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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:30 UTC

Update Date

2021-09-14 14:57:15 UTC

HMDB ID

HMDB0001979

Secondary Accession Numbers

HMDB01979

Metabolite Identification

Common Name

6,15-Diketo,13,14-dihydro-PGF1a

Description

6,15-diketo,13,14-dihydro-PGF1 alpha is a minor metabolite of prostacyclin (PGI2). Prostacyclin (PGI2) is one of the major vascular protectors against thrombosis and vasoconstriction, caused by thromboxane A(2). PGI2 inhibits platelet aggregation and vasoconstriction. PGI2 synthase (PGIS), a catalyst of PGI2 formation from prostaglandin H2, is widely distributed and predominantly found in vascular endothelial and smooth muscle cells. PGI2 plays an important cardioprotective role increasingly appreciated in recent years in light of adverse effects of COX-2 inhibitors in clinical trials. This cardioprotection is thought to be mediated, in part, by prostacyclin inhibition of platelet aggregation. Multiple lines of evidence suggest that prostacyclin additionally protects from cardiovascular disease by pleiotropic effects on vascular smooth muscle. PGI2 inhibits proliferation of cultured vascular SMCs by inhibiting cell cycle progression from G1 to S phase. Progression through G1 phase is regulated by the sequential activation of the G1 phase cyclin-dependent kinases (cdks). (PMID: 7000774 , 6231483 , 16303599 , 16533160 , 17073611 , 17164138 ).

Structure

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

  Mrv0541 02231219182D          

 26 26  0  0  1  0            999 V2000
   18.3599  -10.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7094   -8.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3637   -9.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2574   -5.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9990   -9.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4405   -8.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5899   -8.7978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2574   -8.3129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8449   -9.5825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9247   -8.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6699   -9.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8053   -8.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2574   -7.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1922   -9.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4075   -8.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9717   -7.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944   -9.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9717   -6.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0099   -9.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6863   -5.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6863   -5.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3968   -9.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4008   -4.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4008   -3.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6121   -9.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1152   -3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  6  0  0  0
  3 14  2  0  0  0  0
  4 18  2  0  0  0  0
  5 25  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0001979
     RDKit          3D
6,15-Diketo,13,14-dihydro-PGF1a
 58 58  0  0  0  0  0  0  0  0999 V2000
   -6.9537   -2.1340    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372   -0.9148    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967    0.1123    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7530    1.3887    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946    1.3280    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    0.7822   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    0.3850   -2.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    0.7032   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613    1.1156   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    1.0629   -1.1217 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5286    2.4170   -1.0188 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1333    2.7932   -2.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025    2.3324    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    1.2049    0.9609 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8481    0.8084    1.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    0.1892   -0.0660 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7184   -0.4824   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -1.3789   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -1.5901    1.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -2.0537   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371   -0.9738   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433   -0.3394    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755   -1.3161    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9978   -1.8843    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315   -1.5957   -0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6628   -2.8679    1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3625   -2.1525    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155   -3.0675    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8123   -2.0263    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0643   -0.6622    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199   -1.3149    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4711   -0.3374   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5857    0.3573    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694    1.9301    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036    2.1166   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    0.8916    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448    2.4061   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.2961   -2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010    1.5209    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233    0.6752   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    3.1562   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    2.0657   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    2.0638   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    3.2880    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    1.5472    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.5385    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.5302    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755   -1.0845   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370    0.3181   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661   -2.8680   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -2.4098   -1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -0.1679   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -1.4017   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    0.4945    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    0.1248    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272   -2.1182    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0084   -0.8098    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781   -2.9317    1.4377 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  2  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
  9 39  1  0
 10 40  1  6
 11 41  1  1
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  1
 15 46  1  0
 16 47  1  1
 17 48  1  0
 17 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END

  Mrv0541 02231219182D          

 26 26  0  0  1  0            999 V2000
   18.3599  -10.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7094   -8.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3637   -9.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2574   -5.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9990   -9.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4405   -8.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5899   -8.7978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2574   -8.3129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8449   -9.5825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9247   -8.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6699   -9.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8053   -8.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2574   -7.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1922   -9.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4075   -8.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9717   -7.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944   -9.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9717   -6.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0099   -9.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6863   -5.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6863   -5.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3968   -9.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4008   -4.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4008   -3.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6121   -9.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1152   -3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  6  0  0  0
  3 14  2  0  0  0  0
  4 18  2  0  0  0  0
  5 25  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001979

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/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/h10-11,16-19,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t16-,17-,18-,19+/m1/s1

> <INCHI_KEY>
VKPWUQVGTPVEMU-QVPQFPIISA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.4645

> <EXACT_MASS>
368.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.08802611643198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]-6-oxoheptanoic acid

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.2050968366666663

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.508386734407651

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.143944756013731

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8747383745957826

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
99.0981

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]-6-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001979
     RDKit          3D
6,15-Diketo,13,14-dihydro-PGF1a
 58 58  0  0  0  0  0  0  0  0999 V2000
   -6.9537   -2.1340    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372   -0.9148    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967    0.1123    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7530    1.3887    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946    1.3280    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    0.7822   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    0.3850   -2.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    0.7032   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613    1.1156   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    1.0629   -1.1217 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5286    2.4170   -1.0188 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1333    2.7932   -2.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025    2.3324    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    1.2049    0.9609 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8481    0.8084    1.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    0.1892   -0.0660 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7184   -0.4824   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -1.3789   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -1.5901    1.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -2.0537   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371   -0.9738   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433   -0.3394    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755   -1.3161    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9978   -1.8843    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315   -1.5957   -0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6628   -2.8679    1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3625   -2.1525    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155   -3.0675    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8123   -2.0263    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0643   -0.6622    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199   -1.3149    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4711   -0.3374   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5857    0.3573    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694    1.9301    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036    2.1166   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    0.8916    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448    2.4061   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.2961   -2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010    1.5209    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233    0.6752   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    3.1562   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    2.0657   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    2.0638   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    3.2880    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    1.5472    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.5385    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.5302    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755   -1.0845   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370    0.3181   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661   -2.8680   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -2.4098   -1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -0.1679   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -1.4017   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    0.4945    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    0.1248    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272   -2.1182    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0084   -0.8098    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781   -2.9317    1.4377 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  2  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
  9 39  1  0
 10 40  1  6
 11 41  1  1
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  1
 15 46  1  0
 16 47  1  1
 17 48  1  0
 17 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  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      34.272 -19.133   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      38.658 -15.947   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      32.412 -18.483   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      35.947 -10.897   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      24.265 -18.641   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      25.089 -16.104   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      34.701 -16.423   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.947 -15.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.177 -17.887   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.193 -16.423   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.717 -17.887   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.237 -15.947   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.947 -13.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.092 -16.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.627 -16.501   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.281 -13.207   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.483 -17.532   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.281 -11.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.018 -17.056   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.614 -10.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.614  -9.357   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.874 -18.086   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.948  -8.587   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.948  -7.047   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.409 -17.610   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      41.282  -6.277   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   14                                                            
CONECT    4   18                                                            
CONECT    5   25                                                            
CONECT    6   25                                                            
CONECT    7    8    9   12                                                  
CONECT    8    7   10   13                                                  
CONECT    9    1    7   11                                                  
CONECT   10    2    8   11                                                  
CONECT   11    9   10                                                       
CONECT   12    7   14                                                       
CONECT   13    8   16                                                       
CONECT   14    3   12   15                                                  
CONECT   15   14   17                                                       
CONECT   16   13   18                                                       
CONECT   17   15   19                                                       
CONECT   18    4   16   20                                                  
CONECT   19   17   22                                                       
CONECT   20   18   21                                                       
CONECT   21   20   23                                                       
CONECT   22   19   25                                                       
CONECT   23   21   24                                                       
CONECT   24   23   26                                                       
CONECT   25    5    6   22                                                  
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0001979
HETATM    1  C1  UNL     1      -6.954  -2.134   1.058  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.037  -0.915   1.247  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.497   0.112   0.277  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.753   1.389   0.287  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.295   1.328   0.003  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.915   0.782  -1.302  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.761   0.385  -2.117  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.501   0.703  -1.654  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.561   1.116  -0.825  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.105   1.063  -1.122  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.529   2.417  -1.019  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.133   2.793  -2.224  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.503   2.332   0.109  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.977   1.205   0.961  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.848   0.808   1.936  1.00  0.00           O  
HETATM   16  C13 UNL     1       0.608   0.189  -0.066  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.718  -0.482  -0.781  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.568  -1.379  -0.012  1.00  0.00           C  
HETATM   19  O4  UNL     1       2.371  -1.590   1.158  1.00  0.00           O  
HETATM   20  C16 UNL     1       3.710  -2.054  -0.682  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.737  -0.974  -0.954  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.143  -0.339   0.338  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.775  -1.316   1.267  1.00  0.00           C  
HETATM   24  C20 UNL     1       6.998  -1.884   0.706  1.00  0.00           C  
HETATM   25  O5  UNL     1       7.532  -1.596  -0.381  1.00  0.00           O  
HETATM   26  O6  UNL     1       7.663  -2.868   1.462  1.00  0.00           O  
HETATM   27  H1  UNL     1      -7.362  -2.153   0.018  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.416  -3.067   1.298  1.00  0.00           H  
HETATM   29  H3  UNL     1      -7.812  -2.026   1.768  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.064  -0.662   2.302  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.020  -1.315   0.957  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.471  -0.337  -0.733  1.00  0.00           H  
HETATM   33  H7  UNL     1      -7.586   0.357   0.439  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.869   1.930   1.269  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.204   2.117  -0.451  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.700   0.892   0.847  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.945   2.406  -0.004  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.175   0.296  -2.626  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.901   1.521   0.140  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.023   0.675  -2.126  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.297   3.156  -0.768  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.043   2.066  -2.887  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.500   2.064  -0.294  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.555   3.288   0.695  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.006   1.547   1.424  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.530   1.539   2.047  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.098  -0.530   0.373  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.276  -1.085  -1.617  1.00  0.00           H  
HETATM   49  H23 UNL     1       2.337   0.318  -1.267  1.00  0.00           H  
HETATM   50  H24 UNL     1       4.166  -2.868  -0.114  1.00  0.00           H  
HETATM   51  H25 UNL     1       3.362  -2.410  -1.694  1.00  0.00           H  
HETATM   52  H26 UNL     1       4.277  -0.168  -1.601  1.00  0.00           H  
HETATM   53  H27 UNL     1       5.600  -1.402  -1.509  1.00  0.00           H  
HETATM   54  H28 UNL     1       5.881   0.494   0.162  1.00  0.00           H  
HETATM   55  H29 UNL     1       4.228   0.125   0.815  1.00  0.00           H  
HETATM   56  H30 UNL     1       5.027  -2.118   1.509  1.00  0.00           H  
HETATM   57  H31 UNL     1       6.008  -0.810   2.254  1.00  0.00           H  
HETATM   58  H32 UNL     1       8.678  -2.932   1.438  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    9   38
CONECT    9   10   39
CONECT   10   11   16   40
CONECT   11   12   13   41
CONECT   12   42
CONECT   13   14   43   44
CONECT   14   15   16   45
CONECT   15   46
CONECT   16   17   47
CONECT   17   18   48   49
CONECT   18   19   19   20
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   25   25   26
CONECT   26   58
END

HMDB0001979
     RDKit          3D
6,15-Diketo,13,14-dihydro-PGF1a
 58 58  0  0  0  0  0  0  0  0999 V2000
   -6.9537   -2.1340    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372   -0.9148    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967    0.1123    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7530    1.3887    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946    1.3280    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    0.7822   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    0.3850   -2.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    0.7032   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613    1.1156   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    1.0629   -1.1217 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5286    2.4170   -1.0188 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1333    2.7932   -2.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025    2.3324    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    1.2049    0.9609 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8481    0.8084    1.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    0.1892   -0.0660 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7184   -0.4824   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -1.3789   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -1.5901    1.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -2.0537   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371   -0.9738   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433   -0.3394    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755   -1.3161    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9978   -1.8843    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315   -1.5957   -0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6628   -2.8679    1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3625   -2.1525    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155   -3.0675    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8123   -2.0263    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0643   -0.6622    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199   -1.3149    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4711   -0.3374   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5857    0.3573    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694    1.9301    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036    2.1166   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    0.8916    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448    2.4061   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.2961   -2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010    1.5209    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233    0.6752   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    3.1562   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    2.0657   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    2.0638   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    3.2880    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    1.5472    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.5385    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.5302    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755   -1.0845   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370    0.3181   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661   -2.8680   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -2.4098   -1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -0.1679   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -1.4017   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    0.4945    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    0.1248    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272   -2.1182    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0084   -0.8098    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781   -2.9317    1.4377 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  2  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
  9 39  1  0
 10 40  1  6
 11 41  1  1
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  1
 15 46  1  0
 16 47  1  1
 17 48  1  0
 17 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,15-Dioxo-9S,11R-dihydroxy-13E-prostenoic acid	ChEBI
6,15DK,13,14DH-PGF1a	ChEBI
6,15-Dioxo-9S,11R-dihydroxy-13E-prostenoate	Generator
6,15-diketo,13,14-dihydro-PGF1alpha	HMDB
6,15-diketo-13,14-dihydro-PGF1a	HMDB
6,15-Diketo,13,14-dihydroprostaglandin F1a	Generator, HMDB
6,15-Diketo,13,14-dihydroprostaglandin F1α	Generator, HMDB

Chemical Formula

C₂₀H₃₂O₆

Average Molecular Weight

368.4645

Monoisotopic Molecular Weight

368.219888756

IUPAC Name

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]-6-oxoheptanoic acid

Traditional Name

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]-6-oxoheptanoic acid

CAS Registry Number

63446-59-3

SMILES

CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O

InChI Identifier

InChI=1S/C20H32O6/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/h10-11,16-19,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t16-,17-,18-,19+/m1/s1

InChI Key

VKPWUQVGTPVEMU-QVPQFPIISA-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
Alpha,beta-unsaturated ketone
Cyclic alcohol
Enone
Acryloyl-group
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

prostaglandins Falpha (CHEBI:72595 )
Prostaglandins (LMFA03010013 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0001979)

Cellular substructure

Organ

Liver (HMDB: HMDB0001979)
Kidney (HMDB: HMDB0001979)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0001979)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0001979)

Source

Endogenous

Endogenous (HMDB: HMDB0001979)

Animal

Animal (HMDB: HMDB0001979)

Exogenous

Food

Food (HMDB: HMDB0001979)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0001979)

Modulator

Immunomodulator (HMDB: HMDB0001979)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0001979)

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	0.16 g/L	ALOGPS
logP	2.04	ALOGPS
logP	2.21	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.14	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	13	ChemAxon
Refractivity	99.1 m³·mol⁻¹	ChemAxon
Polarizability	41.09 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
AllCCS	[M+H]+	195.669	32859911
AllCCS	[M-H]-	193.527	32859911
DeepCCS	[M+H]+	201.024	30932474
DeepCCS	[M-H]-	198.628	30932474
DeepCCS	[M-2H]-	231.832	30932474
DeepCCS	[M+Na]+	206.93	30932474
AllCCS	[M+H]+	195.7	32859911
AllCCS	[M+H-H2O]+	193.1	32859911
AllCCS	[M+NH4]+	198.0	32859911
AllCCS	[M+Na]+	198.7	32859911
AllCCS	[M-H]-	193.5	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	196.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,15-Diketo,13,14-dihydro-PGF1a	CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O	4830.1	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a	CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O	2728.7	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a	CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O	3042.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6,15-Diketo,13,14-dihydro-PGF1a,1TMS,isomer #1	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O	2866.7	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,1TMS,isomer #2	CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O	2858.6	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,1TMS,isomer #3	CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C	2958.6	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,1TMS,isomer #4	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O)O[Si](C)(C)C	3274.0	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,1TMS,isomer #5	CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C	3070.9	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,1TMS,isomer #6	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C)[C@@H](O)C[C@H]1O	3006.6	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TMS,isomer #1	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O	2832.1	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TMS,isomer #10	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3222.7	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TMS,isomer #11	CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3032.3	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TMS,isomer #12	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C[C@H]1O	2996.3	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TMS,isomer #13	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3358.4	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TMS,isomer #14	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C)[C@@H](O)C[C@H]1O)O[Si](C)(C)C	3319.0	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TMS,isomer #2	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C	2835.0	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TMS,isomer #3	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O)O[Si](C)(C)C	3171.4	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TMS,isomer #4	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C	2971.0	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TMS,isomer #5	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C	2966.9	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TMS,isomer #6	CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C	2837.9	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TMS,isomer #7	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O)O[Si](C)(C)C	3147.5	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TMS,isomer #8	CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C	2982.6	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TMS,isomer #9	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O	2964.5	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TMS,isomer #1	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C	2792.0	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TMS,isomer #10	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3107.6	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TMS,isomer #11	CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2927.5	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TMS,isomer #12	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O	2912.5	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TMS,isomer #13	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3269.3	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TMS,isomer #14	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O)O[Si](C)(C)C	3258.7	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TMS,isomer #15	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3306.1	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TMS,isomer #16	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C[C@H]1O)O[Si](C)(C)C	3283.2	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TMS,isomer #2	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O)O[Si](C)(C)C	3142.3	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TMS,isomer #3	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C	2925.2	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TMS,isomer #4	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C	2941.0	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TMS,isomer #5	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3129.4	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TMS,isomer #6	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2923.4	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TMS,isomer #7	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C	2918.6	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TMS,isomer #8	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3278.7	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TMS,isomer #9	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	3266.9	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #1	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3110.1	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #1	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2876.9	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #1	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3203.7	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #2	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2905.0	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #2	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2888.3	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #2	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3079.1	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #3	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C	2912.3	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #3	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C	2837.0	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #3	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C	3102.1	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #4	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3232.2	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #4	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2846.1	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #4	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3425.3	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #5	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	3238.7	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #5	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	2787.9	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #5	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	3442.3	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #6	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3224.1	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #6	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2904.2	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #6	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3382.3	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #7	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	3219.4	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #7	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	2864.1	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #7	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	3500.2	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #8	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3208.5	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #8	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2926.1	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #8	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3482.5	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #9	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O)O[Si](C)(C)C	3203.3	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #9	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O)O[Si](C)(C)C	2860.3	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TMS,isomer #9	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O)O[Si](C)(C)C	3487.1	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,5TMS,isomer #1	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3173.3	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,5TMS,isomer #1	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2876.6	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,5TMS,isomer #1	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3158.8	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,5TMS,isomer #2	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	3186.3	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,5TMS,isomer #2	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	2821.5	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,5TMS,isomer #2	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	3174.4	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,1TBDMS,isomer #1	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O	3105.8	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,1TBDMS,isomer #2	CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O	3110.8	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,1TBDMS,isomer #3	CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C(C)(C)C	3258.2	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,1TBDMS,isomer #4	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3533.0	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,1TBDMS,isomer #5	CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3332.9	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,1TBDMS,isomer #6	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]1O	3257.3	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TBDMS,isomer #1	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O	3326.7	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TBDMS,isomer #10	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3756.7	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TBDMS,isomer #11	CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3559.8	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TBDMS,isomer #12	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]1O	3502.2	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TBDMS,isomer #13	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3833.1	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TBDMS,isomer #14	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]1O)O[Si](C)(C)C(C)(C)C	3776.5	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TBDMS,isomer #2	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C(C)(C)C	3352.7	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TBDMS,isomer #3	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3645.0	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TBDMS,isomer #4	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3447.6	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TBDMS,isomer #5	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C	3422.1	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TBDMS,isomer #6	CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C(C)(C)C	3355.5	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TBDMS,isomer #7	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3619.3	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TBDMS,isomer #8	CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3451.8	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,2TBDMS,isomer #9	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O	3425.3	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TBDMS,isomer #1	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C(C)(C)C	3552.7	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TBDMS,isomer #10	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3853.6	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TBDMS,isomer #11	CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3668.0	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TBDMS,isomer #12	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O	3633.2	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TBDMS,isomer #13	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3937.5	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TBDMS,isomer #14	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O)O[Si](C)(C)C(C)(C)C	3898.7	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TBDMS,isomer #15	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=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	3999.4	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TBDMS,isomer #16	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]1O)O[Si](C)(C)C(C)(C)C	3972.8	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TBDMS,isomer #2	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3813.6	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TBDMS,isomer #3	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3647.2	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TBDMS,isomer #4	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C	3630.3	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TBDMS,isomer #5	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3878.5	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TBDMS,isomer #6	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3677.8	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TBDMS,isomer #7	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C	3622.9	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TBDMS,isomer #8	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3950.7	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,3TBDMS,isomer #9	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3912.6	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #1	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4018.0	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #1	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3505.7	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #1	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3462.8	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #2	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3828.3	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #2	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3544.3	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #2	CCCCCC(=O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3365.0	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #3	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C	3789.9	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #3	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C	3493.3	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #3	CCCCCC(=O)/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C	3375.0	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #4	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4092.1	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #4	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3492.4	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #4	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3614.1	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #5	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](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	4059.1	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #5	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](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	3436.8	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #5	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](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	3624.2	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #6	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(=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	4119.3	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #6	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(=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	3549.3	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #6	CCCCC=C(/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(=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	3578.9	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #7	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4080.9	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #7	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3504.6	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #7	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3667.1	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #8	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=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	4097.0	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #8	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=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	3566.7	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #8	CCCCC=C(/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=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	3650.0	Standard polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #9	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O)O[Si](C)(C)C(C)(C)C	4075.0	Semi standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #9	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O)O[Si](C)(C)C(C)(C)C	3502.2	Standard non polar	33892256
6,15-Diketo,13,14-dihydro-PGF1a,4TBDMS,isomer #9	CCCCC=C(/C=C/[C@@H]1[C@@H](C=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O)O[Si](C)(C)C(C)(C)C	3651.7	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-PGF1a GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g4r-3976000000-5bc2fe04581b9244d5b1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo,13,14-dihydro-PGF1a GC-MS (3 TMS) - 70eV, Positive	splash10-01b9-3543390000-25f79f833097c2d10877	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,15-Diketo,13,14-dihydro-PGF1a 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 - 6,15-Diketo,13,14-dihydro-PGF1a 10V, Positive-QTOF	splash10-0ue9-0019000000-8dca4677737c527f6a76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,15-Diketo,13,14-dihydro-PGF1a 20V, Positive-QTOF	splash10-05ai-5279000000-1dac7223ee81fe387bed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,15-Diketo,13,14-dihydro-PGF1a 40V, Positive-QTOF	splash10-059x-9341000000-25a9ad4937aaf25954d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,15-Diketo,13,14-dihydro-PGF1a 10V, Negative-QTOF	splash10-014i-0019000000-4147d0867aae1ef5ae18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,15-Diketo,13,14-dihydro-PGF1a 20V, Negative-QTOF	splash10-0aos-2297000000-13fed642b0d2cab3f6f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,15-Diketo,13,14-dihydro-PGF1a 40V, Negative-QTOF	splash10-0a4i-9541000000-2003f43a0d54db7a4ba5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,15-Diketo,13,14-dihydro-PGF1a 10V, Positive-QTOF	splash10-0fsi-0029000000-aaf0f6611d057ef21a2e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,15-Diketo,13,14-dihydro-PGF1a 20V, Positive-QTOF	splash10-001i-9245000000-ac182ababaf86b60a84b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,15-Diketo,13,14-dihydro-PGF1a 40V, Positive-QTOF	splash10-052f-9100000000-99e5e4b43a6bcead6898	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,15-Diketo,13,14-dihydro-PGF1a 10V, Negative-QTOF	splash10-015a-0019000000-3e129a5512a3b7a729d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,15-Diketo,13,14-dihydro-PGF1a 20V, Negative-QTOF	splash10-103a-1395000000-170923c227f1323cc7f0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,15-Diketo,13,14-dihydro-PGF1a 40V, Negative-QTOF	splash10-0a6r-9510000000-0487a84aaa4798546500	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

FDB022777

KNApSAcK ID

Not Available

Chemspider ID

4446160

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283033

PDB ID

Not Available

ChEBI ID

72595

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

Rosenkranz B, Fischer C, Weimer KE, Frolich JC: Metabolism of prostacyclin and 6-keto-prostaglandin F1 alpha in man. J Biol Chem. 1980 Nov 10;255(21):10194-8. [PubMed:7000774 ]
FitzGerald GA, Smith B, Pedersen AK, Brash AR: Increased prostacyclin biosynthesis in patients with severe atherosclerosis and platelet activation. N Engl J Med. 1984 Apr 26;310(17):1065-8. [PubMed:6231483 ]
Kothapalli D, Flores-Stewart SA, Assoian RK: Antimitogenic effects of prostacyclin on the G1 phase cyclin-dependent kinases. Prostaglandins Other Lipid Mediat. 2005 Dec;78(1-4):3-13. Epub 2005 May 31. [PubMed:16303599 ]
Ruan KH, Dogne JM: Implications of the molecular basis of prostacyclin biosynthesis and signaling in pharmaceutical designs. Curr Pharm Des. 2006;12(8):925-41. [PubMed:16533160 ]
Nakayama T: Prostacyclin analogues: prevention of cardiovascular diseases. Cardiovasc Hematol Agents Med Chem. 2006 Oct;4(4):351-9. [PubMed:17073611 ]
Fetalvero KM, Martin KA, Hwa J: Cardioprotective prostacyclin signaling in vascular smooth muscle. Prostaglandins Other Lipid Mediat. 2007 Jan;82(1-4):109-18. Epub 2006 Jul 7. [PubMed:17164138 ]

Showing metabocard for 6,15-Diketo,13,14-dihydro-PGF1a (HMDB0001979)

MOL for HMDB0001979 (6,15-Diketo,13,14-dihydro-PGF1a)

3D MOL for HMDB0001979 (6,15-Diketo,13,14-dihydro-PGF1a)

3D SDF for HMDB0001979 (6,15-Diketo,13,14-dihydro-PGF1a)

3D-SDF for HMDB0001979 (6,15-Diketo,13,14-dihydro-PGF1a)

PDB for HMDB0001979 (6,15-Diketo,13,14-dihydro-PGF1a)

3D PDB for HMDB0001979 (6,15-Diketo,13,14-dihydro-PGF1a)

SMILES for HMDB0001979 (6,15-Diketo,13,14-dihydro-PGF1a)

INCHI for HMDB0001979 (6,15-Diketo,13,14-dihydro-PGF1a)

Structure for HMDB0001979 (6,15-Diketo,13,14-dihydro-PGF1a)

3D Structure for HMDB0001979 (6,15-Diketo,13,14-dihydro-PGF1a)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra