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Showing metabocard for 2,3-dinor-6-oxoprostaglandin F1alpha (HMDB0062618)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:42:23 UTC
Update Date2022-03-07 03:17:57 UTC
HMDB IDHMDB0062618
Secondary Accession Numbers
  • HMDB62618
Metabolite Identification
Common Name2,3-dinor-6-oxoprostaglandin F1alpha
Description2,3-dinor-6-oxoprostaglandin F1alpha is also known as 2,3-Dinor-6-keto-PGF1alpha or 2,3-DKPGF1alpha. 2,3-dinor-6-oxoprostaglandin F1alpha is considered to be practically insoluble (in water) and acidic. 2,3-dinor-6-oxoprostaglandin F1alpha can be synthesized from prostaglandin F1alpha. 2,3-dinor-6-oxoprostaglandin F1alpha can be synthesized into 19-hydroxy-2,3-dinor-6-oxoprostaglandin F1alpha. 2,3-dinor-6-oxoprostaglandin F1alpha is an eicosanoid lipid molecule
Structure
Data?1563866337
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062618 (2,3-dinor-6-oxoprostaglandin F1alpha)


  Mrv1652303231705422D          

 31 31  0  0  1  0            999 V2000
   -0.6865   -2.4373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -0.7873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -0.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0054   -0.3379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -1.1228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7990   -1.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -1.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922   -0.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797    0.2047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0605    0.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152    0.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    0.0332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3858   -0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158    1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520    4.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    3.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0280   -2.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062618 (2,3-dinor-6-oxoprostaglandin F1alpha)

HMDB0062618
     RDKit          3D
2,3-dinor-6-oxoprostaglandin F1alpha
 54 54  0  0  0  0  0  0  0  0999 V2000
   -7.6865    1.6096   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9008    0.3113   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4144    0.7056   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672   -0.5296   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975   -0.2632   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553    0.3677    0.6797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2179    1.5891    0.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    0.5098    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -0.5098    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -0.3662    0.7629 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6207   -1.0347    2.0508 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0093   -0.0752    3.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -1.9677    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102   -2.2119    0.2313 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8570   -2.1392   -0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -1.1171   -0.3699 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4387   -0.3496   -1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    0.4833   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172    0.9718   -2.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    0.8916    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018    0.5331    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138    1.1261   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865    0.5966   -2.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418    2.3453   -0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5372    1.9902    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2691    2.4017   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7681    1.4425   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1196   -0.3655    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0594   -0.1339   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1238    1.4290   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363    1.1646    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581   -1.0691   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8679   -1.2583    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -1.2077   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    0.4375   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -0.3233    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788    1.8591    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258    1.5079    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -1.5006    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    0.7127    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.6159    2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    0.7738    2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159   -2.9664    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -1.5623    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -3.2205    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552   -2.9661   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.7038   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399   -1.0971   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    0.2752   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061    2.0368    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835    0.5992    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414    1.0225    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -0.5340    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0961    2.3951   -0.2829 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 16 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  1
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  1
 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  6
 17 48  1  0
 17 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END
Download

3D SDF for HMDB0062618 (2,3-dinor-6-oxoprostaglandin F1alpha)


  Mrv1652303231705422D          

 31 31  0  0  1  0            999 V2000
   -0.6865   -2.4373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -0.7873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -0.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0054   -0.3379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -1.1228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7990   -1.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -1.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922   -0.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797    0.2047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0605    0.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152    0.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    0.0332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3858   -0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158    1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520    4.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    3.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0280   -2.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062618

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O6/c1-2-3-4-5-12(19)6-8-14-15(17(22)11-16(14)21)10-13(20)7-9-18(23)24/h6,8,12,14-17,19,21-22H,2-5,7,9-11H2,1H3,(H,23,24)/b8-6+/t12-,14+,15+,16+,17-/m0/s1

> <INCHI_KEY>
DNKGWNLXBRCUCF-NLOSNHEGSA-N

> <FORMULA>
C18H30O6

> <MOLECULAR_WEIGHT>
342.432

> <EXACT_MASS>
342.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.81335066904698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-4-oxopentanoic acid

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.9046210186666667

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.508760672398797

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2551504269314036

> <JCHEM_PKA_STRONGEST_BASIC>
-1.626314631019019

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
90.7935

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dinor, 6-keto-PGF1α

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062618 (2,3-dinor-6-oxoprostaglandin F1alpha)

HMDB0062618
     RDKit          3D
2,3-dinor-6-oxoprostaglandin F1alpha
 54 54  0  0  0  0  0  0  0  0999 V2000
   -7.6865    1.6096   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9008    0.3113   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4144    0.7056   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672   -0.5296   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975   -0.2632   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553    0.3677    0.6797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2179    1.5891    0.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    0.5098    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -0.5098    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -0.3662    0.7629 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6207   -1.0347    2.0508 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0093   -0.0752    3.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -1.9677    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102   -2.2119    0.2313 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8570   -2.1392   -0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -1.1171   -0.3699 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4387   -0.3496   -1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    0.4833   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172    0.9718   -2.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    0.8916    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018    0.5331    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138    1.1261   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865    0.5966   -2.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418    2.3453   -0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5372    1.9902    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2691    2.4017   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7681    1.4425   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1196   -0.3655    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0594   -0.1339   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1238    1.4290   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363    1.1646    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581   -1.0691   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8679   -1.2583    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -1.2077   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    0.4375   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -0.3233    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788    1.8591    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258    1.5079    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -1.5006    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    0.7127    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.6159    2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    0.7738    2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159   -2.9664    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -1.5623    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -3.2205    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552   -2.9661   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.7038   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399   -1.0971   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    0.2752   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061    2.0368    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835    0.5992    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414    1.0225    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -0.5340    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0961    2.3951   -0.2829 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 16 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  1
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  1
 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  6
 17 48  1  0
 17 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END
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PDB for HMDB0062618 (2,3-dinor-6-oxoprostaglandin F1alpha)

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0      -1.281  -4.550   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       0.052  -3.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.052  -2.240   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       1.386  -1.470   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      -1.281  -1.470   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       0.010  -0.631   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      -2.688  -2.096   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      -1.491  -3.065   0.000  0.00  0.00           H+0
HETATM    9  O   UNK     0      -3.008  -3.602   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.719  -0.952   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.949   0.382   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      -1.980   1.579   0.000  0.00  0.00           H+0
HETATM   13  O   UNK     0      -3.575   1.789   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.442   0.062   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -2.587  -0.968   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      -0.298   1.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.618   2.599   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.083   3.075   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.526   3.629   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.206   5.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.351   6.166   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.030   7.672   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.815   5.690   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.386  -4.550   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       0.052  -5.320   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0       1.386  -6.090   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.720  -3.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.053  -4.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.387  -3.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.721  -4.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.054  -3.780   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   14                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11    5   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    2   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END
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3D PDB for HMDB0062618 (2,3-dinor-6-oxoprostaglandin F1alpha)

COMPND    HMDB0062618
HETATM    1  C1  UNL     1      -7.687   1.610  -0.540  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.901   0.311  -0.672  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.414   0.706  -0.543  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.567  -0.530  -0.662  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.097  -0.263  -0.592  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.655   0.368   0.680  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.218   1.589   0.928  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.153   0.510   0.671  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.335  -0.510   0.770  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.178  -0.366   0.763  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.621  -1.035   2.051  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.009  -0.075   3.014  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.729  -1.968   1.704  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.610  -2.212   0.231  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.857  -2.139  -0.423  1.00  0.00           O  
HETATM   16  C13 UNL     1       1.766  -1.117  -0.370  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.439  -0.350  -1.443  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.579   0.483  -1.159  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.117   0.972  -2.202  1.00  0.00           O  
HETATM   20  C16 UNL     1       4.253   0.892   0.056  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.702   0.533   0.198  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.514   1.126  -0.882  1.00  0.00           C  
HETATM   23  O5  UNL     1       6.686   0.597  -2.015  1.00  0.00           O  
HETATM   24  O6  UNL     1       7.142   2.345  -0.669  1.00  0.00           O  
HETATM   25  H1  UNL     1      -7.537   1.990   0.513  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.269   2.402  -1.187  1.00  0.00           H  
HETATM   27  H3  UNL     1      -8.768   1.442  -0.683  1.00  0.00           H  
HETATM   28  H4  UNL     1      -7.120  -0.366   0.169  1.00  0.00           H  
HETATM   29  H5  UNL     1      -7.059  -0.134  -1.659  1.00  0.00           H  
HETATM   30  H6  UNL     1      -5.124   1.429  -1.306  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.336   1.165   0.482  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.758  -1.069  -1.622  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.868  -1.258   0.135  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.519  -1.208  -0.743  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.805   0.437  -1.429  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.948  -0.323   1.525  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.979   1.859   1.848  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.726   1.508   0.577  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.779  -1.501   0.862  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.346   0.713   0.790  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.821  -1.616   2.546  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.624   0.774   2.684  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.616  -2.966   2.221  1.00  0.00           H  
HETATM   44  H20 UNL     1       3.730  -1.562   1.974  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.157  -3.220   0.065  1.00  0.00           H  
HETATM   46  H22 UNL     1       4.055  -2.966  -0.914  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.884  -1.704  -0.846  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.640  -1.097  -2.287  1.00  0.00           H  
HETATM   49  H25 UNL     1       1.613   0.275  -1.926  1.00  0.00           H  
HETATM   50  H26 UNL     1       4.206   2.037   0.072  1.00  0.00           H  
HETATM   51  H27 UNL     1       3.683   0.599   0.948  1.00  0.00           H  
HETATM   52  H28 UNL     1       6.041   1.022   1.161  1.00  0.00           H  
HETATM   53  H29 UNL     1       5.908  -0.534   0.362  1.00  0.00           H  
HETATM   54  H30 UNL     1       8.096   2.395  -0.283  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7    8   36
CONECT    7   37
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   23   24
CONECT   24   54
END
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SMILES for HMDB0062618 (2,3-dinor-6-oxoprostaglandin F1alpha)

[H]\C(=C(\[H])[C@@]1([H])[C@]([H])(O)C[C@]([H])(O)[C@]1([H])CC(=O)CCC(O)=O)[C@@]([H])(O)CCCCC
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INCHI for HMDB0062618 (2,3-dinor-6-oxoprostaglandin F1alpha)

InChI=1S/C18H30O6/c1-2-3-4-5-12(19)6-8-14-15(17(22)11-16(14)21)10-13(20)7-9-18(23)24/h6,8,12,14-17,19,21-22H,2-5,7,9-11H2,1H3,(H,23,24)/b8-6+/t12-,14+,15+,16+,17-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3-Dinor, 6-keto-PGF1alphaChEBI
2,3-Dinor-6-keto-PGF1alphaChEBI
2,3-Dinor-6-ketoprostaglandin F1alphaChEBI
2,3-Dinor-6-oxo-PGF1alphaChEBI
2,3-Dinor-6-oxo-prostaglandin F1alphaChEBI
2,3-DKPGF1alphaChEBI
Pgi2-mChEBI
2,3-Dinor, 6-keto-PGF1aGenerator
2,3-Dinor, 6-keto-PGF1αGenerator
2,3-Dinor-6-keto-PGF1aGenerator
2,3-Dinor-6-keto-PGF1αGenerator
2,3-Dinor-6-ketoprostaglandin F1aGenerator
2,3-Dinor-6-ketoprostaglandin F1αGenerator
2,3-Dinor-6-oxo-PGF1aGenerator
2,3-Dinor-6-oxo-PGF1αGenerator
2,3-Dinor-6-oxo-prostaglandin F1aGenerator
2,3-Dinor-6-oxo-prostaglandin F1αGenerator
2,3-DKPGF1aGenerator
2,3-DKPGF1ΑGenerator
2,3-Dinor-6-oxoprostaglandin F1aGenerator
2,3-Dinor-6-oxoprostaglandin F1αGenerator
Chemical FormulaC18H30O6
Average Molecular Weight342.432
Monoisotopic Molecular Weight342.204238686
IUPAC Name5-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-4-oxopentanoic acid
Traditional Name2,3-dinor, 6-keto-PGF1α
CAS Registry Number64700-71-6
SMILES
[H]\C(=C(\[H])[C@@]1([H])[C@]([H])(O)C[C@]([H])(O)[C@]1([H])CC(=O)CCC(O)=O)[C@@]([H])(O)CCCCC
InChI Identifier
InChI=1S/C18H30O6/c1-2-3-4-5-12(19)6-8-14-15(17(22)11-16(14)21)10-13(20)7-9-18(23)24/h6,8,12,14-17,19,21-22H,2-5,7,9-11H2,1H3,(H,23,24)/b8-6+/t12-,14+,15+,16+,17-/m0/s1
InChI KeyDNKGWNLXBRCUCF-NLOSNHEGSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentProstaglandins and related compounds
Alternative Parents
Substituents
  • Prostaglandin skeleton
  • Fatty alcohol
  • Medium-chain keto acid
  • Gamma-keto acid
  • Cyclopentanol
  • Keto acid
  • Cyclic alcohol
  • Secondary alcohol
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.91 g/lALOGPS
LogP1.10ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.1ALOGPS
logP0.9ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)4.26ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity90.79 m³·mol⁻¹ChemAxon
Polarizability37.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+183.8331661259
DarkChem[M-H]-186.79531661259
DeepCCS[M+H]+186.41930932474
DeepCCS[M-H]-184.59430932474
DeepCCS[M-2H]-218.20730932474
DeepCCS[M+Na]+192.02530932474
AllCCS[M+H]+187.832859911
AllCCS[M+H-H2O]+185.132859911
AllCCS[M+NH4]+190.332859911
AllCCS[M+Na]+191.132859911
AllCCS[M-H]-186.532859911
AllCCS[M+Na-2H]-187.432859911
AllCCS[M+HCOO]-188.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-dinor-6-oxoprostaglandin F1alpha[H]\C(=C(\[H])[C@@]1([H])[C@]([H])(O)C[C@]([H])(O)[C@]1([H])CC(=O)CCC(O)=O)[C@@]([H])(O)CCCCC4558.9Standard polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha[H]\C(=C(\[H])[C@@]1([H])[C@]([H])(O)C[C@]([H])(O)[C@]1([H])CC(=O)CCC(O)=O)[C@@]([H])(O)CCCCC2680.8Standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha[H]\C(=C(\[H])[C@@]1([H])[C@]([H])(O)C[C@]([H])(O)[C@]1([H])CC(=O)CCC(O)=O)[C@@]([H])(O)CCCCC2809.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,3-dinor-6-oxoprostaglandin F1alpha,1TMS,isomer #1CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(=O)CCC(=O)O2715.2Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,1TMS,isomer #2CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=O)CCC(=O)O2684.6Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,1TMS,isomer #3CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(=O)O[Si](C)(C)C2765.7Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,1TMS,isomer #4CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(=O)O)O[Si](C)(C)C2817.1Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,1TMS,isomer #5CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=CCC(=O)O)O[Si](C)(C)C2843.2Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,1TMS,isomer #6CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C=C(CCC(=O)O)O[Si](C)(C)C)[C@@H](O)C[C@H]1O2860.3Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TMS,isomer #1CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(=O)CCC(=O)O)O[Si](C)(C)C2724.8Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TMS,isomer #10CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C2793.6Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TMS,isomer #11CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C2812.0Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TMS,isomer #12CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C[C@H]1O2821.7Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TMS,isomer #13CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=CCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C2850.6Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TMS,isomer #14CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C=C(CCC(=O)O)O[Si](C)(C)C)[C@@H](O)C[C@H]1O)O[Si](C)(C)C2868.4Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TMS,isomer #2CCCCC[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)CCC(=O)O2667.4Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TMS,isomer #3CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(=O)CCC(=O)O[Si](C)(C)C2712.7Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TMS,isomer #4CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(=CCC(=O)O)O[Si](C)(C)C2790.1Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TMS,isomer #5CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C=C(CCC(=O)O)O[Si](C)(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C2806.6Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TMS,isomer #6CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=O)CCC(=O)O)O[Si](C)(C)C2712.6Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TMS,isomer #7CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=O)CCC(=O)O[Si](C)(C)C2685.3Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TMS,isomer #8CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCC(=O)O)O[Si](C)(C)C2769.9Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TMS,isomer #9CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C=C(CCC(=O)O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O2788.3Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TMS,isomer #1CCCCC[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)CCC(=O)O)O[Si](C)(C)C2680.7Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TMS,isomer #10CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C2692.1Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TMS,isomer #11CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C2770.5Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TMS,isomer #12CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C=C(CCC(=O)O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O)O[Si](C)(C)C2792.3Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TMS,isomer #13CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C2749.5Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TMS,isomer #14CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O2755.7Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TMS,isomer #15CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2819.8Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TMS,isomer #16CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C[C@H]1O)O[Si](C)(C)C2833.2Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TMS,isomer #2CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C2708.0Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TMS,isomer #3CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(=CCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C2762.1Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TMS,isomer #4CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C=C(CCC(=O)O)O[Si](C)(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C2797.8Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TMS,isomer #5CCCCC[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)CCC(=O)O[Si](C)(C)C2662.2Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TMS,isomer #6CCCCC[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(=CCC(=O)O)O[Si](C)(C)C2747.6Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TMS,isomer #7CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C=C(CCC(=O)O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C2762.4Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TMS,isomer #8CCCCC[C@H](O)/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C2761.9Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TMS,isomer #9CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C2776.3Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,4TMS,isomer #1CCCCC[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)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C2680.9Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,4TMS,isomer #2CCCCC[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(=CCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C2728.6Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,4TMS,isomer #3CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C=C(CCC(=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)C2768.2Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,4TMS,isomer #4CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C[C@H](O)[C@@H]1CC(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2759.6Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,4TMS,isomer #5CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C=C(CCC(=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)C2778.0Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,4TMS,isomer #6CCCCC[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(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C2714.1Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,4TMS,isomer #7CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C=C(CCC(=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)C2728.6Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,4TMS,isomer #8CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C)[C@@H]1CC(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2756.8Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,4TMS,isomer #9CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C=C(CCC(=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)C2757.1Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,5TMS,isomer #1CCCCC[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(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2754.7Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,5TMS,isomer #1CCCCC[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(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2640.1Standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,5TMS,isomer #1CCCCC[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(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2830.9Standard polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,5TMS,isomer #2CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C=C(CCC(=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)C2764.3Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,5TMS,isomer #2CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C=C(CCC(=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)C2622.1Standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,5TMS,isomer #2CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C=C(CCC(=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)C2862.7Standard polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,1TBDMS,isomer #1CCCCC[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)CCC(=O)O2947.1Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,1TBDMS,isomer #2CCCCC[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)CCC(=O)O2916.0Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,1TBDMS,isomer #3CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C3027.8Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,1TBDMS,isomer #4CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(=O)O)O[Si](C)(C)C(C)(C)C3081.1Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,1TBDMS,isomer #5CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=CCC(=O)O)O[Si](C)(C)C(C)(C)C3102.5Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,1TBDMS,isomer #6CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]1O3097.7Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TBDMS,isomer #1CCCCC[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)CCC(=O)O)O[Si](C)(C)C(C)(C)C3226.7Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TBDMS,isomer #10CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3320.8Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TBDMS,isomer #11CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3313.7Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TBDMS,isomer #12CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]1O3290.6Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TBDMS,isomer #13CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=CCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3351.4Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TBDMS,isomer #14CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]1O)O[Si](C)(C)C(C)(C)C3345.2Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TBDMS,isomer #2CCCCC[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)CCC(=O)O3126.7Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TBDMS,isomer #3CCCCC[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)CCC(=O)O[Si](C)(C)C(C)(C)C3193.7Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TBDMS,isomer #4CCCCC[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(=CCC(=O)O)O[Si](C)(C)C(C)(C)C3250.5Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TBDMS,isomer #5CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C3235.7Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TBDMS,isomer #6CCCCC[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)CCC(=O)O)O[Si](C)(C)C(C)(C)C3196.4Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TBDMS,isomer #7CCCCC[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)CCC(=O)O[Si](C)(C)C(C)(C)C3168.8Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TBDMS,isomer #8CCCCC[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(=CCC(=O)O)O[Si](C)(C)C(C)(C)C3229.1Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,2TBDMS,isomer #9CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O3223.2Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TBDMS,isomer #1CCCCC[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)CCC(=O)O)O[Si](C)(C)C(C)(C)C3413.3Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TBDMS,isomer #10CCCCC[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)CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3450.9Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TBDMS,isomer #11CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=CCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3491.4Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TBDMS,isomer #12CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C=C(CCC(=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)C3465.8Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TBDMS,isomer #13CCCCC[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(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3459.8Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TBDMS,isomer #14CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C=C(CCC(=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]1O3433.8Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TBDMS,isomer #15CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3570.9Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TBDMS,isomer #16CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C=C(CCC(=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)C3555.4Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TBDMS,isomer #2CCCCC[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)CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3469.4Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TBDMS,isomer #3CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(=CCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3500.0Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TBDMS,isomer #4CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C=C(CCC(=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)C3474.8Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TBDMS,isomer #5CCCCC[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)CCC(=O)O[Si](C)(C)C(C)(C)C3380.5Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TBDMS,isomer #6CCCCC[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(=CCC(=O)O)O[Si](C)(C)C(C)(C)C3428.1Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TBDMS,isomer #7CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C=C(CCC(=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)C3410.8Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TBDMS,isomer #8CCCCC[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(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3475.0Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,3TBDMS,isomer #9CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C=C(CCC(=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)C3451.9Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,4TBDMS,isomer #1CCCCC[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)CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3625.8Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,4TBDMS,isomer #2CCCCC[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(=CCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3685.9Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,4TBDMS,isomer #3CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C=C(CCC(=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)C3639.5Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,4TBDMS,isomer #4CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1CC(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3697.3Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,4TBDMS,isomer #5CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C=C(CCC(=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)C3672.7Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,4TBDMS,isomer #6CCCCC[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(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3653.5Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,4TBDMS,isomer #7CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C=C(CCC(=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)C3625.6Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,4TBDMS,isomer #8CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3694.2Semi standard non polar33892256
2,3-dinor-6-oxoprostaglandin F1alpha,4TBDMS,isomer #9CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C=C(CCC(=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)C3661.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-dinor-6-oxoprostaglandin F1alpha GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dm-6594000000-41a7205789aa973de7572017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-dinor-6-oxoprostaglandin F1alpha GC-MS (4 TMS) - 70eV, Positivesplash10-01b9-7710379000-7f485884d3fc17644c852017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-dinor-6-oxoprostaglandin F1alpha GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-dinor-6-oxoprostaglandin F1alpha GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dinor-6-oxoprostaglandin F1alpha 10V, Positive-QTOFsplash10-0a6r-0019000000-bf6eaaba4d87121e4b892017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dinor-6-oxoprostaglandin F1alpha 20V, Positive-QTOFsplash10-0a6r-3095000000-c7de1d92fc3ea906ae432017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dinor-6-oxoprostaglandin F1alpha 40V, Positive-QTOFsplash10-05fr-9330000000-f3277e43a684519379782017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dinor-6-oxoprostaglandin F1alpha 10V, Negative-QTOFsplash10-006x-0019000000-4a65bf92732afcf9f5762017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dinor-6-oxoprostaglandin F1alpha 20V, Negative-QTOFsplash10-0adi-4196000000-c532f2d99cae85ce56432017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dinor-6-oxoprostaglandin F1alpha 40V, Negative-QTOFsplash10-0a4i-9440000000-93e3f752ec21ac2d2fa92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dinor-6-oxoprostaglandin F1alpha 10V, Positive-QTOFsplash10-05bf-0059000000-affacef8114fc1266f462021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dinor-6-oxoprostaglandin F1alpha 20V, Positive-QTOFsplash10-0adi-4292000000-c9601dda3d6fa6629e282021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dinor-6-oxoprostaglandin F1alpha 40V, Positive-QTOFsplash10-0a4m-9310000000-4d043f8f000edb9ee8f82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dinor-6-oxoprostaglandin F1alpha 10V, Negative-QTOFsplash10-05fu-0039000000-a013c1128361c31055f82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dinor-6-oxoprostaglandin F1alpha 20V, Negative-QTOFsplash10-05di-1092000000-51679c465adecb478f702021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dinor-6-oxoprostaglandin F1alpha 40V, Negative-QTOFsplash10-052b-9210000000-6f61fd49bfb98e2bf74c2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283084
PDB IDNot Available
ChEBI ID73944
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.