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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-02 17:25:00 UTC

Update Date

2022-03-07 02:51:21 UTC

HMDB ID

HMDB0012109

Secondary Accession Numbers

HMDB12109

Metabolite Identification

Common Name

5,6-Dihydroxyprostaglandin F1a

Description

Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways.

Structure

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


  Mrv0541 02241203392D          

 27 27  0  0  1  0            999 V2000
   20.7863  -12.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4393  -11.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5814   -8.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5974  -10.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118   -9.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3131  -10.9684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0668  -10.6328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3994  -11.7889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.6189  -11.2459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2064  -11.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5987  -10.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2383   -9.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8842  -10.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0230   -9.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1697  -10.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1945   -8.7640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4553  -10.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9791   -8.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1506   -7.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7408  -10.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9353   -7.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0263  -10.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1068   -6.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8914   -6.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118  -10.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1697   -9.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8842  -11.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  6  0  0  0
 16  3  1  1  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  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
 15 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END

HMDB0012109
     RDKit          3D
5,6-Dihydroxyprostaglandin F1a
 63 63  0  0  0  0  0  0  0  0999 V2000
    4.0945    3.5906   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    3.5606   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    2.4722    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    1.0926   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    0.1085    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -1.3168    0.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7933   -1.3692   -0.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546   -1.7152   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -2.2716    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -2.6655   -0.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0688   -4.1249    0.2203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2656   -4.8739   -0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -4.1816    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768   -2.7629    1.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0756   -2.4854    2.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -1.9167    0.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0593   -1.9087   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685   -1.2369    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -1.3382   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    0.2322    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.4182    1.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    0.9203   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    2.4109   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746    3.1000   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    4.5473    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396    5.0252   -0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264    5.4566    0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    4.6356   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193    3.2169   -1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    3.0097   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    4.5193   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    3.4766   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    2.6634    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    2.4904    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    0.8851   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160    1.0163   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.3985    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895    0.2550    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -1.9558    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -1.2701   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669   -1.5641   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -2.4430    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650   -2.4790   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -4.5828    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -5.7107   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -4.9206    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -4.4590    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -2.6909    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563   -3.3412    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.8962    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -2.9994   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -1.5028   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -1.7000    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747   -2.2696   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    0.6257    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    1.1888    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    0.5161   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    0.7341   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    2.8075   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    2.6902    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    3.0154   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    2.7508    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746    5.1221    0.7240 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  1  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  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 16 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  1
  7 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  6
 11 44  1  1
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  1
 15 49  1  0
 16 50  1  1
 17 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 27 63  1  0
M  END


  Mrv0541 02241203392D          

 27 27  0  0  1  0            999 V2000
   20.7863  -12.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4393  -11.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5814   -8.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5974  -10.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118   -9.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3131  -10.9684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0668  -10.6328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3994  -11.7889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.6189  -11.2459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2064  -11.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5987  -10.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2383   -9.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8842  -10.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0230   -9.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1697  -10.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1945   -8.7640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4553  -10.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9791   -8.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1506   -7.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7408  -10.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9353   -7.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0263  -10.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1068   -6.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8914   -6.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118  -10.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1697   -9.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8842  -11.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  6  0  0  0
 16  3  1  1  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  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
 15 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012109

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O7/c1-2-3-4-6-13(21)9-10-14-15(18(24)12-17(14)23)11-19(25)16(22)7-5-8-20(26)27/h9-10,13-19,21-25H,2-8,11-12H2,1H3,(H,26,27)/b10-9+/t13-,14+,15+,16?,17+,18-,19?/m0/s1

> <INCHI_KEY>
SAAOVBGAFHJPIF-NYNACFBQSA-N

> <FORMULA>
C20H36O7

> <MOLECULAR_WEIGHT>
388.4956

> <EXACT_MASS>
388.246103506

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.112408967232014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.5113539399999993

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.807784416932432

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.136274044037547

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263155845122892

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
102.3851

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012109
     RDKit          3D
5,6-Dihydroxyprostaglandin F1a
 63 63  0  0  0  0  0  0  0  0999 V2000
    4.0945    3.5906   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    3.5606   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    2.4722    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    1.0926   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    0.1085    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -1.3168    0.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7933   -1.3692   -0.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546   -1.7152   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -2.2716    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -2.6655   -0.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0688   -4.1249    0.2203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2656   -4.8739   -0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -4.1816    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768   -2.7629    1.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0756   -2.4854    2.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -1.9167    0.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0593   -1.9087   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685   -1.2369    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -1.3382   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    0.2322    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.4182    1.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    0.9203   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    2.4109   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746    3.1000   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    4.5473    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396    5.0252   -0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264    5.4566    0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    4.6356   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193    3.2169   -1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    3.0097   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    4.5193   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    3.4766   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    2.6634    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    2.4904    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    0.8851   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160    1.0163   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.3985    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895    0.2550    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -1.9558    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -1.2701   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669   -1.5641   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -2.4430    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650   -2.4790   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -4.5828    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -5.7107   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -4.9206    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -4.4590    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -2.6909    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563   -3.3412    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.8962    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -2.9994   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -1.5028   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -1.7000    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747   -2.2696   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    0.6257    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    1.1888    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    0.5161   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    0.7341   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    2.8075   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    2.6902    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    3.0154   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    2.7508    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746    5.1221    0.7240 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  1  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  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 16 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  1
  7 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  6
 11 44  1  1
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  1
 15 49  1  0
 16 50  1  1
 17 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 27 63  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      38.801 -23.036   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      43.753 -20.831   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      42.152 -15.329   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      29.115 -20.474   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.449 -18.164   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      39.784 -20.474   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.191 -19.848   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.946 -22.006   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.222 -20.992   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.452 -22.326   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.451 -19.704   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.511 -18.342   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.117 -20.474   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.976 -17.866   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.783 -19.704   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      43.296 -16.359   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.450 -20.474   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.761 -15.883   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      45.081 -14.377   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.116 -19.704   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.546 -13.901   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.782 -20.474   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.866 -12.395   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.331 -11.919   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.449 -19.704   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      35.783 -18.164   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      37.117 -22.014   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   16                                                            
CONECT    4   25                                                            
CONECT    5   25                                                            
CONECT    6    7    8   11                                                  
CONECT    7    6    9   12                                                  
CONECT    8    1    6   10                                                  
CONECT    9    2    7   10                                                  
CONECT   10    8    9                                                       
CONECT   11    6   13                                                       
CONECT   12    7   14                                                       
CONECT   13   11   15   27                                                  
CONECT   14   12   16                                                       
CONECT   15   13   17   26                                                  
CONECT   16    3   14   18                                                  
CONECT   17   15   20                                                       
CONECT   18   16   19                                                       
CONECT   19   18   21                                                       
CONECT   20   17   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   25                                                       
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25    4    5   22                                                  
CONECT   26   15                                                            
CONECT   27   13                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0012109
HETATM    1  C1  UNL     1       4.095   3.591  -2.054  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.200   3.561  -0.853  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.583   2.472   0.127  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.508   1.093  -0.511  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.918   0.109   0.592  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.884  -1.317   0.080  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.793  -1.369  -0.991  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.555  -1.715  -0.393  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.618  -2.272   0.376  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.275  -2.665  -0.135  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.069  -4.125   0.220  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.266  -4.874  -0.905  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.988  -4.182   1.284  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.977  -2.763   1.849  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.076  -2.485   2.624  1.00  0.00           O  
HETATM   16  C13 UNL     1      -0.838  -1.917   0.613  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.059  -1.909  -0.253  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.268  -1.237   0.294  1.00  0.00           C  
HETATM   19  O4  UNL     1      -4.328  -1.338  -0.679  1.00  0.00           O  
HETATM   20  C16 UNL     1      -3.099   0.232   0.576  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.136   0.418   1.541  1.00  0.00           O  
HETATM   22  C17 UNL     1      -2.747   0.920  -0.727  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.556   2.411  -0.553  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.775   3.100  -0.034  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.463   4.547   0.092  1.00  0.00           C  
HETATM   26  O6  UNL     1      -2.340   5.025  -0.208  1.00  0.00           O  
HETATM   27  O7  UNL     1      -4.426   5.457   0.561  1.00  0.00           O  
HETATM   28  H1  UNL     1       4.210   4.636  -2.379  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.119   3.217  -1.802  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.681   3.010  -2.913  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.293   4.519  -0.322  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.153   3.477  -1.200  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.605   2.663   0.458  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.834   2.490   0.938  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.506   0.885  -0.889  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.216   1.016  -1.350  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.952   0.398   0.868  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.289   0.255   1.493  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.300  -1.956   0.869  1.00  0.00           H  
HETATM   40  H13 UNL     1       4.338  -1.270  -1.869  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.267  -1.564  -1.442  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.849  -2.443   1.418  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.165  -2.479  -1.204  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.996  -4.583   0.635  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.259  -5.711  -0.973  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.707  -4.921   2.071  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.987  -4.459   0.914  1.00  0.00           H  
HETATM   48  H21 UNL     1      -0.020  -2.691   2.411  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.456  -3.341   2.969  1.00  0.00           H  
HETATM   50  H23 UNL     1      -0.499  -0.896   0.846  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.295  -2.999  -0.476  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.838  -1.503  -1.279  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.692  -1.700   1.190  1.00  0.00           H  
HETATM   54  H27 UNL     1      -4.675  -2.270  -0.662  1.00  0.00           H  
HETATM   55  H28 UNL     1      -4.050   0.626   1.000  1.00  0.00           H  
HETATM   56  H29 UNL     1      -1.552   1.189   1.395  1.00  0.00           H  
HETATM   57  H30 UNL     1      -1.778   0.516  -1.064  1.00  0.00           H  
HETATM   58  H31 UNL     1      -3.491   0.734  -1.507  1.00  0.00           H  
HETATM   59  H32 UNL     1      -2.381   2.807  -1.596  1.00  0.00           H  
HETATM   60  H33 UNL     1      -1.677   2.690   0.025  1.00  0.00           H  
HETATM   61  H34 UNL     1      -4.613   3.015  -0.782  1.00  0.00           H  
HETATM   62  H35 UNL     1      -4.102   2.751   0.951  1.00  0.00           H  
HETATM   63  H36 UNL     1      -5.375   5.122   0.724  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7    8   39
CONECT    7   40
CONECT    8    9    9   41
CONECT    9   10   42
CONECT   10   11   16   43
CONECT   11   12   13   44
CONECT   12   45
CONECT   13   14   46   47
CONECT   14   15   16   48
CONECT   15   49
CONECT   16   17   50
CONECT   17   18   51   52
CONECT   18   19   20   53
CONECT   19   54
CONECT   20   21   22   55
CONECT   21   56
CONECT   22   23   57   58
CONECT   23   24   59   60
CONECT   24   25   61   62
CONECT   25   26   26   27
CONECT   27   63
END

HMDB0012109
     RDKit          3D
5,6-Dihydroxyprostaglandin F1a
 63 63  0  0  0  0  0  0  0  0999 V2000
    4.0945    3.5906   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    3.5606   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    2.4722    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    1.0926   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    0.1085    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -1.3168    0.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7933   -1.3692   -0.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546   -1.7152   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -2.2716    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -2.6655   -0.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0688   -4.1249    0.2203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2656   -4.8739   -0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -4.1816    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768   -2.7629    1.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0756   -2.4854    2.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -1.9167    0.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0593   -1.9087   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685   -1.2369    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -1.3382   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    0.2322    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.4182    1.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    0.9203   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    2.4109   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746    3.1000   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    4.5473    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396    5.0252   -0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264    5.4566    0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    4.6356   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193    3.2169   -1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    3.0097   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    4.5193   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    3.4766   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    2.6634    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    2.4904    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    0.8851   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160    1.0163   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.3985    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895    0.2550    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -1.9558    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -1.2701   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669   -1.5641   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -2.4430    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650   -2.4790   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -4.5828    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -5.7107   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -4.9206    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -4.4590    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -2.6909    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563   -3.3412    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.8962    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -2.9994   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -1.5028   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -1.7000    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747   -2.2696   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    0.6257    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    1.1888    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    0.5161   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    0.7341   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    2.8075   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    2.6902    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    3.0154   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    2.7508    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746    5.1221    0.7240 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  1  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  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 16 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  1
  7 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  6
 11 44  1  1
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  1
 15 49  1  0
 16 50  1  1
 17 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 27 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,6-Hydroxyprostaglandin F1alpha	HMDB
Prostaglandins	HMDB
5,6-Dihydroxyprostaglandin F1	MeSH, HMDB
5,6-DH-PGF1	MeSH, HMDB
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-5,6-dihydroxyheptanoate	Generator, HMDB

Chemical Formula

C₂₀H₃₆O₇

Average Molecular Weight

388.4956

Monoisotopic Molecular Weight

388.246103506

IUPAC Name

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

Traditional Name

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

CAS Registry Number

11000-26-3

SMILES

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

InChI Identifier

InChI=1S/C20H36O7/c1-2-3-4-6-13(21)9-10-14-15(18(24)12-17(14)23)11-19(25)16(22)7-5-8-20(26)27/h9-10,13-19,21-25H,2-8,11-12H2,1H3,(H,26,27)/b10-9+/t13-,14+,15+,16?,17+,18-,19?/m0/s1

InChI Key

SAAOVBGAFHJPIF-NYNACFBQSA-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
Fatty alcohol
Hydroxy fatty acid
Cyclopentanol
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0012109)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0012109)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012109)

Source

Endogenous

Endogenous (HMDB: HMDB0012109)

Animal

Animal (HMDB: HMDB0012109)

Exogenous

Food

Food (HMDB: HMDB0012109)

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)

Exogenous (HMDB: HMDB0012109)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0012109)

Modulator

Immunomodulator (HMDB: HMDB0012109)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012109)

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	1.4 g/L	ALOGPS
logP	1.14	ALOGPS
logP	0.51	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	102.39 m³·mol⁻¹	ChemAxon
Polarizability	44.11 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	192.688	31661259
DarkChem	[M-H]-	194.778	31661259
DeepCCS	[M+H]+	205.636	30932474
DeepCCS	[M-H]-	203.24	30932474
DeepCCS	[M-2H]-	236.337	30932474
DeepCCS	[M+Na]+	211.549	30932474
AllCCS	[M+H]+	202.3	32859911
AllCCS	[M+H-H2O]+	199.9	32859911
AllCCS	[M+NH4]+	204.5	32859911
AllCCS	[M+Na]+	205.2	32859911
AllCCS	[M-H]-	197.5	32859911
AllCCS	[M+Na-2H]-	198.7	32859911
AllCCS	[M+HCOO]-	200.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.17 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6081 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.2 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	195.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2019.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	181.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	123.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	133.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	376.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	390.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	333.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	772.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	386.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1196.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	242.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	514.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	237.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	169.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,6-Dihydroxyprostaglandin F1a	CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(O)=O	4970.4	Standard polar	33892256
5,6-Dihydroxyprostaglandin F1a	CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(O)=O	2942.1	Standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a	CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(O)=O	3204.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,6-Dihydroxyprostaglandin F1a,1TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(=O)O)O[Si](C)(C)C	3272.8	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,1TMS,isomer #2	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(=O)O	3175.7	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,1TMS,isomer #3	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O)C(O)CCCC(=O)O	3155.2	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,1TMS,isomer #4	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C)C(O)CCCC(=O)O	3211.3	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,1TMS,isomer #5	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(CCCC(=O)O)O[Si](C)(C)C	3257.0	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,1TMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(=O)O[Si](C)(C)C	3212.5	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(=O)O)O[Si](C)(C)C	3136.1	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TMS,isomer #10	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O[Si](C)(C)C)C(O)CCCC(=O)O	3116.8	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TMS,isomer #11	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O)C(CCCC(=O)O)O[Si](C)(C)C	3122.6	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TMS,isomer #12	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O)C(O)CCCC(=O)O[Si](C)(C)C	3121.0	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TMS,isomer #13	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C)C(CCCC(=O)O)O[Si](C)(C)C	3208.7	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C)C(O)CCCC(=O)O[Si](C)(C)C	3164.7	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TMS,isomer #15	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3187.6	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O)C(O)CCCC(=O)O)O[Si](C)(C)C	3141.0	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C)C(O)CCCC(=O)O)O[Si](C)(C)C	3200.3	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3243.0	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3210.6	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TMS,isomer #6	CCCCC[C@H](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)C(O)CCCC(=O)O	3111.2	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TMS,isomer #7	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C)C(O)CCCC(=O)O	3129.8	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TMS,isomer #8	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(O)C(CCCC(=O)O)O[Si](C)(C)C	3141.1	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(=O)O[Si](C)(C)C	3138.6	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O)C(O)CCCC(=O)O)O[Si](C)(C)C	3031.3	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #10	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3140.5	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #11	CCCCC[C@H](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[Si](C)(C)C)C(O)CCCC(=O)O	3059.7	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #12	CCCCC[C@H](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)C(CCCC(=O)O)O[Si](C)(C)C	3047.9	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #13	CCCCC[C@H](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)C(O)CCCC(=O)O[Si](C)(C)C	3036.9	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C)C(CCCC(=O)O)O[Si](C)(C)C	3107.6	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #15	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C)C(O)CCCC(=O)O[Si](C)(C)C	3058.4	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #16	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(O)C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3059.5	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #17	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O[Si](C)(C)C)C(CCCC(=O)O)O[Si](C)(C)C	3097.4	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #18	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O[Si](C)(C)C)C(O)CCCC(=O)O[Si](C)(C)C	3048.4	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #19	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O)C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3045.4	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C)C(O)CCCC(=O)O)O[Si](C)(C)C	3087.2	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #20	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C)C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3134.2	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(O)C(CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3086.2	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3044.4	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O[Si](C)(C)C)C(O)CCCC(=O)O)O[Si](C)(C)C	3091.3	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #6	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O)C(CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3081.3	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O)C(O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3053.6	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #8	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C)C(CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3179.5	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TMS,isomer #9	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C)C(O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3119.4	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O[Si](C)(C)C)C(O)CCCC(=O)O)O[Si](C)(C)C	3021.3	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TMS,isomer #10	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C)C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3083.1	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TMS,isomer #11	CCCCC[C@H](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[Si](C)(C)C)C(CCCC(=O)O)O[Si](C)(C)C	3046.7	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TMS,isomer #12	CCCCC[C@H](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[Si](C)(C)C)C(O)CCCC(=O)O[Si](C)(C)C	2996.1	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TMS,isomer #13	CCCCC[C@H](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)C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2987.2	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C)C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3041.7	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TMS,isomer #15	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O[Si](C)(C)C)C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3031.8	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O)C(CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3010.6	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O)C(O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2981.4	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C)C(CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3069.3	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C)C(O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3002.1	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TMS,isomer #6	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(O)C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3016.6	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O[Si](C)(C)C)C(CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3069.4	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TMS,isomer #8	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O[Si](C)(C)C)C(O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3009.2	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TMS,isomer #9	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O)C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3014.6	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,5TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O[Si](C)(C)C)C(CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3027.5	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,5TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O[Si](C)(C)C)C(O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2984.7	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,5TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O)C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2981.5	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,5TMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C)C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3001.4	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,5TMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O[Si](C)(C)C)C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3008.1	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,5TMS,isomer #6	CCCCC[C@H](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[Si](C)(C)C)C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2993.9	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,6TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC(O[Si](C)(C)C)C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2987.9	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,1TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3508.5	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,1TBDMS,isomer #2	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(=O)O	3394.2	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,1TBDMS,isomer #3	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O)C(O)CCCC(=O)O	3375.6	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,1TBDMS,isomer #4	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(O)CCCC(=O)O	3470.7	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,1TBDMS,isomer #5	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3513.1	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,1TBDMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(=O)O[Si](C)(C)C(C)(C)C	3476.6	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3598.5	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TBDMS,isomer #10	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(O)CCCC(=O)O	3558.1	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TBDMS,isomer #11	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O)C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3573.7	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TBDMS,isomer #12	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O)C(O)CCCC(=O)O[Si](C)(C)C(C)(C)C	3574.7	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TBDMS,isomer #13	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3701.1	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TBDMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(O)CCCC(=O)O[Si](C)(C)C(C)(C)C	3665.2	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TBDMS,isomer #15	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3701.8	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O)C(O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3589.0	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3695.7	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TBDMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3746.6	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TBDMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3709.8	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TBDMS,isomer #6	CCCCC[C@H](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)C(O)CCCC(=O)O	3522.4	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TBDMS,isomer #7	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(O)CCCC(=O)O	3571.5	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TBDMS,isomer #8	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(O)C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3588.8	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,2TBDMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(=O)O[Si](C)(C)C(C)(C)C	3587.3	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #1	CCCCC[C@@H](/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)C(O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3722.3	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #10	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(CCCC(=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	3928.8	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #11	CCCCC[C@H](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[Si](C)(C)C(C)(C)C)C(O)CCCC(=O)O	3701.7	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #12	CCCCC[C@H](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)C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3712.8	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #13	CCCCC[C@H](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)C(O)CCCC(=O)O[Si](C)(C)C(C)(C)C	3727.1	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3781.5	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #15	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(O)CCCC(=O)O[Si](C)(C)C(C)(C)C	3770.6	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #16	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(O)C(CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3788.3	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #17	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3769.4	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #18	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(O)CCCC(=O)O[Si](C)(C)C(C)(C)C	3754.9	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #19	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O)C(CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3768.8	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3777.0	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #20	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3880.3	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(O)C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3799.4	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3811.2	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3769.3	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #6	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O)C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3790.4	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O)C(O)CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3811.0	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #8	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3917.3	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,3TBDMS,isomer #9	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(O)CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3898.3	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TBDMS,isomer #1	CCCCC[C@@H](/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[Si](C)(C)C(C)(C)C)C(O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3922.9	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TBDMS,isomer #10	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(CCCC(=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	4098.5	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TBDMS,isomer #11	CCCCC[C@H](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[Si](C)(C)C(C)(C)C)C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3934.4	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TBDMS,isomer #12	CCCCC[C@H](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[Si](C)(C)C(C)(C)C)C(O)CCCC(=O)O[Si](C)(C)C(C)(C)C	3909.8	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TBDMS,isomer #13	CCCCC[C@H](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)C(CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3918.0	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TBDMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3983.7	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TBDMS,isomer #15	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3966.0	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TBDMS,isomer #2	CCCCC[C@@H](/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)C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3931.9	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TBDMS,isomer #3	CCCCC[C@@H](/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)C(O)CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3936.4	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TBDMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3994.8	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TBDMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(O)CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3968.7	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TBDMS,isomer #6	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(O)C(CCCC(=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	3998.5	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TBDMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3994.2	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TBDMS,isomer #8	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)C(O)CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3971.0	Semi standard non polar	33892256
5,6-Dihydroxyprostaglandin F1a,4TBDMS,isomer #9	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O)C(CCCC(=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	3996.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxyprostaglandin F1a GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-1349000000-f0b59b0ead1bee71bd0f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxyprostaglandin F1a GC-MS (4 TMS) - 70eV, Positive	splash10-03di-2011329000-b3b1bd1f09bf03a40063	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,6-Dihydroxyprostaglandin F1a 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 - 5,6-Dihydroxyprostaglandin F1a 10V, Positive-QTOF	splash10-0uk9-0019000000-0c248abdc713863b4225	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydroxyprostaglandin F1a 20V, Positive-QTOF	splash10-0umi-5169000000-f3b47d0d3fd3d97b6b56	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydroxyprostaglandin F1a 40V, Positive-QTOF	splash10-00fu-9253000000-001b20b11ee46a194d22	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydroxyprostaglandin F1a 10V, Negative-QTOF	splash10-00kr-0009000000-21ff6309d44e258d39fc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydroxyprostaglandin F1a 20V, Negative-QTOF	splash10-014i-2269000000-b613e3009123a6987f8f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydroxyprostaglandin F1a 40V, Negative-QTOF	splash10-0a4i-9650000000-582a1d2f5c8d7a77c3fa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydroxyprostaglandin F1a 10V, Negative-QTOF	splash10-000i-0009000000-9ee774201b36b1e6afa8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydroxyprostaglandin F1a 20V, Negative-QTOF	splash10-0udj-4269000000-755cc230f46d576ae098	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydroxyprostaglandin F1a 40V, Negative-QTOF	splash10-0f6w-9650000000-bb65b2f9532d67019b01	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydroxyprostaglandin F1a 10V, Positive-QTOF	splash10-0udi-0019000000-217bd42b5df143496b32	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydroxyprostaglandin F1a 20V, Positive-QTOF	splash10-0uk9-7279000000-afa1ce55a29129f87869	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,6-Dihydroxyprostaglandin F1a 40V, Positive-QTOF	splash10-052f-9200000000-e56b6b22f7ad8834bc18	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028773

KNApSAcK ID

Not Available

Chemspider ID

4944203

KEGG Compound ID

C06475

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6439819

PDB ID

Not Available

ChEBI ID

139312

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

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

Showing metabocard for 5,6-Dihydroxyprostaglandin F1a (HMDB0012109)

MOL for HMDB0012109 (5,6-Dihydroxyprostaglandin F1a)

3D MOL for HMDB0012109 (5,6-Dihydroxyprostaglandin F1a)

3D SDF for HMDB0012109 (5,6-Dihydroxyprostaglandin F1a)

3D-SDF for HMDB0012109 (5,6-Dihydroxyprostaglandin F1a)

PDB for HMDB0012109 (5,6-Dihydroxyprostaglandin F1a)

3D PDB for HMDB0012109 (5,6-Dihydroxyprostaglandin F1a)

SMILES for HMDB0012109 (5,6-Dihydroxyprostaglandin F1a)

INCHI for HMDB0012109 (5,6-Dihydroxyprostaglandin F1a)

Structure for HMDB0012109 (5,6-Dihydroxyprostaglandin F1a)

3D Structure for HMDB0012109 (5,6-Dihydroxyprostaglandin F1a)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra