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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:10:33 UTC

Update Date

2021-09-26 22:56:40 UTC

HMDB ID

HMDB0247162

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6,15-Diketo-13,14-dihydro-PGF1alpha

Description

6,15-Diketo-13,14-dihydro-PGF1alpha 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. Based on a literature review very few articles have been published on 6,15-Diketo-13,14-dihydro-PGF1alpha. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6,15-diketo-13,14-dihydro-pgf1alpha is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6,15-Diketo-13,14-dihydro-PGF1alpha is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112102102D          

 26 26  0  0  0  0            999 V2000
   -3.1982   -3.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136   -3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -1.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    2.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461    1.0163    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END

HMDB0247162
     RDKit          3D
6,15-Diketo-13,14-dihydro-PGF1alpha
 60 60  0  0  0  0  0  0  0  0999 V2000
    8.1988    2.0529   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    1.4105   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4526    0.3975    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617   -0.2720    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206    0.7058   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -0.0206   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -1.2189   -0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218    0.7359   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -0.1328   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -0.9281    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.0846    1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.8606    1.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -1.1255    2.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -2.4289    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -3.2924    2.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -1.9728    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -1.6718    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -1.1662   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -1.1340   -1.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555   -0.6696   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433   -0.6716    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504   -0.1853   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5397    1.1890   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567    2.2185    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875    1.9178    1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9187    3.5344   -0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    1.6593   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    1.9363    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1472    3.1322   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0261    0.9053   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1169    2.2088   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    0.8412    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567   -0.3842    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586   -0.8448   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371   -1.0123    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037    1.3256    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595    1.4379   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    1.4418    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    1.3924   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    0.6302   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -0.7768   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -1.4579    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    0.4414    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    1.5059    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -1.2773    3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -0.8442    3.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -2.8860    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -3.9296    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -2.8807   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -2.6704    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -1.0804    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317   -1.2461   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    0.3877   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491   -0.0937    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -1.7067    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9002   -0.8734   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0455   -0.3012    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347    1.2332   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6255    1.4330   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2668    4.3058    0.3745 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  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 16 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 26 60  1  0
M  END


  Mrv1652309112102102D          

 26 26  0  0  0  0            999 V2000
   -3.1982   -3.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136   -3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -1.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    2.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461    1.0163    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247162

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)CCC1C(O)CC(O)C1CC(=O)CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h16-19,23-24H,2-13H2,1H3,(H,25,26)

> <INCHI_KEY>
KBHLXKOKUVJZIS-UHFFFAOYSA-N

> <FORMULA>
C20H34O6

> <MOLECULAR_WEIGHT>
370.486

> <EXACT_MASS>
370.235538815

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.237587026920295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.207273346999999

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.542176795409201

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.099273372093571

> <JCHEM_PKA_STRONGEST_BASIC>
-2.863534860811783

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
98.00479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247162
     RDKit          3D
6,15-Diketo-13,14-dihydro-PGF1alpha
 60 60  0  0  0  0  0  0  0  0999 V2000
    8.1988    2.0529   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    1.4105   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4526    0.3975    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617   -0.2720    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206    0.7058   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -0.0206   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -1.2189   -0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218    0.7359   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -0.1328   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -0.9281    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.0846    1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.8606    1.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -1.1255    2.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -2.4289    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -3.2924    2.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -1.9728    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -1.6718    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -1.1662   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -1.1340   -1.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555   -0.6696   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433   -0.6716    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504   -0.1853   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5397    1.1890   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567    2.2185    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875    1.9178    1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9187    3.5344   -0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    1.6593   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    1.9363    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1472    3.1322   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0261    0.9053   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1169    2.2088   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    0.8412    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567   -0.3842    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586   -0.8448   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371   -1.0123    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037    1.3256    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595    1.4379   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    1.4418    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    1.3924   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    0.6302   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -0.7768   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -1.4579    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    0.4414    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    1.5059    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -1.2773    3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -0.8442    3.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -2.8860    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -3.9296    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -2.8807   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -2.6704    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -1.0804    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317   -1.2461   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    0.3877   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491   -0.0937    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -1.7067    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9002   -0.8734   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0455   -0.3012    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347    1.2332   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6255    1.4330   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2668    4.3058    0.3745 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  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 16 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 26 60  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.970  -7.015   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.505  -6.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.185  -5.033   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.721  -4.557   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.400  -3.051   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.936  -2.575   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.209  -3.605   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.616  -1.069   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.849  -0.593   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.169   0.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.139   2.058   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.909   3.392   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.415   3.072   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.576   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.910   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.243   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.243   3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.577   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.911   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.245   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.578   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.912   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.246   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.912  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.560   4.102   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.393   1.897   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   14                                                  
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   13                                                            
CONECT   26   11                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0247162
HETATM    1  C1  UNL     1       8.199   2.053  -0.301  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.895   1.410  -0.685  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.453   0.397   0.350  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.162  -0.272   0.007  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.021   0.706  -0.123  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.764  -0.021  -0.464  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.811  -1.219  -0.588  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.522   0.736  -0.636  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.274  -0.133  -0.825  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.039  -0.928   0.376  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.220  -0.085   1.624  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.210   0.861   1.434  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.598  -1.125   2.632  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.832  -2.429   1.923  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.256  -3.292   2.045  1.00  0.00           O  
HETATM   16  C13 UNL     1      -0.979  -1.973   0.456  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.407  -1.672   0.263  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.865  -1.166  -1.024  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.153  -1.134  -1.993  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.255  -0.670  -1.172  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.043  -0.672   0.109  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.450  -0.185  -0.118  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.540   1.189  -0.658  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.957   2.219   0.216  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.488   1.918   1.326  1.00  0.00           O  
HETATM   26  O6  UNL     1      -5.919   3.534  -0.176  1.00  0.00           O  
HETATM   27  H1  UNL     1       9.036   1.659  -0.938  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.437   1.936   0.779  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.147   3.132  -0.509  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.026   0.905  -1.657  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.117   2.209  -0.705  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.392   0.841   1.351  1.00  0.00           H  
HETATM   33  H7  UNL     1       7.257  -0.384   0.379  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.259  -0.845  -0.958  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.937  -1.012   0.803  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.904   1.326   0.789  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.260   1.438  -0.939  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.353   1.442   0.201  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.667   1.392  -1.531  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.525   0.630  -1.026  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.510  -0.777  -1.681  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.022  -1.458   0.656  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.725   0.441   1.855  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.963   1.506   0.757  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.298  -1.277   3.290  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.473  -0.844   3.258  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.779  -2.886   2.257  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.031  -3.930   2.769  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.728  -2.881  -0.182  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.949  -2.670   0.399  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.828  -1.080   1.128  1.00  0.00           H  
HETATM   52  H26 UNL     1      -4.832  -1.246  -1.926  1.00  0.00           H  
HETATM   53  H27 UNL     1      -4.224   0.388  -1.537  1.00  0.00           H  
HETATM   54  H28 UNL     1      -4.549  -0.094   0.910  1.00  0.00           H  
HETATM   55  H29 UNL     1      -5.135  -1.707   0.527  1.00  0.00           H  
HETATM   56  H30 UNL     1      -6.900  -0.873  -0.878  1.00  0.00           H  
HETATM   57  H31 UNL     1      -7.045  -0.301   0.821  1.00  0.00           H  
HETATM   58  H32 UNL     1      -6.035   1.233  -1.661  1.00  0.00           H  
HETATM   59  H33 UNL     1      -7.625   1.433  -0.794  1.00  0.00           H  
HETATM   60  H34 UNL     1      -6.267   4.306   0.374  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7    7    8
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   16   42
CONECT   11   12   13   43
CONECT   12   44
CONECT   13   14   45   46
CONECT   14   15   16   47
CONECT   15   48
CONECT   16   17   49
CONECT   17   18   50   51
CONECT   18   19   19   20
CONECT   20   21   52   53
CONECT   21   22   54   55
CONECT   22   23   56   57
CONECT   23   24   58   59
CONECT   24   25   25   26
CONECT   26   60
END

HMDB0247162
     RDKit          3D
6,15-Diketo-13,14-dihydro-PGF1alpha
 60 60  0  0  0  0  0  0  0  0999 V2000
    8.1988    2.0529   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    1.4105   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4526    0.3975    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617   -0.2720    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206    0.7058   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -0.0206   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -1.2189   -0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218    0.7359   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -0.1328   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -0.9281    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.0846    1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.8606    1.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -1.1255    2.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -2.4289    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -3.2924    2.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -1.9728    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -1.6718    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -1.1662   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -1.1340   -1.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555   -0.6696   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433   -0.6716    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504   -0.1853   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5397    1.1890   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567    2.2185    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875    1.9178    1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9187    3.5344   -0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    1.6593   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    1.9363    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1472    3.1322   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0261    0.9053   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1169    2.2088   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    0.8412    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567   -0.3842    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586   -0.8448   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371   -1.0123    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037    1.3256    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595    1.4379   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    1.4418    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    1.3924   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    0.6302   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -0.7768   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -1.4579    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    0.4414    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    1.5059    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -1.2773    3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -0.8442    3.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -2.8860    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -3.9296    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -2.8807   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -2.6704    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -1.0804    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317   -1.2461   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    0.3877   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491   -0.0937    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -1.7067    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9002   -0.8734   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0455   -0.3012    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347    1.2332   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6255    1.4330   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2668    4.3058    0.3745 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  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 16 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 26 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,15-Diketo-13,14-dihydro-PGF1a	Generator
6,15-Diketo-13,14-dihydro-PGF1α	Generator
7-[3,5-Dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoate	HMDB

Chemical Formula

C₂₀H₃₄O₆

Average Molecular Weight

370.486

Monoisotopic Molecular Weight

370.235538815

IUPAC Name

7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid

Traditional Name

7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)CCC1C(O)CC(O)C1CC(=O)CCCCC(O)=O

InChI Identifier

InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h16-19,23-24H,2-13H2,1H3,(H,25,26)

InChI Key

KBHLXKOKUVJZIS-UHFFFAOYSA-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
Keto fatty acid
Cyclopentanol
Fatty acid
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	2.25	ALOGPS
logP	2.21	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	98 m³·mol⁻¹	ChemAxon
Polarizability	42.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.956	30932474
DeepCCS	[M-H]-	195.598	30932474
DeepCCS	[M-2H]-	228.484	30932474
DeepCCS	[M+Na]+	204.049	30932474
AllCCS	[M+H]+	197.2	32859911
AllCCS	[M+H-H2O]+	194.7	32859911
AllCCS	[M+NH4]+	199.5	32859911
AllCCS	[M+Na]+	200.1	32859911
AllCCS	[M-H]-	195.0	32859911
AllCCS	[M+Na-2H]-	196.2	32859911
AllCCS	[M+HCOO]-	197.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,15-Diketo-13,14-dihydro-PGF1alpha	CCCCCC(=O)CCC1C(O)CC(O)C1CC(=O)CCCCC(O)=O	4707.4	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha	CCCCCC(=O)CCC1C(O)CC(O)C1CC(=O)CCCCC(O)=O	2463.1	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha	CCCCCC(=O)CCC1C(O)CC(O)C1CC(=O)CCCCC(O)=O	3000.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #1	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=O)CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2996.6	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #1	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=O)CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2995.4	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #1	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=O)CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3128.4	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #10	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3129.2	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #10	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3079.1	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #10	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3524.5	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #11	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3092.2	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #11	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3126.6	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #11	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3441.0	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #12	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3115.9	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #12	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3097.6	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #12	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3506.2	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #13	CCCCCC(=CCC1C(O)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3085.9	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #13	CCCCCC(=CCC1C(O)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3114.3	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #13	CCCCCC(=CCC1C(O)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3466.7	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #14	CCCCCC(=CCC1C(O)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3104.7	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #14	CCCCCC(=CCC1C(O)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3073.8	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #14	CCCCCC(=CCC1C(O)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3471.9	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #15	CCCCC=C(CCC1C(O)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3072.9	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #15	CCCCC=C(CCC1C(O)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3125.4	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #15	CCCCC=C(CCC1C(O)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3445.2	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #16	CCCCC=C(CCC1C(O)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3093.4	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #16	CCCCC=C(CCC1C(O)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3086.0	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #16	CCCCC=C(CCC1C(O)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3449.8	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #2	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=O)CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2998.1	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #2	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=O)CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3009.1	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #2	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=O)CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3095.1	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #3	CCCCCC(=O)CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3037.3	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #3	CCCCCC(=O)CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3004.5	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #3	CCCCCC(=O)CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3107.4	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #4	CCCCCC(=O)CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3024.8	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #4	CCCCCC(=O)CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2964.7	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #4	CCCCCC(=O)CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3126.8	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #5	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3138.1	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #5	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2974.4	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #5	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3336.6	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #6	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3147.4	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #6	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2932.7	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #6	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3354.9	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #7	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3127.2	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #7	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2989.5	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #7	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3311.5	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #8	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3133.3	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #8	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2950.4	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #8	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3330.5	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #9	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3103.3	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #9	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3110.7	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TMS,isomer #9	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3462.1	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,5TMS,isomer #1	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3079.8	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,5TMS,isomer #1	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3035.0	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,5TMS,isomer #1	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3093.5	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,5TMS,isomer #2	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3055.3	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,5TMS,isomer #2	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2996.9	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,5TMS,isomer #2	CCCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3110.2	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,5TMS,isomer #3	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3068.7	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,5TMS,isomer #3	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3050.9	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,5TMS,isomer #3	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3066.0	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,5TMS,isomer #4	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3056.5	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,5TMS,isomer #4	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3011.3	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,5TMS,isomer #4	CCCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3083.4	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #1	CCCCCC(=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC(=O)CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4011.8	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #1	CCCCCC(=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC(=O)CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3654.0	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #1	CCCCCC(=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC(=O)CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3426.6	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #10	CCCCCC(=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4092.6	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #10	CCCCCC(=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3738.4	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #10	CCCCCC(=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3683.0	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #11	CCCCC=C(CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4043.1	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #11	CCCCC=C(CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3775.9	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #11	CCCCC=C(CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3619.5	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #12	CCCCC=C(CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4062.6	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #12	CCCCC=C(CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3750.4	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #12	CCCCC=C(CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3668.9	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #13	CCCCCC(=CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4063.7	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #13	CCCCCC(=CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3771.1	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #13	CCCCCC(=CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3638.3	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #14	CCCCCC(=CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4077.5	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #14	CCCCCC(=CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3742.0	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #14	CCCCCC(=CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3642.4	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #15	CCCCC=C(CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4032.9	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #15	CCCCC=C(CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3776.9	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #15	CCCCC=C(CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3623.2	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #16	CCCCC=C(CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4053.4	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #16	CCCCC=C(CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3749.6	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #16	CCCCC=C(CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3627.0	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #2	CCCCC=C(CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC(=O)CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3980.9	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #2	CCCCC=C(CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC(=O)CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3662.1	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #2	CCCCC=C(CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC(=O)CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3405.4	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #3	CCCCCC(=O)CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4002.6	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #3	CCCCCC(=O)CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3661.2	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #3	CCCCCC(=O)CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3414.4	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #4	CCCCCC(=O)CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4011.1	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #4	CCCCCC(=O)CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3631.8	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #4	CCCCCC(=O)CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3426.0	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #5	CCCCCC(=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC(=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4104.1	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #5	CCCCCC(=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC(=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3634.1	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #5	CCCCCC(=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC(=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3562.2	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #6	CCCCCC(=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1C=C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4116.2	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #6	CCCCCC(=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1C=C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3605.1	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #6	CCCCCC(=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1C=C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3574.5	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #7	CCCCC=C(CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC(=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4082.0	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #7	CCCCC=C(CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC(=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3641.8	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #7	CCCCC=C(CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CC(=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3544.8	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #8	CCCCC=C(CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1C=C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4098.2	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #8	CCCCC=C(CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1C=C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3617.2	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #8	CCCCC=C(CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1C=C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3557.3	Standard polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #9	CCCCCC(=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4075.9	Semi standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #9	CCCCCC(=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3765.4	Standard non polar	33892256
6,15-Diketo-13,14-dihydro-PGF1alpha,4TBDMS,isomer #9	CCCCCC(=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3634.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fvl-6595000000-0aad3f57b186973cb2c4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	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 - 6,15-Diketo-13,14-dihydro-PGF1alpha 10V, Positive-QTOF	splash10-000i-0009000000-b8c610f13a9bc1458793	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha 20V, Positive-QTOF	splash10-000i-9348000000-cf8f9d4b97cfdff3f9c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha 40V, Positive-QTOF	splash10-052f-9100000000-85e5a6f3fd130acaebc8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha 10V, Negative-QTOF	splash10-0gc0-0009000000-a1d239b2624eecb84f0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha 20V, Negative-QTOF	splash10-0kui-1297000000-64bed4361aa425c0ed8c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,15-Diketo-13,14-dihydro-PGF1alpha 40V, Negative-QTOF	splash10-0a4i-9410000000-d0f09027c2ad4261f92e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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 but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

3788072

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4596253

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 6,15-Diketo-13,14-dihydro-PGF1alpha (HMDB0247162)

MOL for HMDB0247162 (6,15-Diketo-13,14-dihydro-PGF1alpha)

3D MOL for HMDB0247162 (6,15-Diketo-13,14-dihydro-PGF1alpha)

3D SDF for HMDB0247162 (6,15-Diketo-13,14-dihydro-PGF1alpha)

3D-SDF for HMDB0247162 (6,15-Diketo-13,14-dihydro-PGF1alpha)

PDB for HMDB0247162 (6,15-Diketo-13,14-dihydro-PGF1alpha)

3D PDB for HMDB0247162 (6,15-Diketo-13,14-dihydro-PGF1alpha)

SMILES for HMDB0247162 (6,15-Diketo-13,14-dihydro-PGF1alpha)

INCHI for HMDB0247162 (6,15-Diketo-13,14-dihydro-PGF1alpha)

Structure for HMDB0247162 (6,15-Diketo-13,14-dihydro-PGF1alpha)

3D Structure for HMDB0247162 (6,15-Diketo-13,14-dihydro-PGF1alpha)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra