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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 15:12:09 UTC

Update Date

2022-03-07 02:49:16 UTC

HMDB ID

HMDB0002776

Secondary Accession Numbers

HMDB0011650
HMDB02776
HMDB11650

Metabolite Identification

Common Name

13,14-Dihydro-15-keto-PGE2

Description

13,14-dihydro-15-keto-PGE2 is one of the prostaglandin E2 metabolites. (PMID 7190512 ) Human fetal lung in vitro has the competence to self-differentiate, as early as 12 weeks gestation and presence of high levels in fetal lung of the inactive metabolite 13,14-dihydro-15-keto-PGE2 relative to PGE2 suggests that active prostaglandin catabolism may be one of the mechanisms to retard this stage of maturation in vivo by limiting PGE2 availability. (PMID 8835315 )Dinoprostone is a naturally occurring prostaglandin E2 (PGE2) and the most common and most biologically active of the mammalian prostaglandins. It has important effects in labour and also stimulates osteoblasts to release factors which stimulate bone resorption by osteoclasts (a type of bone cell that removes bone tissue by removing the bone's mineralized matrix). PGE2 has been shown to increase vasodilation and cAMP production, to enhance the effects of bradykinin and histamine, to induce uterine contractions and to activate platelet aggregation. PGE2 is also responsible for maintaining the open passageway of the fetal ductus arteriosus; decreasing T-cell proliferation and lymphocyte migration and activating the secretion of IL-1alpha and IL-2. PGE2 exhibits both pro- and anti-inflammatory effects, particularly on dendritic cells (DC). Depending on the nature of maturation signals, PGE2 has different and sometimes opposite effects on DC biology. PGE2 exerts an inhibitory action, reducing the maturation of DC and their ability to present antigen. PGE2 has also been shown to stimulate DC and promote IL-12 production when given in combination with TNF-alpha. PGE2 is an environmentally bioactive substance. Its action is prolonged and sustained by other factors especially IL-10. It modulates the activities of professional DC by acting on their differentiation, maturation and their ability to secrete cytokines. PGE2 is a potent inducer of IL-10 in bone marrow-derived DC (BM-DC), and PGE2-induced IL-10 is a key regulator of the BM-DC pro-inflammatory phenotype. (PMID: 16978535 )Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways.

Structure

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

HMDB0002776
     RDKit          3D
13,14-Dihydro-15-keto-PGE2
 57 57  0  0  0  0  0  0  0  0999 V2000
   -7.3286    1.0175   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881    0.5537    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9727   -0.9387    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -1.4449    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -0.8619    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -1.0758   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -1.6927   -0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -0.6003   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    0.1292    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253    0.5885   -0.2254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3436    1.5092   -1.3746 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1666    1.0057   -2.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    2.8468   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    2.6995    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    3.6493    1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.2745    0.8440 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6505    0.7965    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.0153   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642    0.1002   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -1.3146   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -1.8888   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931   -1.2671    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3611    0.1703    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898    0.9640    1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9076    0.6957   -0.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1012    1.9974   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2835    1.1249    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5625    0.2697   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4147    0.8586    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670    1.0533    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9160   -1.4091    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402   -1.2512   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206   -1.2432    2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532   -2.5611    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113    0.2546    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -1.1965    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4477    1.0723    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -0.4912    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.3487   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    1.5925   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    0.0497   -2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    3.5687   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426    3.2532   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    1.1695    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253    1.5220    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -0.1747    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    2.0484   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    0.3892   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -1.8358   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -1.5762    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830   -1.8367   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599   -2.9858   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734   -1.8392    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470   -1.4220    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730    0.1805   -1.6411 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  1  0
 11 13  1  0
 13 14  1  0
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 16 17  1  0
 17 18  1  0
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 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  6
 11 42  1  6
 12 43  1  0
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 13 45  1  0
 16 46  1  1
 17 47  1  0
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 19 50  1  0
 20 51  1  0
 20 52  1  0
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 21 54  1  0
 22 55  1  0
 22 56  1  0
 25 57  1  0
M  END


  Mrv0541 02231219352D          

 25 25  0  0  1  0            999 V2000
   21.1818  -14.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6503   -7.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0793   -7.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0579  -12.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5314  -12.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2186  -13.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8317  -13.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0793   -9.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4339  -13.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6271  -12.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3648   -8.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6163  -13.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0141  -13.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0793   -9.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0793  -11.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8208  -13.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6667  -13.5807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4118  -12.7961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0793  -12.3112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.4918  -13.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3648   -7.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2294  -12.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7937  -10.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7937  -11.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7467  -12.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
  2 21  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 18 10  1  6  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 19 15  1  1  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 20 25  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002776

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=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/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1

> <INCHI_KEY>
CUJMXIQZWPZMNQ-XYYGWQPLSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.329302085452646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.6387851353333343

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.737781846335068

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2544321735983655

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9110631066810013

> <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>
PGEM

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002776
     RDKit          3D
13,14-Dihydro-15-keto-PGE2
 57 57  0  0  0  0  0  0  0  0999 V2000
   -7.3286    1.0175   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881    0.5537    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9727   -0.9387    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -1.4449    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -0.8619    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -1.0758   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -1.6927   -0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -0.6003   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    0.1292    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253    0.5885   -0.2254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3436    1.5092   -1.3746 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1666    1.0057   -2.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    2.8468   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    2.6995    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    3.6493    1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.2745    0.8440 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6505    0.7965    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.0153   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642    0.1002   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -1.3146   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -1.8888   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931   -1.2671    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3611    0.1703    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898    0.9640    1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9076    0.6957   -0.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1012    1.9974   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2835    1.1249    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5625    0.2697   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4147    0.8586    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670    1.0533    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9160   -1.4091    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402   -1.2512   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206   -1.2432    2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532   -2.5611    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113    0.2546    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -1.1965    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -1.4956   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4477    1.0723    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -0.4912    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.3487   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    1.5925   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    0.0497   -2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    3.5687   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426    3.2532   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    1.1695    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253    1.5220    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -0.1747    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    2.0484   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    0.3892   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -1.8358   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -1.5762    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830   -1.8367   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599   -2.9858   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734   -1.8392    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470   -1.4220    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730    0.1805   -1.6411 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  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  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  6
 11 42  1  6
 12 43  1  0
 13 44  1  0
 13 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                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      39.539 -26.597   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      38.547 -13.741   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      41.215 -13.741   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      35.575 -22.458   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      43.925 -23.410   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      32.141 -25.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.286 -24.519   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.215 -16.821   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.677 -25.074   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.504 -23.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.881 -16.051   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.750 -24.995   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.360 -24.441   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      41.215 -18.361   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.215 -21.441   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.532 -26.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.445 -25.351   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.969 -23.886   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.215 -22.981   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.985 -25.351   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.881 -14.511   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.895 -23.965   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.548 -19.131   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.548 -20.671   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.461 -23.886   0.000  0.00  0.00           C+0
CONECT    1   17                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   25                                                            
CONECT    6    7    9                                                       
CONECT    7    6   12                                                       
CONECT    8   11   14                                                       
CONECT    9    6   16                                                       
CONECT   10   13   18                                                       
CONECT   11    8   21                                                       
CONECT   12    7   22                                                       
CONECT   13   10   22                                                       
CONECT   14    8   23                                                       
CONECT   15   19   24                                                       
CONECT   16    9                                                            
CONECT   17    1   18   20                                                  
CONECT   18   10   17   19                                                  
CONECT   19   15   18   25                                                  
CONECT   20   17   25                                                       
CONECT   21    2    3   11                                                  
CONECT   22    4   12   13                                                  
CONECT   23   14   24                                                       
CONECT   24   15   23                                                       
CONECT   25    5   19   20                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0002776
HETATM    1  C1  UNL     1      -7.329   1.017  -0.140  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.188   0.554   0.741  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.973  -0.939   0.604  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.860  -1.445   1.453  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.518  -0.862   1.190  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.015  -1.076  -0.166  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.712  -1.693  -0.957  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.707  -0.600  -0.676  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.903   0.129   0.338  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.425   0.589  -0.225  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.344   1.509  -1.375  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.167   1.006  -2.412  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.839   2.847  -0.921  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.207   2.699   0.492  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.463   3.649   1.228  1.00  0.00           O  
HETATM   16  C13 UNL     1       1.212   1.275   0.844  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.650   0.797   0.943  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.401   1.015  -0.313  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.964   0.100  -1.054  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.923  -1.315  -0.722  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.299  -1.889  -0.547  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.093  -1.267   0.556  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.361   0.170   0.402  1.00  0.00           C  
HETATM   24  O4  UNL     1       6.090   0.964   1.355  1.00  0.00           O  
HETATM   25  O5  UNL     1       6.908   0.696  -0.762  1.00  0.00           O  
HETATM   26  H1  UNL     1      -7.101   1.997  -0.625  1.00  0.00           H  
HETATM   27  H2  UNL     1      -8.284   1.125   0.426  1.00  0.00           H  
HETATM   28  H3  UNL     1      -7.563   0.270  -0.947  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.415   0.859   1.761  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.267   1.053   0.357  1.00  0.00           H  
HETATM   31  H6  UNL     1      -6.916  -1.409   1.012  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.940  -1.251  -0.456  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.121  -1.243   2.512  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.853  -2.561   1.354  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.611   0.255   1.335  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.832  -1.197   1.991  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.124  -1.496  -1.016  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.936   0.081  -1.519  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.448   1.072   0.635  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.671  -0.491   1.227  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.031  -0.349  -0.474  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.659   1.592  -1.851  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.927   0.050  -2.477  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.013   3.569  -0.981  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.643   3.253  -1.566  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.724   1.169   1.849  1.00  0.00           H  
HETATM   47  H22 UNL     1       3.125   1.522   1.684  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.763  -0.175   1.410  1.00  0.00           H  
HETATM   49  H24 UNL     1       3.494   2.048  -0.656  1.00  0.00           H  
HETATM   50  H25 UNL     1       4.493   0.389  -1.977  1.00  0.00           H  
HETATM   51  H26 UNL     1       3.518  -1.836  -1.657  1.00  0.00           H  
HETATM   52  H27 UNL     1       3.256  -1.576   0.135  1.00  0.00           H  
HETATM   53  H28 UNL     1       5.883  -1.837  -1.509  1.00  0.00           H  
HETATM   54  H29 UNL     1       5.260  -2.986  -0.317  1.00  0.00           H  
HETATM   55  H30 UNL     1       7.073  -1.839   0.586  1.00  0.00           H  
HETATM   56  H31 UNL     1       5.547  -1.422   1.519  1.00  0.00           H  
HETATM   57  H32 UNL     1       6.873   0.180  -1.641  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   13   42
CONECT   12   43
CONECT   13   14   44   45
CONECT   14   15   15   16
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

HMDB0002776
     RDKit          3D
13,14-Dihydro-15-keto-PGE2
 57 57  0  0  0  0  0  0  0  0999 V2000
   -7.3286    1.0175   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881    0.5537    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9727   -0.9387    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -1.4449    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -0.8619    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -1.0758   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -1.6927   -0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -0.6003   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    0.1292    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253    0.5885   -0.2254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3436    1.5092   -1.3746 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1666    1.0057   -2.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    2.8468   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    2.6995    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    3.6493    1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.2745    0.8440 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6505    0.7965    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.0153   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642    0.1002   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -1.3146   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -1.8888   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931   -1.2671    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3611    0.1703    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898    0.9640    1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9076    0.6957   -0.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1012    1.9974   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2835    1.1249    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5625    0.2697   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4147    0.8586    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670    1.0533    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9160   -1.4091    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402   -1.2512   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206   -1.2432    2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532   -2.5611    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113    0.2546    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -1.1965    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -1.4956   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    0.0809   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    1.0723    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -0.4912    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.3487   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    1.5925   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    0.0497   -2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    3.5687   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426    3.2532   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    1.1695    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253    1.5220    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -0.1747    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    2.0484   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    0.3892   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -1.8358   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -1.5762    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830   -1.8367   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599   -2.9858   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734   -1.8392    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470   -1.4220    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730    0.1805   -1.6411 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  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  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  6
 11 42  1  6
 12 43  1  0
 13 44  1  0
 13 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
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate	ChEBI
13,14-Dihydro-15-ketoprostaglandin e2	ChEBI
15-Keto-13,14-dihydro-pge2	ChEBI
15-Keto-13,14-dihydroprostaglandin e2	ChEBI
DHK-PGE2	ChEBI
KH(2)PGE(2)	ChEBI
PGEM	ChEBI
(5Z)-(15S)-11a-Hydroxy-9,15-dioxoprostanoate	Generator
(5Z)-(15S)-11a-Hydroxy-9,15-dioxoprostanoic acid	Generator
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoic acid	Generator
(5Z)-(15S)-11Α-hydroxy-9,15-dioxoprostanoate	Generator
(5Z)-(15S)-11Α-hydroxy-9,15-dioxoprostanoic acid	Generator
11-alpha-Hydroxy-9,15-dioxoprost-5-enoate	HMDB
11-alpha-Hydroxy-9,15-dioxoprost-5-enoic acid	HMDB
15-Keto-13,14-dihydroprostaglandin e2, (11alpha)-isomer	HMDB
PGEM (13,14-dihydro-15-keto-pge2)	HMDB
13,14-Dihydro-15-keto-pge2	ChEBI

Chemical Formula

C₂₀H₃₂O₅

Average Molecular Weight

352.4651

Monoisotopic Molecular Weight

352.224974134

IUPAC Name

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

Traditional Name

PGEM

CAS Registry Number

363-23-5

SMILES

CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=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/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1

InChI Key

CUJMXIQZWPZMNQ-XYYGWQPLSA-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 E (CHEBI:15550 )
Prostaglandins (LMFA03010031 )

Ontology

Not Available

Physical Properties

State

Solid

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	3.55	ALOGPS
logP	3.64	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.25	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	40.33 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]+	188.025	31661259
DarkChem	[M-H]-	188.692	31661259
DeepCCS	[M+H]+	202.638	30932474
DeepCCS	[M-H]-	199.929	30932474
DeepCCS	[M-2H]-	234.571	30932474
DeepCCS	[M+Na]+	209.983	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-PGE2	CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O	4353.1	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2	CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O	2640.0	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2	CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O	2756.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
13,14-Dihydro-15-keto-PGE2,1TMS,isomer #1	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O	2764.6	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,1TMS,isomer #2	CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2842.2	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,1TMS,isomer #3	CCCCCC(=O)CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@H]1O	2825.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,1TMS,isomer #4	CCCCCC(=CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2890.9	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,1TMS,isomer #5	CCCCC=C(CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2926.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,1TMS,isomer #6	CCCCCC(=O)CC[C@H]1[C@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	2738.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TMS,isomer #1	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2747.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TMS,isomer #10	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@H]1O)O[Si](C)(C)C	2885.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TMS,isomer #11	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@H]1O)O[Si](C)(C)C	2898.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TMS,isomer #12	CCCCCC(=CC[C@H]1[C@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2773.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TMS,isomer #13	CCCCC=C(CC[C@H]1[C@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2789.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TMS,isomer #2	CCCCCC(=O)CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C	2824.0	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TMS,isomer #3	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2797.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TMS,isomer #4	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2834.6	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TMS,isomer #5	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	2767.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TMS,isomer #6	CCCCCC(=O)CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O	2818.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TMS,isomer #7	CCCCCC(=CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2852.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TMS,isomer #8	CCCCC=C(CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2880.0	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TMS,isomer #9	CCCCCC(=O)CC[C@H]1[C@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2719.9	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #1	CCCCCC(=O)CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C	2794.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #1	CCCCCC(=O)CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C	2886.7	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #1	CCCCCC(=O)CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C	2980.0	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #10	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O)O[Si](C)(C)C	2872.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #10	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O)O[Si](C)(C)C	2910.6	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #10	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O)O[Si](C)(C)C	3191.2	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #11	CCCCCC(=CC[C@H]1[C@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2781.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #11	CCCCCC(=CC[C@H]1[C@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2793.3	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #11	CCCCCC(=CC[C@H]1[C@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3294.4	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #12	CCCCC=C(CC[C@H]1[C@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2800.3	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #12	CCCCC=C(CC[C@H]1[C@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2810.7	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #12	CCCCC=C(CC[C@H]1[C@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3299.3	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #2	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2778.9	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #2	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2859.2	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #2	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2943.0	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #3	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2806.6	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #3	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2871.6	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #3	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2947.9	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #4	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2757.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #4	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2769.2	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #4	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2995.3	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #5	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	2849.3	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #5	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	2862.5	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #5	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	3225.8	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #6	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	2871.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #6	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	2873.3	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #6	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	3231.7	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #7	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2813.9	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #7	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2756.9	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #7	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	3226.0	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #8	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2825.6	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #8	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2771.8	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #8	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	3230.0	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #9	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O)O[Si](C)(C)C	2855.3	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #9	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O)O[Si](C)(C)C	2898.4	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TMS,isomer #9	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O)O[Si](C)(C)C	3187.9	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,4TMS,isomer #1	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	2850.9	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,4TMS,isomer #1	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	2932.4	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,4TMS,isomer #1	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	2900.7	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,4TMS,isomer #2	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	2868.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,4TMS,isomer #2	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	2943.5	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,4TMS,isomer #2	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	2904.3	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,4TMS,isomer #3	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2830.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,4TMS,isomer #3	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2784.7	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,4TMS,isomer #3	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2916.8	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,4TMS,isomer #4	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2853.6	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,4TMS,isomer #4	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2801.1	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,4TMS,isomer #4	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2920.9	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,1TBDMS,isomer #1	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O	2994.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,1TBDMS,isomer #2	CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3098.3	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,1TBDMS,isomer #3	CCCCCC(=O)CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O	3066.9	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,1TBDMS,isomer #4	CCCCCC(=CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3132.0	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,1TBDMS,isomer #5	CCCCC=C(CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3143.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,1TBDMS,isomer #6	CCCCCC(=O)CC[C@H]1[C@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	2981.6	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TBDMS,isomer #1	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3236.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TBDMS,isomer #10	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O)O[Si](C)(C)C(C)(C)C	3333.6	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TBDMS,isomer #11	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O)O[Si](C)(C)C(C)(C)C	3337.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TBDMS,isomer #12	CCCCCC(=CC[C@H]1[C@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3243.3	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TBDMS,isomer #13	CCCCC=C(CC[C@H]1[C@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3256.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TBDMS,isomer #2	CCCCCC(=O)CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C	3262.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TBDMS,isomer #3	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3250.3	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TBDMS,isomer #4	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3259.9	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TBDMS,isomer #5	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	3233.6	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TBDMS,isomer #6	CCCCCC(=O)CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O	3292.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TBDMS,isomer #7	CCCCCC(=CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3338.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TBDMS,isomer #8	CCCCC=C(CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3340.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,2TBDMS,isomer #9	CCCCCC(=O)CC[C@H]1[C@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3219.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #1	CCCCCC(=O)CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C	3481.0	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #1	CCCCCC(=O)CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C	3365.7	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #1	CCCCCC(=O)CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C	3245.9	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #10	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O)O[Si](C)(C)C(C)(C)C	3556.0	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #10	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O)O[Si](C)(C)C(C)(C)C	3410.2	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #10	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O)O[Si](C)(C)C(C)(C)C	3367.5	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #11	CCCCCC(=CC[C@H]1[C@H](O)C=C(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	3490.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #11	CCCCCC(=CC[C@H]1[C@H](O)C=C(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	3167.2	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #11	CCCCCC(=CC[C@H]1[C@H](O)C=C(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	3415.0	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #12	CCCCC=C(CC[C@H]1[C@H](O)C=C(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	3492.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #12	CCCCC=C(CC[C@H]1[C@H](O)C=C(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	3178.5	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #12	CCCCC=C(CC[C@H]1[C@H](O)C=C(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	3421.0	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #2	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3480.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #2	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3370.6	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #2	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3186.1	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #3	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3479.4	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #3	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3381.3	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #3	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3190.2	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #4	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3469.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #4	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3121.5	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #4	CCCCCC(=O)CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3227.5	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #5	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3502.5	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #5	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3338.1	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #5	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3399.5	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #6	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3502.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #6	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3347.0	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #6	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3404.8	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #7	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3483.1	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #7	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3105.0	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #7	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3388.8	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #8	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3496.6	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #8	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3116.6	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #8	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3394.4	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #9	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O)O[Si](C)(C)C(C)(C)C	3563.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #9	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O)O[Si](C)(C)C(C)(C)C	3397.7	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,3TBDMS,isomer #9	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O)O[Si](C)(C)C(C)(C)C	3363.9	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,4TBDMS,isomer #1	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3704.8	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,4TBDMS,isomer #1	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3521.7	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,4TBDMS,isomer #1	CCCCCC(=CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3210.6	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,4TBDMS,isomer #2	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3698.0	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,4TBDMS,isomer #2	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3529.7	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,4TBDMS,isomer #2	CCCCC=C(CC[C@@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3214.2	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,4TBDMS,isomer #3	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(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	3682.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,4TBDMS,isomer #3	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(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	3247.5	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,4TBDMS,isomer #3	CCCCCC(=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(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	3202.2	Standard polar	33892256
13,14-Dihydro-15-keto-PGE2,4TBDMS,isomer #4	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(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	3698.7	Semi standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,4TBDMS,isomer #4	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(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	3255.4	Standard non polar	33892256
13,14-Dihydro-15-keto-PGE2,4TBDMS,isomer #4	CCCCC=C(CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(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	3206.2	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-PGE2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9l-6393000000-ae59241eb736ede4c95b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13,14-Dihydro-15-keto-PGE2 GC-MS (2 TMS) - 70eV, Positive	splash10-000t-9215600000-3536eaef2e9bc35b6f8a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13,14-Dihydro-15-keto-PGE2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13,14-Dihydro-15-keto-PGE2 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-PGE2 10V, Positive-QTOF	splash10-0fri-0019000000-a742f360f0f74c303ab1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto-PGE2 20V, Positive-QTOF	splash10-05tr-5395000000-4d56102adb13bd08c580	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto-PGE2 40V, Positive-QTOF	splash10-00fu-9110000000-e75b0b5e5c30f91108c0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto-PGE2 10V, Negative-QTOF	splash10-0udi-0019000000-096b4b11fc0ed93839f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto-PGE2 20V, Negative-QTOF	splash10-1159-3269000000-2e041b3fc1fa4fcf221c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto-PGE2 40V, Negative-QTOF	splash10-0a4i-9521000000-3b40b00f96d516c15935	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto-PGE2 10V, Negative-QTOF	splash10-0f89-0009000000-32de0277c190ac2633cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto-PGE2 20V, Negative-QTOF	splash10-00si-1397000000-53d144e3e93f4a8c65cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto-PGE2 40V, Negative-QTOF	splash10-0a7l-9240000000-4422b83ff4edef0f7476	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto-PGE2 10V, Positive-QTOF	splash10-014i-0009000000-b4b58012e7cfc4cfc9ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto-PGE2 20V, Positive-QTOF	splash10-014r-7349000000-d7bf1a8717d95099e438	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13,14-Dihydro-15-keto-PGE2 40V, Positive-QTOF	splash10-00kf-9300000000-3ff24cdf3119504a1335	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

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	0.00050 (0.00000 - 0.00870) uM	Adult (>18 years old)	Female	Normal	2608695	details
Blood	Detected and Quantified	0.000397 +/- 0.000062 uM	Adult (>18 years old)	Both	Normal	20671299	details
Blood	Detected and Quantified	0.000389 +/- 0.000218 uM	Adult (>18 years old)	Both	Normal	3741918	details
Blood	Detected and Quantified	0.00050 (0.00000 - 0.00825) uM	Adult (>18 years old)	Male	Normal	2608695	details
Blood	Detected and Quantified	0.000136 +/- 0.000088 uM	Adult (>18 years old)	Both	Normal	6948952	details
Urine	Detected and Quantified	0.18 +/- 0.017 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	9373880	details
Urine	Detected and Quantified	0.25 +/- 0.042 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	9373880	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.000224 +/- 0.000057 uM	Adult (>18 years old)	Both	Schizophrenia	3741918	details

Associated Disorders and Diseases

Disease References

Schizophrenia
Mathe AA, Eberhard G, Saaf J, Wetterberg L: Plasma prostaglandin E2 metabolite--measured as 11-deoxy-15-keto-13,14-dihydro-11 beta,16 xi-cyclo-PGE2--in twins with schizophrenic disorder. Biol Psychiatry. 1986 Sep;21(11):1024-30. [PubMed:3741918 ]

Associated OMIM IDs

181500 (Schizophrenia)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023063

KNApSAcK ID

Not Available

Chemspider ID

4444296

KEGG Compound ID

C04671

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

2311

PubChem Compound

5280711

PDB ID

Not Available

ChEBI ID

15550

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

Harizi H, Gualde N: Pivotal role of PGE2 and IL-10 in the cross-regulation of dendritic cell-derived inflammatory mediators. Cell Mol Immunol. 2006 Aug;3(4):271-7. [PubMed:16978535 ]
Gordon-Wright AP, Elder MG: Effect of prostaglandin E2 and its metabolites on lower segment myometrium in vitro. Eur J Obstet Gynecol Reprod Biol. 1980 Jun;10(5):297-302. [PubMed:7190512 ]
Hume R, Bell J, Cossar D, Giles M, Hallas A, Kelly R: Differential release of prostaglandins by organ cultures of human fetal trachea and lung. In Vitro Cell Dev Biol Anim. 1996 Jan;32(1):24-9. [PubMed:8835315 ]

Showing metabocard for 13,14-Dihydro-15-keto-PGE2 (HMDB0002776)

MOL for HMDB0002776 (13,14-Dihydro-15-keto-PGE2)

3D MOL for HMDB0002776 (13,14-Dihydro-15-keto-PGE2)

3D SDF for HMDB0002776 (13,14-Dihydro-15-keto-PGE2)

3D-SDF for HMDB0002776 (13,14-Dihydro-15-keto-PGE2)

PDB for HMDB0002776 (13,14-Dihydro-15-keto-PGE2)

3D PDB for HMDB0002776 (13,14-Dihydro-15-keto-PGE2)

SMILES for HMDB0002776 (13,14-Dihydro-15-keto-PGE2)

INCHI for HMDB0002776 (13,14-Dihydro-15-keto-PGE2)

Structure for HMDB0002776 (13,14-Dihydro-15-keto-PGE2)

3D Structure for HMDB0002776 (13,14-Dihydro-15-keto-PGE2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra