.149   2.309  -0.639  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.305   2.097   0.554  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.994   0.698   0.920  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.219   0.045  -0.184  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.007  -0.447   0.032  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.310  -1.067  -1.077  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.108  -1.593  -1.002  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.698  -2.239  -2.026  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.533  -2.045  -3.270  1.00  0.00           O  
HETATM   12  C11 UNL     1      -1.710  -3.132  -1.387  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.414  -2.951   0.100  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.535  -2.962   0.889  1.00  0.00           O  
HETATM   15  C13 UNL     1      -0.713  -1.630   0.233  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.721  -0.515   0.288  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.696  -0.481  -0.790  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.003  -0.533  -0.658  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.725  -0.635   0.606  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.696   0.444   0.920  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.198   1.832   1.041  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.562   2.425  -0.135  1.00  0.00           C  
HETATM   23  O3  UNL     1      -3.322   2.558  -0.243  1.00  0.00           O  
HETATM   24  O4  UNL     1      -5.364   2.859  -1.176  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.972  -0.195  -0.808  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.728   0.130  -1.058  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.057   0.197   0.630  1.00  0.00           H  
HETATM   28  H4  UNL     1       7.038   2.173  -1.576  1.00  0.00           H  
HETATM   29  H5  UNL     1       7.091   2.444   0.207  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.666   1.802  -1.547  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.159   3.428  -0.884  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.783   2.588   1.455  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.315   2.621   0.414  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.858   0.136   1.228  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.315   0.712   1.831  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.675  -0.004  -1.151  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.600  -0.365   1.012  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.795  -1.109  -2.040  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.395  -4.172  -1.655  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.739  -2.916  -1.657  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.699  -3.750   0.441  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.472  -3.497   1.705  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.077  -1.613   1.144  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.136   0.449   0.235  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.124  -0.519   1.319  1.00  0.00           H  
HETATM   46  H22 UNL     1      -2.297  -0.400  -1.810  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.598  -0.497  -1.590  1.00  0.00           H  
HETATM   48  H24 UNL     1      -5.341  -1.600   0.620  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.061  -0.794   1.506  1.00  0.00           H  
HETATM   50  H26 UNL     1      -6.233   0.181   1.886  1.00  0.00           H  
HETATM   51  H27 UNL     1      -6.559   0.457   0.176  1.00  0.00           H  
HETATM   52  H28 UNL     1      -6.092   2.496   1.273  1.00  0.00           H  
HETATM   53  H29 UNL     1      -4.561   1.973   1.971  1.00  0.00           H  
HETATM   54  H30 UNL     1      -6.206   2.341  -1.379  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7    7   36
CONECT    7    8   37
CONECT    8    9    9   38
CONECT    9   10   15
CONECT   10   11   11   12
CONECT   12   13   39   40
CONECT   13   14   15   41
CONECT   14   42
CONECT   15   16   43
CONECT   16   17   44   45
CONECT   17   18   18   46
CONECT   18   19   47
CONECT   19   20   48   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23   23   24
CONECT   24   54
END

HMDB0062298
     RDKit          3D
15-deoxy-PGD2
 54 54  0  0  0  0  0  0  0  0999 V2000
    6.7921    0.4074   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434    1.8582   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489    2.3094   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    2.0965    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    0.6984    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    0.0450   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071   -0.4472    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -1.0667   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -1.5929   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -2.2388   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -2.0446   -3.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -3.1318   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -2.9511    0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5351   -2.9624    0.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -1.6304    0.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7213   -0.5148    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -0.4806   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -0.5334   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -0.6350    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962    0.4436    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    1.8321    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622    2.4251   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    2.5582   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3636    2.8589   -1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720   -0.1952   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7279    0.1298   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0569    0.1969    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0377    2.1730   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0914    2.4444    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    1.8016   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    3.4282   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    2.5882    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    2.6210    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    0.1365    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150    0.7121    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.0038   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.3650    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -1.1087   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -4.1723   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -2.9164   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -3.7496    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724   -3.4975    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -1.6130    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    0.4490    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -0.5188    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -0.4001   -1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981   -0.4972   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411   -1.6001    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -0.7937    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2326    0.1813    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5589    0.4569    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917    2.4955    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613    1.9728    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2058    2.3410   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 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
 15  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  1
 14 42  1  0
 15 43  1  1
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
15-Deoxy-δ-12,14-PGD2	Generator

Chemical Formula

C₂₀H₃₀O₄

Average Molecular Weight

334.456

Monoisotopic Molecular Weight

334.214409446

IUPAC Name

(5Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(2E)-oct-2-en-1-ylidene]-3-oxocyclopentyl]hept-5-enoic acid

Traditional Name

15-deoxy-delta-12,14-PGD2

CAS Registry Number

Not Available

SMILES

[H]\C(CCCC(O)=O)=C(/[H])C[C@]1([H])\C(=C(\[H])/C(/[H])=C(\[H])CCCCC)C(=O)C[C@]1([H])O

InChI Identifier

InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+/t17-,19+/m1/s1

InChI Key

QUGBPWLPAUHDTI-PLGLXCLHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Long-chain fatty acid
Hydroxy fatty acid
Cyclopentanol
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Ketone
Cyclic ketone
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Prostaglandins (LMFA03010051 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.026 g/l	ALOGPS
LogP	4.34	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.34	ALOGPS
logP	4.31	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.38	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	98.8 m³·mol⁻¹	ChemAxon
Polarizability	39.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	186.938	30932474
DeepCCS	[M-H]-	184.822	30932474
DeepCCS	[M-2H]-	218.226	30932474
DeepCCS	[M+Na]+	192.678	30932474
AllCCS	[M+H]+	188.3	32859911
AllCCS	[M+H-H2O]+	185.5	32859911
AllCCS	[M+NH4]+	190.9	32859911
AllCCS	[M+Na]+	191.6	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	189.4	32859911
AllCCS	[M+HCOO]-	191.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
15-deoxy-PGD2	[H]\C(CCCC(O)=O)=C(/[H])C[C@]1([H])\C(=C(\[H])/C(/[H])=C(\[H])CCCCC)C(=O)C[C@]1([H])O	4298.8	Standard polar	33892256
15-deoxy-PGD2	[H]\C(CCCC(O)=O)=C(/[H])C[C@]1([H])\C(=C(\[H])/C(/[H])=C(\[H])CCCCC)C(=O)C[C@]1([H])O	2538.3	Standard non polar	33892256
15-deoxy-PGD2	[H]\C(CCCC(O)=O)=C(/[H])C[C@]1([H])\C(=C(\[H])/C(/[H])=C(\[H])CCCCC)C(=O)C[C@]1([H])O	2754.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
15-deoxy-PGD2,1TMS,isomer #1	CCCCC/C=C/C=C1/C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2825.5	Semi standard non polar	33892256
15-deoxy-PGD2,1TMS,isomer #2	CCCCC/C=C/C=C1/C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	2787.6	Semi standard non polar	33892256
15-deoxy-PGD2,1TMS,isomer #3	CCCCC/C=C/C=C1/C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O	2839.4	Semi standard non polar	33892256
15-deoxy-PGD2,2TMS,isomer #1	CCCCC/C=C/C=C1/C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2761.0	Semi standard non polar	33892256
15-deoxy-PGD2,2TMS,isomer #2	CCCCC/C=C/C=C1/C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2794.9	Semi standard non polar	33892256
15-deoxy-PGD2,2TMS,isomer #3	CCCCC/C=C/C=C1/C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	2837.7	Semi standard non polar	33892256
15-deoxy-PGD2,3TMS,isomer #1	CCCCC/C=C/C=C1/C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2803.2	Semi standard non polar	33892256
15-deoxy-PGD2,3TMS,isomer #1	CCCCC/C=C/C=C1/C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2719.2	Standard non polar	33892256
15-deoxy-PGD2,3TMS,isomer #1	CCCCC/C=C/C=C1/C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2946.4	Standard polar	33892256
15-deoxy-PGD2,1TBDMS,isomer #1	CCCCC/C=C/C=C1/C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3055.3	Semi standard non polar	33892256
15-deoxy-PGD2,1TBDMS,isomer #2	CCCCC/C=C/C=C1/C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	3004.2	Semi standard non polar	33892256
15-deoxy-PGD2,1TBDMS,isomer #3	CCCCC/C=C/C=C1/C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O	3063.3	Semi standard non polar	33892256
15-deoxy-PGD2,2TBDMS,isomer #1	CCCCC/C=C/C=C1/C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3231.9	Semi standard non polar	33892256
15-deoxy-PGD2,2TBDMS,isomer #2	CCCCC/C=C/C=C1/C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3277.5	Semi standard non polar	33892256
15-deoxy-PGD2,2TBDMS,isomer #3	CCCCC/C=C/C=C1/C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	3298.0	Semi standard non polar	33892256
15-deoxy-PGD2,3TBDMS,isomer #1	CCCCC/C=C/C=C1/C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3509.5	Semi standard non polar	33892256
15-deoxy-PGD2,3TBDMS,isomer #1	CCCCC/C=C/C=C1/C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3180.4	Standard non polar	33892256
15-deoxy-PGD2,3TBDMS,isomer #1	CCCCC/C=C/C=C1/C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3119.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 15-deoxy-PGD2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-5392000000-4b6d6783c35d21aa4119	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-deoxy-PGD2 GC-MS (2 TMS) - 70eV, Positive	splash10-020r-9215500000-448c1d365df3538f4f2e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-deoxy-PGD2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-deoxy-PGD2 10V, Positive-QTOF	splash10-014j-0169000000-5b00b6cbc44313cdba8d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-deoxy-PGD2 20V, Positive-QTOF	splash10-0avs-2292000000-340f34894155eb581e4c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-deoxy-PGD2 40V, Positive-QTOF	splash10-014l-9200000000-f22e3057dec8bacd839d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-deoxy-PGD2 10V, Negative-QTOF	splash10-001i-0019000000-97f54b4757fa318089eb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-deoxy-PGD2 20V, Negative-QTOF	splash10-0159-1189000000-b133b2e2c83df300f262	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-deoxy-PGD2 40V, Negative-QTOF	splash10-0a4i-9530000000-6c2dca65789786c482f2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-deoxy-PGD2 10V, Positive-QTOF	splash10-014s-1189000000-f3e8af4a0b533d3cf42e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-deoxy-PGD2 20V, Positive-QTOF	splash10-0kwe-5491000000-c90457972951001b4f5b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-deoxy-PGD2 40V, Positive-QTOF	splash10-069u-9200000000-958da6ddee9f2f0db508	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-deoxy-PGD2 10V, Negative-QTOF	splash10-00lr-0009000000-32e689b3c409c1aa30f6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-deoxy-PGD2 20V, Negative-QTOF	splash10-001i-1197000000-f6bb24aed82db67345c0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-deoxy-PGD2 40V, Negative-QTOF	splash10-02td-9362000000-10d999e1a59eb408c19d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283052

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

CE5304

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 15-deoxy-PGD2 (HMDB0062298)

MOL for HMDB0062298 (15-deoxy-PGD2)

3D MOL for HMDB0062298 (15-deoxy-PGD2)

3D SDF for HMDB0062298 (15-deoxy-PGD2)

3D-SDF for HMDB0062298 (15-deoxy-PGD2)

PDB for HMDB0062298 (15-deoxy-PGD2)

3D PDB for HMDB0062298 (15-deoxy-PGD2)

SMILES for HMDB0062298 (15-deoxy-PGD2)

INCHI for HMDB0062298 (15-deoxy-PGD2)

Structure for HMDB0062298 (15-deoxy-PGD2)

3D Structure for HMDB0062298 (15-deoxy-PGD2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra