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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2013-05-01 17:29:44 UTC

Update Date

2021-09-14 14:57:15 UTC

HMDB ID

HMDB0060042

Secondary Accession Numbers

HMDB60042

Metabolite Identification

Common Name

13,14-Dihydro-15-keto-PGD2

Description

13,14-dihydro-15-keto Prostaglandin D2 (13,14-dihydro-15-keto PGD2), (CAS 59894-07-4), is a metabolite of PGD2 which is formed through the 15-hydroxy PGDH pathway. 13,14-dihydro-15-keto PGD2 was recently identified as a selective agonist for the CRTH2/DP2 receptor. It also inhibits ion flux in a canine colonic mucosa preparation. In humans, 13,14-dihydro-15-keto PGD2 is further metabolized to give 11β-hydroxy compounds which have also undergone β-oxidation of one or both side chains. Virtually no 13,14-dihydro-15-keto PGD2 survives intact in the urine. (http://www.caymanchem.com)

Structure

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

HMDB0060042
     RDKit          3D
13,14-Dihydro-15-keto-PGD2
 57 57  0  0  0  0  0  0  0  0999 V2000
    6.0347    1.1135    1.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    1.9319    2.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    2.1849    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870    1.0453    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315    0.0240   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -1.0784   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797   -1.9581   -1.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -1.1057   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -1.1027   -1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -1.1235   -1.9724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8378   -1.1044   -3.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -0.1721   -4.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -2.4732   -3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -2.8440   -2.4556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1969   -2.0845   -2.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -2.3313   -1.3706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0348   -1.9184   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -1.2483    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -0.0328    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    0.8294    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488    1.1745    1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518    2.0648    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751    2.3778    2.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123    1.9333    3.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6756    3.1893    2.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    0.0939    2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230    1.0979    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382    1.6423    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    1.4960    3.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.9466    2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    2.9829    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    2.7420    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    1.4689   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    0.6101    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395   -0.4738    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    0.4174   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277   -0.2404    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -2.0013    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -0.2190   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -1.9950   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -0.2168   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -3.1907   -3.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -2.5045   -4.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -3.9291   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -1.1938   -2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -3.1441   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -2.9320    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -1.4542   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -1.8251    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    0.3730    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    1.8221    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272    0.3978   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    0.2251    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    1.6691    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    3.0295    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1476    1.6036    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9971    3.4105    1.2200 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  1
 13 42  1  0
 13 43  1  0
 14 44  1  1
 15 45  1  0
 16 46  1  1
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 25 57  1  0
M  END

13,14-dihydro-15-keto-PGD2
  Mrv0541 05011310292D          

 25 25  0  0  1  0            999 V2000
    2.3262   -4.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165   -3.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266   -4.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5667   -3.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967   -2.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769   -3.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570   -4.5055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0594   -3.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9573   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153   -2.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7532   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6511   -0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911   -0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    0.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4470    0.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7817   -4.3403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5287   -3.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258   -5.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8071   -5.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085   -5.9748    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060042

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)CC[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1

> <INCHI_KEY>
VSRXYLYXIXYEST-KZTWKYQFSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.4112225133985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,5S)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.6387851353333343

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.728854451401627

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355293595716542

> <JCHEM_PKA_STRONGEST_BASIC>
-2.914924199140696

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
97.44439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,14-dihydro-15-keto-PGD2

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060042
     RDKit          3D
13,14-Dihydro-15-keto-PGD2
 57 57  0  0  0  0  0  0  0  0999 V2000
    6.0347    1.1135    1.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    1.9319    2.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    2.1849    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870    1.0453    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315    0.0240   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -1.0784   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797   -1.9581   -1.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -1.1057   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -1.1027   -1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -1.1235   -1.9724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8378   -1.1044   -3.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -0.1721   -4.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -2.4732   -3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -2.8440   -2.4556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1969   -2.0845   -2.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -2.3313   -1.3706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0348   -1.9184   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -1.2483    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -0.0328    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    0.8294    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488    1.1745    1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518    2.0648    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751    2.3778    2.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123    1.9333    3.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6756    3.1893    2.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    0.0939    2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230    1.0979    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382    1.6423    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    1.4960    3.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.9466    2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    2.9829    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    2.7420    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    1.4689   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    0.6101    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395   -0.4738    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    0.4174   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277   -0.2404    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -2.0013    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -0.2190   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -1.9950   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -0.2168   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -3.1907   -3.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -2.5045   -4.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -3.9291   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -1.1938   -2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -3.1441   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -2.9320    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -1.4542   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -1.8251    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    0.3730    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    1.8221    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272    0.3978   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    0.2251    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    1.6691    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    3.0295    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1476    1.6036    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9971    3.4105    1.2200 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  1
 13 42  1  0
 13 43  1  0
 14 44  1  1
 15 45  1  0
 16 46  1  1
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 25 57  1  0
M  END

HEADER    PROTEIN                                 01-MAY-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 13,14-dihydro-15-keto-PGD2                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-13         0                                  
HETATM    1  C   UNK     0       4.342  -9.283   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.350  -8.119   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.863  -8.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.871  -7.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.383  -7.537   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.391  -6.373   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.887  -4.918   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.904  -6.664   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.408  -8.119   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.920  -8.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.044  -7.358   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.854  -5.830   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.082  -4.901   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.891  -3.373   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.473  -2.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.282  -1.245   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.863  -0.646   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.673   0.882   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.254   1.481   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.901   1.811   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.393  -8.102   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.787  -7.449   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.101  -9.614   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.573  -9.805   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.829 -11.153   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   11   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   10   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0060042
HETATM    1  C1  UNL     1       6.035   1.114   1.938  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.845   1.932   2.274  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.849   2.185   1.212  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.087   1.045   0.630  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.932   0.024  -0.016  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.143  -1.078  -0.653  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.780  -1.958  -1.250  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.667  -1.106  -0.568  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.036  -1.103  -1.924  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.440  -1.124  -1.972  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.838  -1.104  -3.403  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.801  -0.172  -4.156  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.293  -2.473  -3.725  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.025  -2.844  -2.456  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.197  -2.084  -2.421  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.103  -2.331  -1.371  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.035  -1.918  -0.214  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.339  -1.248   0.853  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.538  -0.033   1.284  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.571   0.829   0.671  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.549   1.174   1.788  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.652   2.065   1.259  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.575   2.378   2.371  1.00  0.00           C  
HETATM   24  O4  UNL     1      -5.412   1.933   3.549  1.00  0.00           O  
HETATM   25  O5  UNL     1      -6.676   3.189   2.151  1.00  0.00           O  
HETATM   26  H1  UNL     1       6.059   0.094   2.408  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.223   1.098   0.848  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.938   1.642   2.413  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.320   1.496   3.175  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.199   2.947   2.633  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.132   2.983   1.570  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.423   2.742   0.386  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.342   1.469  -0.125  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.455   0.610   1.453  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.539  -0.474   0.798  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.617   0.417  -0.766  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.328  -0.240   0.019  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.413  -2.001   0.033  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.390  -0.219  -2.494  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.434  -1.995  -2.468  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.915  -0.217  -1.523  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.451  -3.191  -3.847  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.955  -2.505  -4.616  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.217  -3.929  -2.378  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.008  -1.194  -2.860  1.00  0.00           H  
HETATM   46  H21 UNL     1      -0.439  -3.144  -1.088  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.376  -2.932   0.199  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.940  -1.454  -0.614  1.00  0.00           H  
HETATM   49  H24 UNL     1      -0.543  -1.825   1.375  1.00  0.00           H  
HETATM   50  H25 UNL     1      -0.920   0.373   2.132  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.104   1.822   0.359  1.00  0.00           H  
HETATM   52  H27 UNL     1      -3.027   0.398  -0.198  1.00  0.00           H  
HETATM   53  H28 UNL     1      -3.948   0.225   2.174  1.00  0.00           H  
HETATM   54  H29 UNL     1      -2.986   1.669   2.605  1.00  0.00           H  
HETATM   55  H30 UNL     1      -4.169   3.029   0.937  1.00  0.00           H  
HETATM   56  H31 UNL     1      -5.148   1.604   0.389  1.00  0.00           H  
HETATM   57  H32 UNL     1      -6.997   3.410   1.220  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7    7    8
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   16   41
CONECT   11   12   12   13
CONECT   13   14   42   43
CONECT   14   15   16   44
CONECT   15   45
CONECT   16   17   46
CONECT   17   18   47   48
CONECT   18   19   19   49
CONECT   19   20   50
CONECT   20   21   51   52
CONECT   21   22   53   54
CONECT   22   23   55   56
CONECT   23   24   24   25
CONECT   25   57
END

HMDB0060042
     RDKit          3D
13,14-Dihydro-15-keto-PGD2
 57 57  0  0  0  0  0  0  0  0999 V2000
    6.0347    1.1135    1.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    1.9319    2.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    2.1849    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870    1.0453    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315    0.0240   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -1.0784   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797   -1.9581   -1.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -1.1057   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -1.1027   -1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -1.1235   -1.9724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8378   -1.1044   -3.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -0.1721   -4.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -2.4732   -3.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -2.8440   -2.4556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1969   -2.0845   -2.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -2.3313   -1.3706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0348   -1.9184   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -1.2483    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -0.0328    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    0.8294    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488    1.1745    1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518    2.0648    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751    2.3778    2.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123    1.9333    3.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6756    3.1893    2.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    0.0939    2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230    1.0979    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382    1.6423    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    1.4960    3.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.9466    2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    2.9829    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    2.7420    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    1.4689   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    0.6101    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395   -0.4738    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    0.4174   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277   -0.2404    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -2.0013    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -0.2190   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -1.9950   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -0.2168   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -3.1907   -3.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -2.5045   -4.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -3.9291   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -1.1938   -2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -3.1441   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -2.9320    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -1.4542   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -1.8251    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    0.3730    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    1.8221    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272    0.3978   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    0.2251    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    1.6691    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    3.0295    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1476    1.6036    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9971    3.4105    1.2200 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  1
 13 42  1  0
 13 43  1  0
 14 44  1  1
 15 45  1  0
 16 46  1  1
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
13,14-Dihydro-15-ketoprostaglandin D2	HMDB
13,14-Dihydro-15-keto-prostaglandin D2	HMDB

Chemical Formula

C₂₀H₃₂O₅

Average Molecular Weight

352.4651

Monoisotopic Molecular Weight

352.224974134

IUPAC Name

(5Z)-7-[(1R,2R,5S)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

Traditional Name

13,14-dihydro-15-keto-PGD2

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)CC[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O

InChI Identifier

InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1

InChI Key

VSRXYLYXIXYEST-KZTWKYQFSA-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 D (CHEBI:72603 )
Prostaglandins (LMFA03010022 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 20671299)

Cellular substructure

Membrane (HMDB: HMDB0060042)

Process

Not Available

Role

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.072 g/L	ALOGPS
logP	3.52	ALOGPS
logP	3.64	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	97.44 m³·mol⁻¹	ChemAxon
Polarizability	40.41 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
DarkChem	[M+H]+	188.204	31661259
DarkChem	[M-H]-	186.146	31661259
DeepCCS	[M+H]+	204.24	30932474
DeepCCS	[M-H]-	201.756	30932474
DeepCCS	[M-2H]-	236.173	30932474
DeepCCS	[M+Na]+	212.056	30932474
AllCCS	[M+H]+	192.3	32859911
AllCCS	[M+H-H2O]+	189.6	32859911
AllCCS	[M+NH4]+	194.7	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	191.9	32859911
AllCCS	[M+Na-2H]-	193.2	32859911
AllCCS	[M+HCOO]-	194.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
13,14-Dihydro-15-keto-PGD2	CCCCCC(=O)CC[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O	4345.0	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2	CCCCCC(=O)CC[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O	2641.4	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2	CCCCCC(=O)CC[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O	2760.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
13,14-Dihydro-15-keto-PGD2,1TMS,isomer #1	CCCCCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2828.0	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,1TMS,isomer #2	CCCCCC(=O)CC[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	2780.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,1TMS,isomer #3	CCCCCC(=O)CCC1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O	2828.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,1TMS,isomer #4	CCCCCC(=CC[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2902.2	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,1TMS,isomer #5	CCCCC=C(CC[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2930.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,1TMS,isomer #6	CCCCCC(=O)CC[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O	2723.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TMS,isomer #1	CCCCCC(=O)CC[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2745.0	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TMS,isomer #10	CCCCCC(=CCC1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2886.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TMS,isomer #11	CCCCC=C(CCC1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2910.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TMS,isomer #12	CCCCCC(=CC[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2787.6	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TMS,isomer #13	CCCCC=C(CC[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2801.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TMS,isomer #2	CCCCCC(=O)CCC1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2824.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TMS,isomer #3	CCCCCC(=CC[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2859.9	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TMS,isomer #4	CCCCC=C(CC[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2874.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TMS,isomer #5	CCCCCC(=O)CC[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2718.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TMS,isomer #6	CCCCCC(=O)CCC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	2800.3	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TMS,isomer #7	CCCCCC(=CC[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2800.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TMS,isomer #8	CCCCC=C(CC[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2830.2	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TMS,isomer #9	CCCCCC(=O)CC[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	2770.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #1	CCCCCC(=O)CCC1=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	2766.6	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #1	CCCCCC(=O)CCC1=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	2881.8	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #1	CCCCCC(=O)CCC1=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	2978.0	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #10	CCCCC=C(CCC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2854.9	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #10	CCCCC=C(CCC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2865.8	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #10	CCCCC=C(CCC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	3228.2	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #11	CCCCCC(=CC[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2816.3	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #11	CCCCCC(=CC[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2749.1	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #11	CCCCCC(=CC[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	3226.4	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #12	CCCCC=C(CC[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2835.9	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #12	CCCCC=C(CC[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2772.6	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #12	CCCCC=C(CC[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	3231.3	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #2	CCCCCC(=CC[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2777.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #2	CCCCCC(=CC[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2859.7	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #2	CCCCCC(=CC[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2943.2	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #3	CCCCC=C(CC[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2802.3	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #3	CCCCC=C(CC[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2871.2	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #3	CCCCC=C(CC[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2948.3	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #4	CCCCCC(=O)CC[C@H]1C(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	2761.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #4	CCCCCC(=O)CC[C@H]1C(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	2775.9	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #4	CCCCCC(=O)CC[C@H]1C(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	2994.3	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #5	CCCCCC(=CCC1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2862.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #5	CCCCCC(=CCC1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2894.6	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #5	CCCCCC(=CCC1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3187.6	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #6	CCCCC=C(CCC1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2872.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #6	CCCCC=C(CCC1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2904.4	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #6	CCCCC=C(CCC1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3189.0	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #7	CCCCCC(=CC[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2788.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #7	CCCCCC(=CC[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2793.7	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #7	CCCCCC(=CC[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3293.3	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #8	CCCCC=C(CC[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2803.2	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #8	CCCCC=C(CC[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2819.7	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #8	CCCCC=C(CC[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3299.8	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #9	CCCCCC(=CCC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2843.3	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #9	CCCCCC(=CCC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2861.1	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TMS,isomer #9	CCCCCC(=CCC1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	3224.4	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,4TMS,isomer #1	CCCCCC(=CCC1=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)O[Si](C)(C)C	2847.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,4TMS,isomer #1	CCCCCC(=CCC1=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)O[Si](C)(C)C	2931.5	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,4TMS,isomer #1	CCCCCC(=CCC1=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)O[Si](C)(C)C	2899.4	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,4TMS,isomer #2	CCCCC=C(CCC1=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)O[Si](C)(C)C	2845.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,4TMS,isomer #2	CCCCC=C(CCC1=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)O[Si](C)(C)C	2935.7	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,4TMS,isomer #2	CCCCC=C(CCC1=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)O[Si](C)(C)C	2901.5	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,4TMS,isomer #3	CCCCCC(=CC[C@H]1C(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)O[Si](C)(C)C	2834.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,4TMS,isomer #3	CCCCCC(=CC[C@H]1C(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)O[Si](C)(C)C	2778.0	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,4TMS,isomer #3	CCCCCC(=CC[C@H]1C(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)O[Si](C)(C)C	2917.2	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,4TMS,isomer #4	CCCCC=C(CC[C@H]1C(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)O[Si](C)(C)C	2857.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,4TMS,isomer #4	CCCCC=C(CC[C@H]1C(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)O[Si](C)(C)C	2801.3	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,4TMS,isomer #4	CCCCC=C(CC[C@H]1C(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)O[Si](C)(C)C	2921.2	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,1TBDMS,isomer #1	CCCCCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3087.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,1TBDMS,isomer #2	CCCCCC(=O)CC[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	3004.9	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,1TBDMS,isomer #3	CCCCCC(=O)CCC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O	3066.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,1TBDMS,isomer #4	CCCCCC(=CC[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3144.6	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,1TBDMS,isomer #5	CCCCC=C(CC[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3144.6	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,1TBDMS,isomer #6	CCCCCC(=O)CC[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O	2970.3	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TBDMS,isomer #1	CCCCCC(=O)CC[C@H]1C(=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	3236.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TBDMS,isomer #10	CCCCCC(=CCC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3329.6	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TBDMS,isomer #11	CCCCC=C(CCC1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3341.0	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TBDMS,isomer #12	CCCCCC(=CC[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3258.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TBDMS,isomer #13	CCCCC=C(CC[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3259.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TBDMS,isomer #2	CCCCCC(=O)CCC1=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	3290.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TBDMS,isomer #3	CCCCCC(=CC[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3341.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TBDMS,isomer #4	CCCCC=C(CC[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3330.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TBDMS,isomer #5	CCCCCC(=O)CC[C@H]1C(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	3222.9	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TBDMS,isomer #6	CCCCCC(=O)CCC1=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	3226.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TBDMS,isomer #7	CCCCCC(=CC[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3245.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TBDMS,isomer #8	CCCCC=C(CC[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3262.2	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,2TBDMS,isomer #9	CCCCCC(=O)CC[C@H]1C(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	3230.3	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #1	CCCCCC(=O)CCC1=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	3439.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #1	CCCCCC(=O)CCC1=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	3362.5	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #1	CCCCCC(=O)CCC1=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	3244.6	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #10	CCCCC=C(CCC1=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)O[Si](C)(C)C(C)(C)C	3503.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #10	CCCCC=C(CCC1=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)O[Si](C)(C)C(C)(C)C	3336.0	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #10	CCCCC=C(CCC1=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)O[Si](C)(C)C(C)(C)C	3402.5	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #11	CCCCCC(=CC[C@H]1C(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)O[Si](C)(C)C(C)(C)C	3489.0	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #11	CCCCCC(=CC[C@H]1C(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)O[Si](C)(C)C(C)(C)C	3099.7	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #11	CCCCCC(=CC[C@H]1C(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)O[Si](C)(C)C(C)(C)C	3389.0	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #12	CCCCC=C(CC[C@H]1C(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)O[Si](C)(C)C(C)(C)C	3494.2	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #12	CCCCC=C(CC[C@H]1C(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)O[Si](C)(C)C(C)(C)C	3117.7	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #12	CCCCC=C(CC[C@H]1C(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)O[Si](C)(C)C(C)(C)C	3395.2	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #2	CCCCCC(=CC[C@H]1C(=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)O[Si](C)(C)C(C)(C)C	3472.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #2	CCCCCC(=CC[C@H]1C(=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)O[Si](C)(C)C(C)(C)C	3371.5	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #2	CCCCCC(=CC[C@H]1C(=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)O[Si](C)(C)C(C)(C)C	3186.4	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #3	CCCCC=C(CC[C@H]1C(=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)O[Si](C)(C)C(C)(C)C	3485.0	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #3	CCCCC=C(CC[C@H]1C(=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)O[Si](C)(C)C(C)(C)C	3382.1	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #3	CCCCC=C(CC[C@H]1C(=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)O[Si](C)(C)C(C)(C)C	3190.5	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #4	CCCCCC(=O)CC[C@H]1C(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	3459.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #4	CCCCCC(=O)CC[C@H]1C(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	3123.6	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #4	CCCCCC(=O)CC[C@H]1C(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	3226.7	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #5	CCCCCC(=CCC1=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)O[Si](C)(C)C(C)(C)C	3562.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #5	CCCCCC(=CCC1=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)O[Si](C)(C)C(C)(C)C	3399.5	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #5	CCCCCC(=CCC1=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)O[Si](C)(C)C(C)(C)C	3363.5	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #6	CCCCC=C(CCC1=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)O[Si](C)(C)C(C)(C)C	3559.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #6	CCCCC=C(CCC1=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)O[Si](C)(C)C(C)(C)C	3399.4	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #6	CCCCC=C(CCC1=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)O[Si](C)(C)C(C)(C)C	3365.5	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #7	CCCCCC(=CC[C@H]1C(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)O[Si](C)(C)C(C)(C)C	3505.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #7	CCCCCC(=CC[C@H]1C(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)O[Si](C)(C)C(C)(C)C	3165.4	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #7	CCCCCC(=CC[C@H]1C(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)O[Si](C)(C)C(C)(C)C	3415.0	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #8	CCCCC=C(CC[C@H]1C(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)O[Si](C)(C)C(C)(C)C	3491.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #8	CCCCC=C(CC[C@H]1C(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)O[Si](C)(C)C(C)(C)C	3185.7	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #8	CCCCC=C(CC[C@H]1C(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)O[Si](C)(C)C(C)(C)C	3421.4	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #9	CCCCCC(=CCC1=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)O[Si](C)(C)C(C)(C)C	3502.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #9	CCCCCC(=CCC1=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)O[Si](C)(C)C(C)(C)C	3338.0	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,3TBDMS,isomer #9	CCCCCC(=CCC1=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)O[Si](C)(C)C(C)(C)C	3398.0	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,4TBDMS,isomer #1	CCCCCC(=CCC1=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)O[Si](C)(C)C(C)(C)C	3697.3	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,4TBDMS,isomer #1	CCCCCC(=CCC1=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)O[Si](C)(C)C(C)(C)C	3516.0	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,4TBDMS,isomer #1	CCCCCC(=CCC1=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)O[Si](C)(C)C(C)(C)C	3209.9	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,4TBDMS,isomer #2	CCCCC=C(CCC1=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)O[Si](C)(C)C(C)(C)C	3697.6	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,4TBDMS,isomer #2	CCCCC=C(CCC1=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)O[Si](C)(C)C(C)(C)C	3513.0	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,4TBDMS,isomer #2	CCCCC=C(CCC1=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)O[Si](C)(C)C(C)(C)C	3213.4	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,4TBDMS,isomer #3	CCCCCC(=CC[C@H]1C(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)O[Si](C)(C)C(C)(C)C	3689.0	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,4TBDMS,isomer #3	CCCCCC(=CC[C@H]1C(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)O[Si](C)(C)C(C)(C)C	3245.4	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,4TBDMS,isomer #3	CCCCCC(=CC[C@H]1C(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)O[Si](C)(C)C(C)(C)C	3202.6	Standard polar	33892256
13,14-Dihydro-15-keto-PGD2,4TBDMS,isomer #4	CCCCC=C(CC[C@H]1C(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)O[Si](C)(C)C(C)(C)C	3689.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,4TBDMS,isomer #4	CCCCC=C(CC[C@H]1C(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)O[Si](C)(C)C(C)(C)C	3257.4	Standard non polar	33892256
13,14-Dihydro-15-keto-PGD2,4TBDMS,isomer #4	CCCCC=C(CC[C@H]1C(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)O[Si](C)(C)C(C)(C)C	3206.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 13,14-Dihydro-15-keto-PGD2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ktf-8293000000-5a9c36e0ed9da1d7bd58	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13,14-Dihydro-15-keto-PGD2 GC-MS (2 TMS) - 70eV, Positive	splash10-008a-9205600000-2dbeef710e5852720db2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13,14-Dihydro-15-keto-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 - 13,14-Dihydro-15-keto-PGD2 10V, Positive-QTOF	splash10-00kr-0019000000-d33e03b9669bc0abb58b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto-PGD2 20V, Positive-QTOF	splash10-000i-5696000000-550f85d67478ddcd6715	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto-PGD2 40V, Positive-QTOF	splash10-059f-9210000000-c91aff0b598f4743b950	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto-PGD2 10V, Negative-QTOF	splash10-0udi-0009000000-cc1b3be0427176acc396	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto-PGD2 20V, Negative-QTOF	splash10-0gx0-2259000000-1b0b0b6f190d7e77f643	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto-PGD2 40V, Negative-QTOF	splash10-0a4i-9741000000-56a3fe7cd8f514754bb9	2017-10-06	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.000053 +/- 0.000003 uM	Adult (>18 years old)	Both	Normal	20671299	details

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

5283036

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
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 13,14-Dihydro-15-keto-PGD2 (HMDB0060042)

MOL for HMDB0060042 (13,14-Dihydro-15-keto-PGD2)

3D MOL for HMDB0060042 (13,14-Dihydro-15-keto-PGD2)

3D SDF for HMDB0060042 (13,14-Dihydro-15-keto-PGD2)

3D-SDF for HMDB0060042 (13,14-Dihydro-15-keto-PGD2)

PDB for HMDB0060042 (13,14-Dihydro-15-keto-PGD2)

3D PDB for HMDB0060042 (13,14-Dihydro-15-keto-PGD2)

SMILES for HMDB0060042 (13,14-Dihydro-15-keto-PGD2)

INCHI for HMDB0060042 (13,14-Dihydro-15-keto-PGD2)

Structure for HMDB0060042 (13,14-Dihydro-15-keto-PGD2)

3D Structure for HMDB0060042 (13,14-Dihydro-15-keto-PGD2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra