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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:28:22 UTC

Update Date

2021-09-26 23:12:50 UTC

HMDB ID

HMDB0256857

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Prostaglandin M

Description

7-[2-(3-carboxypropyl)-3-oxocyclopentyl]-7-hydroxy-5-oxoheptanoic acid belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Based on a literature review very few articles have been published on 7-[2-(3-carboxypropyl)-3-oxocyclopentyl]-7-hydroxy-5-oxoheptanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Prostaglandin m is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Prostaglandin M is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0256857
     RDKit          3D
Prostaglandin M
 47 47  0  0  0  0  0  0  0  0999 V2000
    5.9537   -1.9168   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -1.7014   -1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942   -2.5279   -0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722   -0.4816   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -0.3968    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751    0.8319    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.7074    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    1.0370   -1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    0.1364    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    0.0891    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -0.7267   -0.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -0.3814    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    0.4750    2.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    1.6616    1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    1.3776    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    2.1400   -0.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -0.1232    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   -0.7372    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   -0.4371   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2276   -1.0005   -1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156   -0.6728   -2.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4152   -1.0706   -3.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4761    0.0459   -1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128   -2.0650    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176    0.4133   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -0.6485   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715   -0.3389    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003   -1.3122    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    1.7589    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    0.9212    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -0.8658    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    0.8353    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    1.1141   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -1.5985   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028   -1.4557    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    0.7666    2.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -0.1031    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    1.7242    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847    2.6254    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -0.4452   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -0.2297    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -1.8251    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878   -0.7306    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286    0.6884   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -2.0978   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -0.5452   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8968   -0.2409   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 17 12  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 23 47  1  0
M  END


  Mrv1652309112119282D          

 23 23  0  0  0  0            999 V2000
    1.2938   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -0.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    0.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    1.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  7 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256857

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CC(=O)CCCC(O)=O)C1CCC(=O)C1CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O7/c17-10(3-1-5-15(20)21)9-14(19)12-7-8-13(18)11(12)4-2-6-16(22)23/h11-12,14,19H,1-9H2,(H,20,21)(H,22,23)

> <INCHI_KEY>
XWBICGCZKGTPCH-UHFFFAOYSA-N

> <FORMULA>
C16H24O7

> <MOLECULAR_WEIGHT>
328.361

> <EXACT_MASS>
328.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.3428076953307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[2-(3-carboxypropyl)-3-oxocyclopentyl]-7-hydroxy-5-oxoheptanoic acid

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.9021903670000004

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.505260851385306

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.903049011409596

> <JCHEM_PKA_STRONGEST_BASIC>
-2.910564079224679

> <JCHEM_POLAR_SURFACE_AREA>
128.97

> <JCHEM_REFRACTIVITY>
79.58919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-(3-carboxypropyl)-3-oxocyclopentyl]-7-hydroxy-5-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256857
     RDKit          3D
Prostaglandin M
 47 47  0  0  0  0  0  0  0  0999 V2000
    5.9537   -1.9168   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -1.7014   -1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942   -2.5279   -0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722   -0.4816   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -0.3968    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751    0.8319    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.7074    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    1.0370   -1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    0.1364    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    0.0891    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -0.7267   -0.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -0.3814    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    0.4750    2.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    1.6616    1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    1.3776    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    2.1400   -0.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -0.1232    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   -0.7372    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   -0.4371   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2276   -1.0005   -1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156   -0.6728   -2.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4152   -1.0706   -3.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4761    0.0459   -1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128   -2.0650    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176    0.4133   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -0.6485   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715   -0.3389    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003   -1.3122    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    1.7589    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    0.9212    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -0.8658    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    0.8353    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    1.1141   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -1.5985   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028   -1.4557    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    0.7666    2.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -0.1031    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    1.7242    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847    2.6254    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -0.4452   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -0.2297    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -1.8251    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878   -0.7306    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286    0.6884   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -2.0978   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -0.5452   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8968   -0.2409   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 17 12  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 23 47  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.415  -1.532   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.909  -1.852   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.139  -0.518   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.393  -0.357   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.169   0.626   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.576  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.910   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.243  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.577   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.577   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.911  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.245   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.578  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.912   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.246  -0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      11.912   2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.910   2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.849   2.133   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.616   2.609   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.760   1.578   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.225   2.054   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.369   1.024   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.545   3.560   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   18                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    7                                                            
CONECT   18    5   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0256857
HETATM    1  O1  UNL     1       5.954  -1.917  -2.777  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.780  -1.701  -1.541  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.294  -2.528  -0.552  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.972  -0.482  -1.202  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.876  -0.397   0.292  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.075   0.832   0.653  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.731   0.707   0.061  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.481   1.037  -1.075  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.663   0.136   0.965  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.388   0.089   0.188  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.583  -0.727  -0.927  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.792  -0.381   1.006  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.089   0.475   2.183  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.890   1.662   1.696  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.114   1.378   0.264  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.328   2.140  -0.670  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.031  -0.123   0.132  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.256  -0.737   0.725  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.420  -0.437  -0.187  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.228  -1.001  -1.581  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.416  -0.673  -2.423  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.415  -1.071  -3.609  1.00  0.00           O  
HETATM   23  O7  UNL     1      -6.476   0.046  -1.903  1.00  0.00           O  
HETATM   24  H1  UNL     1       6.913  -2.065   0.131  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.418   0.413  -1.664  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.959  -0.649  -1.632  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.871  -0.339   0.782  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.400  -1.312   0.691  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.564   1.759   0.284  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.053   0.921   1.757  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.046  -0.866   1.247  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.605   0.835   1.825  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.216   1.114  -0.222  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.105  -1.599  -0.837  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.703  -1.456   1.259  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.218   0.767   2.787  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.760  -0.103   2.861  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.893   1.724   2.178  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.385   2.625   1.884  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.763  -0.445  -0.872  1.00  0.00           H  
HETATM   41  H18 UNL     1      -3.457  -0.230   1.691  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.158  -1.825   0.866  1.00  0.00           H  
HETATM   43  H20 UNL     1      -5.388  -0.731   0.244  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.429   0.688  -0.301  1.00  0.00           H  
HETATM   45  H22 UNL     1      -4.082  -2.098  -1.545  1.00  0.00           H  
HETATM   46  H23 UNL     1      -3.362  -0.545  -2.094  1.00  0.00           H  
HETATM   47  H24 UNL     1      -6.897  -0.241  -1.040  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8    8    9
CONECT    9   10   31   32
CONECT   10   11   12   33
CONECT   11   34
CONECT   12   13   17   35
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16   16   17
CONECT   17   18   40
CONECT   18   19   41   42
CONECT   19   20   43   44
CONECT   20   21   45   46
CONECT   21   22   22   23
CONECT   23   47
END

HMDB0256857
     RDKit          3D
Prostaglandin M
 47 47  0  0  0  0  0  0  0  0999 V2000
    5.9537   -1.9168   -2.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -1.7014   -1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942   -2.5279   -0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722   -0.4816   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -0.3968    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751    0.8319    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.7074    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    1.0370   -1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    0.1364    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    0.0891    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -0.7267   -0.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -0.3814    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    0.4750    2.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    1.6616    1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    1.3776    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    2.1400   -0.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -0.1232    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   -0.7372    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   -0.4371   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2276   -1.0005   -1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156   -0.6728   -2.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4152   -1.0706   -3.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4761    0.0459   -1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128   -2.0650    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176    0.4133   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -0.6485   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715   -0.3389    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003   -1.3122    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    1.7589    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    0.9212    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -0.8658    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    0.8353    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    1.1141   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -1.5985   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028   -1.4557    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    0.7666    2.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -0.1031    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    1.7242    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847    2.6254    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -0.4452   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -0.2297    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -1.8251    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878   -0.7306    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286    0.6884   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -2.0978   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -0.5452   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8968   -0.2409   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 17 12  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 23 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-[2-(3-Carboxypropyl)-3-oxocyclopentyl]-7-hydroxy-5-oxoheptanoate	Generator

Chemical Formula

C₁₆H₂₄O₇

Average Molecular Weight

328.361

Monoisotopic Molecular Weight

328.152203113

IUPAC Name

7-[2-(3-carboxypropyl)-3-oxocyclopentyl]-7-hydroxy-5-oxoheptanoic acid

Traditional Name

7-[2-(3-carboxypropyl)-3-oxocyclopentyl]-7-hydroxy-5-oxoheptanoic acid

CAS Registry Number

Not Available

SMILES

OC(CC(=O)CCCC(O)=O)C1CCC(=O)C1CCCC(O)=O

InChI Identifier

InChI=1S/C16H24O7/c17-10(3-1-5-15(20)21)9-14(19)12-7-8-13(18)11(12)4-2-6-16(22)23/h11-12,14,19H,1-9H2,(H,20,21)(H,22,23)

InChI Key

XWBICGCZKGTPCH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Long-chain fatty acid
Hydroxy fatty acid
Beta-hydroxy ketone
Dicarboxylic acid or derivatives
Fatty acid
Ketone
Cyclic ketone
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.26	ALOGPS
logP	0.9	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.97 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	79.59 m³·mol⁻¹	ChemAxon
Polarizability	34.34 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	173.791	30932474
DeepCCS	[M-H]-	171.433	30932474
DeepCCS	[M-2H]-	204.319	30932474
DeepCCS	[M+Na]+	179.884	30932474
AllCCS	[M+H]+	177.7	32859911
AllCCS	[M+H-H2O]+	174.9	32859911
AllCCS	[M+NH4]+	180.3	32859911
AllCCS	[M+Na]+	181.1	32859911
AllCCS	[M-H]-	179.8	32859911
AllCCS	[M+Na-2H]-	180.4	32859911
AllCCS	[M+HCOO]-	181.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prostaglandin M	OC(CC(=O)CCCC(O)=O)C1CCC(=O)C1CCCC(O)=O	4424.9	Standard polar	33892256
Prostaglandin M	OC(CC(=O)CCCC(O)=O)C1CCC(=O)C1CCCC(O)=O	2359.3	Standard non polar	33892256
Prostaglandin M	OC(CC(=O)CCCC(O)=O)C1CCC(=O)C1CCCC(O)=O	2730.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prostaglandin M,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC(=O)CC(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O[Si](C)(C)C	2889.8	Semi standard non polar	33892256
Prostaglandin M,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC(=O)CC(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O[Si](C)(C)C	2841.3	Standard non polar	33892256
Prostaglandin M,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC(=O)CC(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O[Si](C)(C)C	3025.7	Standard polar	33892256
Prostaglandin M,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCCC1=C(O[Si](C)(C)C)CCC1C(C=C(CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2996.5	Semi standard non polar	33892256
Prostaglandin M,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCCC1=C(O[Si](C)(C)C)CCC1C(C=C(CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2807.5	Standard non polar	33892256
Prostaglandin M,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCCC1=C(O[Si](C)(C)C)CCC1C(C=C(CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3233.6	Standard polar	33892256
Prostaglandin M,4TMS,isomer #11	C[Si](C)(C)OC(=O)CCCC1C(O[Si](C)(C)C)=CCC1C(CC(=CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2915.6	Semi standard non polar	33892256
Prostaglandin M,4TMS,isomer #11	C[Si](C)(C)OC(=O)CCCC1C(O[Si](C)(C)C)=CCC1C(CC(=CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2894.8	Standard non polar	33892256
Prostaglandin M,4TMS,isomer #11	C[Si](C)(C)OC(=O)CCCC1C(O[Si](C)(C)C)=CCC1C(CC(=CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3268.7	Standard polar	33892256
Prostaglandin M,4TMS,isomer #12	C[Si](C)(C)OC(=O)CCCC1C(O[Si](C)(C)C)=CCC1C(C=C(CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2948.7	Semi standard non polar	33892256
Prostaglandin M,4TMS,isomer #12	C[Si](C)(C)OC(=O)CCCC1C(O[Si](C)(C)C)=CCC1C(C=C(CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2872.9	Standard non polar	33892256
Prostaglandin M,4TMS,isomer #12	C[Si](C)(C)OC(=O)CCCC1C(O[Si](C)(C)C)=CCC1C(C=C(CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3270.9	Standard polar	33892256
Prostaglandin M,4TMS,isomer #13	C[Si](C)(C)OC(=O)CCCC(=CC(O)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2966.1	Semi standard non polar	33892256
Prostaglandin M,4TMS,isomer #13	C[Si](C)(C)OC(=O)CCCC(=CC(O)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2855.7	Standard non polar	33892256
Prostaglandin M,4TMS,isomer #13	C[Si](C)(C)OC(=O)CCCC(=CC(O)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3290.6	Standard polar	33892256
Prostaglandin M,4TMS,isomer #14	C[Si](C)(C)OC(=O)CCC=C(CC(O)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2987.7	Semi standard non polar	33892256
Prostaglandin M,4TMS,isomer #14	C[Si](C)(C)OC(=O)CCC=C(CC(O)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2886.4	Standard non polar	33892256
Prostaglandin M,4TMS,isomer #14	C[Si](C)(C)OC(=O)CCC=C(CC(O)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3246.2	Standard polar	33892256
Prostaglandin M,4TMS,isomer #15	C[Si](C)(C)OC(=O)CCCC(=CC(O)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2901.1	Semi standard non polar	33892256
Prostaglandin M,4TMS,isomer #15	C[Si](C)(C)OC(=O)CCCC(=CC(O)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2917.1	Standard non polar	33892256
Prostaglandin M,4TMS,isomer #15	C[Si](C)(C)OC(=O)CCCC(=CC(O)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3353.7	Standard polar	33892256
Prostaglandin M,4TMS,isomer #16	C[Si](C)(C)OC(=O)CCC=C(CC(O)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2927.6	Semi standard non polar	33892256
Prostaglandin M,4TMS,isomer #16	C[Si](C)(C)OC(=O)CCC=C(CC(O)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2943.2	Standard non polar	33892256
Prostaglandin M,4TMS,isomer #16	C[Si](C)(C)OC(=O)CCC=C(CC(O)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3323.9	Standard polar	33892256
Prostaglandin M,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C)C1CCC(=O)C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2900.8	Semi standard non polar	33892256
Prostaglandin M,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C)C1CCC(=O)C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2855.8	Standard non polar	33892256
Prostaglandin M,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C)C1CCC(=O)C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3051.1	Standard polar	33892256
Prostaglandin M,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C)C1CCC(=O)C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2874.6	Semi standard non polar	33892256
Prostaglandin M,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C)C1CCC(=O)C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2899.0	Standard non polar	33892256
Prostaglandin M,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C)C1CCC(=O)C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3041.4	Standard polar	33892256
Prostaglandin M,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCCC(=O)CC(O[Si](C)(C)C)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O[Si](C)(C)C	2822.9	Semi standard non polar	33892256
Prostaglandin M,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCCC(=O)CC(O[Si](C)(C)C)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O[Si](C)(C)C	2888.3	Standard non polar	33892256
Prostaglandin M,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCCC(=O)CC(O[Si](C)(C)C)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O[Si](C)(C)C	3058.8	Standard polar	33892256
Prostaglandin M,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O)O[Si](C)(C)C	2990.8	Semi standard non polar	33892256
Prostaglandin M,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O)O[Si](C)(C)C	2809.2	Standard non polar	33892256
Prostaglandin M,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O)O[Si](C)(C)C	3238.7	Standard polar	33892256
Prostaglandin M,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O)O[Si](C)(C)C	2952.9	Semi standard non polar	33892256
Prostaglandin M,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O)O[Si](C)(C)C	2844.0	Standard non polar	33892256
Prostaglandin M,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O)O[Si](C)(C)C	3246.9	Standard polar	33892256
Prostaglandin M,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O)O[Si](C)(C)C	2950.8	Semi standard non polar	33892256
Prostaglandin M,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O)O[Si](C)(C)C	2874.3	Standard non polar	33892256
Prostaglandin M,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O)O[Si](C)(C)C	3274.4	Standard polar	33892256
Prostaglandin M,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O)O[Si](C)(C)C	2921.1	Semi standard non polar	33892256
Prostaglandin M,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O)O[Si](C)(C)C	2897.6	Standard non polar	33892256
Prostaglandin M,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O)O[Si](C)(C)C	3273.7	Standard polar	33892256
Prostaglandin M,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCCC1=C(O[Si](C)(C)C)CCC1C(CC(=CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2954.8	Semi standard non polar	33892256
Prostaglandin M,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCCC1=C(O[Si](C)(C)C)CCC1C(CC(=CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2843.2	Standard non polar	33892256
Prostaglandin M,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCCC1=C(O[Si](C)(C)C)CCC1C(CC(=CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3241.2	Standard polar	33892256
Prostaglandin M,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2955.3	Semi standard non polar	33892256
Prostaglandin M,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2884.9	Standard non polar	33892256
Prostaglandin M,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2960.4	Standard polar	33892256
Prostaglandin M,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2941.8	Semi standard non polar	33892256
Prostaglandin M,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2917.8	Standard non polar	33892256
Prostaglandin M,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C)C1CCC(O[Si](C)(C)C)=C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2962.7	Standard polar	33892256
Prostaglandin M,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2916.7	Semi standard non polar	33892256
Prostaglandin M,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2915.3	Standard non polar	33892256
Prostaglandin M,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3013.1	Standard polar	33892256
Prostaglandin M,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2900.0	Semi standard non polar	33892256
Prostaglandin M,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2937.1	Standard non polar	33892256
Prostaglandin M,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C)C1CC=C(O[Si](C)(C)C)C1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3004.1	Standard polar	33892256
Prostaglandin M,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=O)CC(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O[Si](C)(C)C(C)(C)C	3786.8	Semi standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=O)CC(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O[Si](C)(C)C(C)(C)C	3442.5	Standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=O)CC(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O[Si](C)(C)C(C)(C)C	3380.7	Standard polar	33892256
Prostaglandin M,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCCC1=C(O[Si](C)(C)C(C)(C)C)CCC1C(C=C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3870.5	Semi standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCCC1=C(O[Si](C)(C)C(C)(C)C)CCC1C(C=C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3395.0	Standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCCC1=C(O[Si](C)(C)C(C)(C)C)CCC1C(C=C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3476.8	Standard polar	33892256
Prostaglandin M,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCCC1C(O[Si](C)(C)C(C)(C)C)=CCC1C(CC(=CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3830.7	Semi standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCCC1C(O[Si](C)(C)C(C)(C)C)=CCC1C(CC(=CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3340.1	Standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCCC1C(O[Si](C)(C)C(C)(C)C)=CCC1C(CC(=CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3485.2	Standard polar	33892256
Prostaglandin M,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CCCC1C(O[Si](C)(C)C(C)(C)C)=CCC1C(C=C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3870.9	Semi standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CCCC1C(O[Si](C)(C)C(C)(C)C)=CCC1C(C=C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3315.7	Standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CCCC1C(O[Si](C)(C)C(C)(C)C)=CCC1C(C=C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3494.1	Standard polar	33892256
Prostaglandin M,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3852.2	Semi standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3451.9	Standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3496.0	Standard polar	33892256
Prostaglandin M,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3847.1	Semi standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3490.3	Standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3470.0	Standard polar	33892256
Prostaglandin M,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3819.9	Semi standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3382.8	Standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3529.4	Standard polar	33892256
Prostaglandin M,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3803.8	Semi standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3415.3	Standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3505.8	Standard polar	33892256
Prostaglandin M,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C(C)(C)C)C1CCC(=O)C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3803.2	Semi standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C(C)(C)C)C1CCC(=O)C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3542.9	Standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C(C)(C)C)C1CCC(=O)C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3357.4	Standard polar	33892256
Prostaglandin M,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C(C)(C)C)C1CCC(=O)C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3775.9	Semi standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C(C)(C)C)C1CCC(=O)C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3593.9	Standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C(C)(C)C)C1CCC(=O)C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3347.0	Standard polar	33892256
Prostaglandin M,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=O)CC(O[Si](C)(C)C(C)(C)C)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O[Si](C)(C)C(C)(C)C	3770.1	Semi standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=O)CC(O[Si](C)(C)C(C)(C)C)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O[Si](C)(C)C(C)(C)C	3344.8	Standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=O)CC(O[Si](C)(C)C(C)(C)C)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O[Si](C)(C)C(C)(C)C	3368.6	Standard polar	33892256
Prostaglandin M,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3871.3	Semi standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3394.0	Standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3479.4	Standard polar	33892256
Prostaglandin M,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3849.8	Semi standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3427.2	Standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3480.8	Standard polar	33892256
Prostaglandin M,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C(C)(C)C)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3869.4	Semi standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C(C)(C)C)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3314.5	Standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C(C)(C)C)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3495.5	Standard polar	33892256
Prostaglandin M,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C(C)(C)C)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3829.0	Semi standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C(C)(C)C)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3340.1	Standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C(C)(C)C)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3489.3	Standard polar	33892256
Prostaglandin M,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCCC1=C(O[Si](C)(C)C(C)(C)C)CCC1C(CC(=CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3853.0	Semi standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCCC1=C(O[Si](C)(C)C(C)(C)C)CCC1C(CC(=CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3426.4	Standard non polar	33892256
Prostaglandin M,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCCC1=C(O[Si](C)(C)C(C)(C)C)CCC1C(CC(=CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3475.8	Standard polar	33892256
Prostaglandin M,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3996.1	Semi standard non polar	33892256
Prostaglandin M,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3558.2	Standard non polar	33892256
Prostaglandin M,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3373.9	Standard polar	33892256
Prostaglandin M,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3970.1	Semi standard non polar	33892256
Prostaglandin M,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3586.7	Standard non polar	33892256
Prostaglandin M,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C(C)(C)C)C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3373.5	Standard polar	33892256
Prostaglandin M,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C(C)(C)C)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3988.6	Semi standard non polar	33892256
Prostaglandin M,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C(C)(C)C)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3458.4	Standard non polar	33892256
Prostaglandin M,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCC(=CC(O[Si](C)(C)C(C)(C)C)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3381.9	Standard polar	33892256
Prostaglandin M,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C(C)(C)C)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3939.6	Semi standard non polar	33892256
Prostaglandin M,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C(C)(C)C)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3477.1	Standard non polar	33892256
Prostaglandin M,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC=C(CC(O[Si](C)(C)C(C)(C)C)C1CC=C(O[Si](C)(C)C(C)(C)C)C1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3373.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (Non-derivatized) - 70eV, Positive	splash10-03y4-9862000000-293bdf633030a195d393	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin M GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Prostaglandin M (HMDB0256857)

MOL for HMDB0256857 (Prostaglandin M)

3D MOL for HMDB0256857 (Prostaglandin M)

3D SDF for HMDB0256857 (Prostaglandin M)

3D-SDF for HMDB0256857 (Prostaglandin M)

PDB for HMDB0256857 (Prostaglandin M)

3D PDB for HMDB0256857 (Prostaglandin M)

SMILES for HMDB0256857 (Prostaglandin M)

INCHI for HMDB0256857 (Prostaglandin M)

Structure for HMDB0256857 (Prostaglandin M)

3D Structure for HMDB0256857 (Prostaglandin M)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra