Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:01:25 UTC

Update Date

2022-03-07 02:51:26 UTC

HMDB ID

HMDB0012481

Secondary Accession Numbers

HMDB12481

Metabolite Identification

Common Name

(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate

Description

(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate 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 a small amount of articles have been published on (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate.

Structure

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

HMDB0012481
     RDKit          3D
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate
 57 57  0  0  0  0  0  0  0  0999 V2000
   -7.1815    0.2557   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8757   -0.9512   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3814   -1.1818   -1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037   -1.3623   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   -1.6216   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -0.5805   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274   -0.6147   -2.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260    0.5136    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    0.6086   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    1.6916    0.7115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4117    3.0725    0.4143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6905    3.3107    0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160    3.9593    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    3.1265    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    3.4612    1.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.8926    0.4777 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3925    0.7205    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    0.9198    0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672    0.1069    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718   -1.0967   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.3497   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669   -2.5091   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206   -1.5258    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9540   -0.9804   -0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -1.1930    1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951   -0.0080    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4598    1.0498   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2439    0.5364   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2569   -1.8717   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4038   -0.8646   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -0.3009   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654   -2.0991   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2929   -2.2757    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168   -0.5322    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -2.6026   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -1.8122    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    1.4882   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    0.2968    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.3578    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    0.7164   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    1.4119    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717    3.1950   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    3.8981    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    4.1849    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    4.8887    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    2.1288   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -0.1886    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.7522    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    1.8027    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    0.3723   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -1.2371   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178   -1.0576   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -2.5269    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379   -3.2105   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -3.5189    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -2.5278   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292   -1.8905    2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  1
 11 42  1  6
 12 43  1  0
 13 44  1  0
 13 45  1  0
 16 46  1  6
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 25 57  1  0
M  END

  Mrv0541 02251208052D          

 25 25  0  0  1  0            999 V2000
   18.9225   -7.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1155   -7.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8606   -8.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0537   -8.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7987   -9.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9917   -9.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4397   -8.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7368  -10.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9298  -10.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6749  -11.0775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1598  -11.7449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9848  -11.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6749  -12.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8902  -12.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2228  -12.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8902  -11.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2228  -10.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3090  -10.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6416   -9.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   -9.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2205   -9.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4668   -9.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7993   -9.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8856   -8.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0457   -9.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  1  0  0  0
 11 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
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012481

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m0/s1

> <INCHI_KEY>
CUJMXIQZWPZMNQ-PRDMLAEISA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.44408291304569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1S,2S,3S)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.6387851353333343

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.737781846335068

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2544321735983655

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9110631066810013

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
97.44439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-7-[(1S,2S,3S)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012481
     RDKit          3D
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate
 57 57  0  0  0  0  0  0  0  0999 V2000
   -7.1815    0.2557   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8757   -0.9512   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3814   -1.1818   -1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037   -1.3623   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   -1.6216   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -0.5805   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274   -0.6147   -2.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260    0.5136    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    0.6086   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    1.6916    0.7115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4117    3.0725    0.4143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6905    3.3107    0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160    3.9593    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    3.1265    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    3.4612    1.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.8926    0.4777 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3925    0.7205    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    0.9198    0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672    0.1069    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718   -1.0967   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.3497   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669   -2.5091   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206   -1.5258    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9540   -0.9804   -0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -1.1930    1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951   -0.0080    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4598    1.0498   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2439    0.5364   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2569   -1.8717   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4038   -0.8646   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -0.3009   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654   -2.0991   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2929   -2.2757    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168   -0.5322    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -2.6026   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -1.8122    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    1.4882   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    0.2968    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.3578    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    0.7164   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    1.4119    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717    3.1950   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    3.8981    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    4.1849    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    4.8887    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    2.1288   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -0.1886    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.7522    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    1.8027    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    0.3723   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -1.2371   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178   -1.0576   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -2.5269    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379   -3.2105   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -3.5189    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -2.5278   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292   -1.8905    2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  1
 11 42  1  6
 12 43  1  0
 13 44  1  0
 13 45  1  0
 16 46  1  6
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 25 57  1  0
M  END

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      35.322 -13.539   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.816 -13.859   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.340 -15.323   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.834 -15.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.358 -17.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.851 -17.429   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      28.821 -16.284   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      29.375 -18.893   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.869 -19.213   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.393 -20.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.298 -21.924   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      29.838 -21.924   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      27.393 -23.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.928 -22.694   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      24.683 -23.599   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      25.928 -21.154   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.683 -20.249   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.843 -18.717   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.598 -17.812   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.191 -18.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.945 -17.533   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.538 -18.159   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.292 -17.254   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.453 -15.723   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.885 -17.881   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   10   14   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0012481
HETATM    1  C1  UNL     1      -7.181   0.256  -0.683  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.876  -0.951  -1.519  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.381  -1.182  -1.692  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.804  -1.362  -0.326  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.334  -1.622  -0.286  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.482  -0.581  -0.866  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.227  -0.615  -2.062  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.926   0.514   0.004  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.432   0.609  -0.154  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.106   1.692   0.711  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.412   3.073   0.414  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.691   3.311   0.904  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.616   3.959   1.086  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.836   3.126   1.284  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.776   3.461   1.976  1.00  0.00           O  
HETATM   16  C13 UNL     1       1.606   1.893   0.478  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.392   0.720   1.017  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.821   0.920   0.788  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.567   0.107   0.075  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.072  -1.097  -0.582  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.708  -2.350  -0.066  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.167  -2.509  -0.205  1.00  0.00           C  
HETATM   23  C20 UNL     1       7.021  -1.526   0.484  1.00  0.00           C  
HETATM   24  O4  UNL     1       7.954  -0.980  -0.179  1.00  0.00           O  
HETATM   25  O5  UNL     1       6.818  -1.193   1.836  1.00  0.00           O  
HETATM   26  H1  UNL     1      -7.095  -0.008   0.410  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.460   1.050  -0.934  1.00  0.00           H  
HETATM   28  H3  UNL     1      -8.244   0.536  -0.881  1.00  0.00           H  
HETATM   29  H4  UNL     1      -7.257  -1.872  -1.014  1.00  0.00           H  
HETATM   30  H5  UNL     1      -7.404  -0.865  -2.478  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.924  -0.301  -2.203  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.265  -2.099  -2.292  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.293  -2.276   0.114  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.117  -0.532   0.351  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.163  -2.603  -0.808  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.070  -1.812   0.792  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.351   1.488  -0.354  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.227   0.297   1.037  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.030  -0.358   0.267  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.128   0.716  -1.213  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.065   1.412   1.785  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.372   3.195  -0.705  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.155   3.898   0.225  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.211   4.185   2.111  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.803   4.889   0.519  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.782   2.129  -0.567  1.00  0.00           H  
HETATM   47  H22 UNL     1       1.947  -0.189   0.603  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.215   0.752   2.147  1.00  0.00           H  
HETATM   49  H24 UNL     1       4.333   1.803   1.234  1.00  0.00           H  
HETATM   50  H25 UNL     1       5.642   0.372  -0.050  1.00  0.00           H  
HETATM   51  H26 UNL     1       2.973  -1.237  -0.560  1.00  0.00           H  
HETATM   52  H27 UNL     1       4.318  -1.058  -1.711  1.00  0.00           H  
HETATM   53  H28 UNL     1       4.347  -2.527   0.990  1.00  0.00           H  
HETATM   54  H29 UNL     1       4.238  -3.210  -0.644  1.00  0.00           H  
HETATM   55  H30 UNL     1       6.519  -3.519   0.182  1.00  0.00           H  
HETATM   56  H31 UNL     1       6.447  -2.528  -1.302  1.00  0.00           H  
HETATM   57  H32 UNL     1       7.129  -1.891   2.508  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7    7    8
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   16   41
CONECT   11   12   13   42
CONECT   12   43
CONECT   13   14   44   45
CONECT   14   15   15   16
CONECT   16   17   46
CONECT   17   18   47   48
CONECT   18   19   19   49
CONECT   19   20   50
CONECT   20   21   51   52
CONECT   21   22   53   54
CONECT   22   23   55   56
CONECT   23   24   24   25
CONECT   25   57
END

HMDB0012481
     RDKit          3D
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate
 57 57  0  0  0  0  0  0  0  0999 V2000
   -7.1815    0.2557   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8757   -0.9512   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3814   -1.1818   -1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037   -1.3623   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   -1.6216   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -0.5805   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274   -0.6147   -2.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260    0.5136    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    0.6086   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    1.6916    0.7115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4117    3.0725    0.4143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6905    3.3107    0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160    3.9593    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    3.1265    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    3.4612    1.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.8926    0.4777 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3925    0.7205    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    0.9198    0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672    0.1069    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718   -1.0967   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.3497   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669   -2.5091   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206   -1.5258    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9540   -0.9804   -0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -1.1930    1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951   -0.0080    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4598    1.0498   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2439    0.5364   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2569   -1.8717   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4038   -0.8646   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -0.3009   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654   -2.0991   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2929   -2.2757    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168   -0.5322    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -2.6026   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -1.8122    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    1.4882   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    0.2968    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.3578    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    0.7164   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    1.4119    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717    3.1950   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    3.8981    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    4.1849    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    4.8887    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    2.1288   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -0.1886    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.7522    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    1.8027    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    0.3723   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -1.2371   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178   -1.0576   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -2.5269    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379   -3.2105   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -3.5189    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -2.5278   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292   -1.8905    2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  1
 11 42  1  6
 12 43  1  0
 13 44  1  0
 13 45  1  0
 16 46  1  6
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5Z)-(15S)-11a-Hydroxy-9,15-dioxoprostanoate	Generator
(5Z)-(15S)-11a-Hydroxy-9,15-dioxoprostanoic acid	Generator
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoic acid	Generator
(5Z)-(15S)-11Α-hydroxy-9,15-dioxoprostanoate	Generator
(5Z)-(15S)-11Α-hydroxy-9,15-dioxoprostanoic acid	Generator
(5Z)-11alpha-Hydroxy-9,15-dioxoprost-5-enoate	HMDB
(5Z)-11alpha-Hydroxy-9,15-dioxoprost-5-enoic acid	HMDB
alpha-Hydroxy-9,15-dioxoprostanoate	HMDB
alpha-Hydroxy-9,15-dioxoprostanoic acid	HMDB
(5Z)-7-[(1S,2S,3S)-3-Hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoate	Generator

Chemical Formula

C₂₀H₃₂O₅

Average Molecular Weight

352.4651

Monoisotopic Molecular Weight

352.224974134

IUPAC Name

(5Z)-7-[(1S,2S,3S)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

Traditional Name

(5Z)-7-[(1S,2S,3S)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m0/s1

InChI Key

CUJMXIQZWPZMNQ-PRDMLAEISA-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
Cyclopentanol
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Ketone
Cyclic ketone
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0012481)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012481)

Source

Endogenous

Endogenous (HMDB: HMDB0012481)

Animal

Animal (HMDB: HMDB0012481)

Exogenous

Food

Food (HMDB: HMDB0012481)

Exogenous (HMDB: HMDB0012481)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0012481)

Modulator

Immunomodulator (HMDB: HMDB0012481)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012481)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.072 g/L	ALOGPS
logP	3.55	ALOGPS
logP	3.64	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	97.44 m³·mol⁻¹	ChemAxon
Polarizability	40.44 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
DarkChem	[M+H]+	187.91	31661259
DarkChem	[M-H]-	186.626	31661259
DeepCCS	[M+H]+	200.4	30932474
DeepCCS	[M-H]-	197.988	30932474
DeepCCS	[M-2H]-	232.332	30932474
DeepCCS	[M+Na]+	207.561	30932474
AllCCS	[M+H]+	192.3	32859911
AllCCS	[M+H-H2O]+	189.6	32859911
AllCCS	[M+NH4]+	194.7	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	191.9	32859911
AllCCS	[M+Na-2H]-	193.2	32859911
AllCCS	[M+HCOO]-	194.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate	CCCCCC(=O)CC[C@@H]1[C@@H](O)CC(=O)[C@H]1C\C=C/CCCC(O)=O	4353.1	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate	CCCCCC(=O)CC[C@@H]1[C@@H](O)CC(=O)[C@H]1C\C=C/CCCC(O)=O	2640.0	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate	CCCCCC(=O)CC[C@@H]1[C@@H](O)CC(=O)[C@H]1C\C=C/CCCC(O)=O	2756.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,1TMS,isomer #1	CCCCCC(=O)CC[C@@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O	2764.6	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,1TMS,isomer #2	CCCCCC(=O)CC[C@@H]1[C@@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2842.2	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,1TMS,isomer #3	CCCCCC(=O)CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@@H]1O	2825.8	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,1TMS,isomer #4	CCCCCC(=CC[C@@H]1[C@@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2890.9	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,1TMS,isomer #5	CCCCC=C(CC[C@@H]1[C@@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2926.1	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,1TMS,isomer #6	CCCCCC(=O)CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C)=C[C@@H]1O	2738.1	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TMS,isomer #1	CCCCCC(=O)CC[C@@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2747.8	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TMS,isomer #10	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	2885.7	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TMS,isomer #11	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	2898.1	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TMS,isomer #12	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C)=C[C@@H]1O)O[Si](C)(C)C	2773.8	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TMS,isomer #13	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C)=C[C@@H]1O)O[Si](C)(C)C	2789.8	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TMS,isomer #2	CCCCCC(=O)CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	2824.0	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TMS,isomer #3	CCCCCC(=CC[C@@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2797.5	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TMS,isomer #4	CCCCC=C(CC[C@@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2834.6	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TMS,isomer #5	CCCCCC(=O)CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C	2767.8	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TMS,isomer #6	CCCCCC(=O)CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O	2818.7	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TMS,isomer #7	CCCCCC(=CC[C@@H]1[C@@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2852.8	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TMS,isomer #8	CCCCC=C(CC[C@@H]1[C@@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2880.0	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TMS,isomer #9	CCCCCC(=O)CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O	2719.9	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #1	CCCCCC(=O)CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	2794.8	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #1	CCCCCC(=O)CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	2886.7	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #1	CCCCCC(=O)CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	2980.0	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #10	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	2872.8	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #10	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	2910.6	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #10	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	3191.2	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #11	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O)O[Si](C)(C)C	2781.1	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #11	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O)O[Si](C)(C)C	2793.3	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #11	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O)O[Si](C)(C)C	3294.4	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #12	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O)O[Si](C)(C)C	2800.3	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #12	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O)O[Si](C)(C)C	2810.7	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #12	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O)O[Si](C)(C)C	3299.3	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #2	CCCCCC(=CC[C@@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2778.9	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #2	CCCCCC(=CC[C@@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2859.2	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #2	CCCCCC(=CC[C@@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2943.0	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #3	CCCCC=C(CC[C@@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2806.6	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #3	CCCCC=C(CC[C@@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2871.6	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #3	CCCCC=C(CC[C@@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2947.9	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #4	CCCCCC(=O)CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C	2757.5	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #4	CCCCCC(=O)CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C	2769.2	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #4	CCCCCC(=O)CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C	2995.3	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #5	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2849.3	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #5	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2862.5	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #5	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3225.8	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #6	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2871.7	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #6	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2873.3	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #6	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3231.7	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #7	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2813.9	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #7	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2756.9	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #7	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3226.0	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #8	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2825.6	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #8	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2771.8	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #8	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3230.0	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #9	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	2855.3	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #9	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	2898.4	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TMS,isomer #9	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	3187.9	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TMS,isomer #1	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2850.9	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TMS,isomer #1	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2932.4	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TMS,isomer #1	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2900.7	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TMS,isomer #2	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2868.5	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TMS,isomer #2	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2943.5	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TMS,isomer #2	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2904.3	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TMS,isomer #3	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2830.8	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TMS,isomer #3	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2784.7	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TMS,isomer #3	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2916.8	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TMS,isomer #4	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2853.6	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TMS,isomer #4	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2801.1	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TMS,isomer #4	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2920.9	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,1TBDMS,isomer #1	CCCCCC(=O)CC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O	2994.4	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,1TBDMS,isomer #2	CCCCCC(=O)CC[C@@H]1[C@@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3098.3	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,1TBDMS,isomer #3	CCCCCC(=O)CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3066.9	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,1TBDMS,isomer #4	CCCCCC(=CC[C@@H]1[C@@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3132.0	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,1TBDMS,isomer #5	CCCCC=C(CC[C@@H]1[C@@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3143.8	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,1TBDMS,isomer #6	CCCCCC(=O)CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O	2981.6	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TBDMS,isomer #1	CCCCCC(=O)CC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3236.1	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TBDMS,isomer #10	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3333.6	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TBDMS,isomer #11	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3337.1	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TBDMS,isomer #12	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3243.3	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TBDMS,isomer #13	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3256.7	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TBDMS,isomer #2	CCCCCC(=O)CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	3262.7	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TBDMS,isomer #3	CCCCCC(=CC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3250.3	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TBDMS,isomer #4	CCCCC=C(CC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3259.9	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TBDMS,isomer #5	CCCCCC(=O)CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O[Si](C)(C)C(C)(C)C	3233.6	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TBDMS,isomer #6	CCCCCC(=O)CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3292.5	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TBDMS,isomer #7	CCCCCC(=CC[C@@H]1[C@@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3338.8	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TBDMS,isomer #8	CCCCC=C(CC[C@@H]1[C@@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3340.4	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,2TBDMS,isomer #9	CCCCCC(=O)CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O	3219.7	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #1	CCCCCC(=O)CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	3481.0	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #1	CCCCCC(=O)CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	3365.7	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #1	CCCCCC(=O)CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	3245.9	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #10	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3556.0	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #10	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3410.2	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #10	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3367.5	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #11	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3490.8	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #11	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3167.2	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #11	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3415.0	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #12	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3492.1	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #12	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3178.5	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #12	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3421.0	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #2	CCCCCC(=CC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3480.7	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #2	CCCCCC(=CC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3370.6	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #2	CCCCCC(=CC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3186.1	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #3	CCCCC=C(CC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3479.4	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #3	CCCCC=C(CC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3381.3	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #3	CCCCC=C(CC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3190.2	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #4	CCCCCC(=O)CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O[Si](C)(C)C(C)(C)C	3469.5	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #4	CCCCCC(=O)CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O[Si](C)(C)C(C)(C)C	3121.5	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #4	CCCCCC(=O)CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O[Si](C)(C)C(C)(C)C	3227.5	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #5	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3502.5	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #5	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3338.1	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #5	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3399.5	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #6	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3502.7	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #6	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3347.0	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #6	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3404.8	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #7	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3483.1	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #7	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3105.0	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #7	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3388.8	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #8	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3496.6	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #8	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3116.6	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #8	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3394.4	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #9	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3563.8	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #9	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3397.7	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,3TBDMS,isomer #9	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3363.9	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TBDMS,isomer #1	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3704.8	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TBDMS,isomer #1	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3521.7	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TBDMS,isomer #1	CCCCCC(=CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3210.6	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TBDMS,isomer #2	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3698.0	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TBDMS,isomer #2	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3529.7	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TBDMS,isomer #2	CCCCC=C(CC[C@H]1C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3214.2	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TBDMS,isomer #3	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3682.7	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TBDMS,isomer #3	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3247.5	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TBDMS,isomer #3	CCCCCC(=CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3202.2	Standard polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TBDMS,isomer #4	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3698.7	Semi standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TBDMS,isomer #4	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3255.4	Standard non polar	33892256
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate,4TBDMS,isomer #4	CCCCC=C(CC[C@H]1[C@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3206.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9l-6393000000-ae59241eb736ede4c95b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate GC-MS (2 TMS) - 70eV, Positive	splash10-009y-9104500000-cbf5e7748fa52b3a5c22	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate 10V, Positive-QTOF	splash10-00kr-0019000000-c2c186745c5391b63b4c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate 20V, Positive-QTOF	splash10-000i-5396000000-0c1ac357b80f3f42e4db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate 40V, Positive-QTOF	splash10-00g4-9210000000-b593e458f5dd9417d18d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate 10V, Negative-QTOF	splash10-0udi-0009000000-cc1b3be0427176acc396	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate 20V, Negative-QTOF	splash10-0gx0-2259000000-8f35c792e2c1fd72bf0b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate 40V, Negative-QTOF	splash10-0a4i-9531000000-eb4abe36f1e2702655e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate 10V, Positive-QTOF	splash10-014i-0009000000-b4b58012e7cfc4cfc9ac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate 20V, Positive-QTOF	splash10-014r-7349000000-d7bf1a8717d95099e438	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate 40V, Positive-QTOF	splash10-00kf-9300000000-3ff24cdf3119504a1335	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate 10V, Negative-QTOF	splash10-0f89-0009000000-32de0277c190ac2633cf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate 20V, Negative-QTOF	splash10-00si-1397000000-53d144e3e93f4a8c65cb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate 40V, Negative-QTOF	splash10-0a7l-9240000000-4422b83ff4edef0f7476	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029090

KNApSAcK ID

Not Available

Chemspider ID

30776612

KEGG Compound ID

C04671

BioCyc ID

HYDROXY-915-DIOXOPROSTA-13-ENOATE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481436

PDB ID

Not Available

ChEBI ID

15550

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate (HMDB0012481)

MOL for HMDB0012481 ((5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate)

3D MOL for HMDB0012481 ((5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate)

3D SDF for HMDB0012481 ((5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate)

3D-SDF for HMDB0012481 ((5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate)

PDB for HMDB0012481 ((5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate)

3D PDB for HMDB0012481 ((5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate)

SMILES for HMDB0012481 ((5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate)

INCHI for HMDB0012481 ((5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate)

Structure for HMDB0012481 ((5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate)

3D Structure for HMDB0012481 ((5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra