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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 04:39:43 UTC

Update Date

2022-03-07 03:17:57 UTC

HMDB ID

HMDB0062612

Secondary Accession Numbers

HMDB62612

Metabolite Identification

Common Name

17-phenyl-18,19,20-trinor-prostaglandin E2

Description

17-phenyl-18,19,20-trinor-prostaglandin E2, also known as 17-Phenyl-omega-trinor-pge2 or CL 116147, is classified as a member of the Prostaglandins and related compounds. Prostaglandins and related compounds 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. 17-phenyl-18,19,20-trinor-prostaglandin E2 is considered to be practically insoluble (in water) and acidic. 17-phenyl-18,19,20-trinor-prostaglandin E2 is an eicosanoid lipid molecule

Structure

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


  Mrv1652303231705392D          

 36 37  0  0  1  0            999 V2000
    1.1981   -2.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -2.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -0.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -0.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    0.4390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3621    0.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    0.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    1.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    1.7086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8544    1.5795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    2.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    0.9240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5099    1.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    0.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353   -0.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    0.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6484    0.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914   -1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629   -2.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476   -2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1191   -3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5060   -3.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   -2.8138    0.0000 C   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  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 17 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
M  END

HMDB0062612
     RDKit          3D
17-phenyl-18,19,20-trinor-prostaglandin E2
 58 59  0  0  0  0  0  0  0  0999 V2000
    6.9071    2.9042   -0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    1.9019    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    1.7617    0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    0.9300    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202   -0.0942    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    0.5616   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    1.3254   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645    1.0870   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    0.0446   -1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -0.9903   -0.9315 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0265   -1.6556    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -2.5446    0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -1.0912    1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -0.4325    1.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1760    0.8145    1.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043   -0.3587   -0.2851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1660   -0.8071   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -1.4171   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205   -1.8149   -1.0202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4453   -2.1062   -0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -0.8290   -2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126    0.5261   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872    0.5648   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966    0.7814   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5442    0.8320   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3599    0.6738    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731    0.4596    1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172    0.4089    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1280    0.8551    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    1.4403    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0128    0.3784    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -0.6751   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.7086    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164    1.3138   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673   -0.2453   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336    2.1370    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    1.7236   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.5629   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -0.4200   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -1.7807   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -1.9540    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -0.4073    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -1.0564    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    0.7484    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    0.7523   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -0.6057   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -1.6489    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -2.7632   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -2.4941    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -1.1719   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -0.7306   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659    1.2249   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373    0.8896   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6585    0.9090   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5547    1.0011   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2034    0.7195    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    0.3286    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955    0.2413    1.2289 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 16 10  1  0
 28 23  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  6
 13 41  1  0
 13 42  1  0
 14 43  1  1
 15 44  1  0
 16 45  1  6
 17 46  1  0
 18 47  1  0
 19 48  1  6
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
M  END


  Mrv1652303231705392D          

 36 37  0  0  1  0            999 V2000
    1.1981   -2.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -2.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -0.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -0.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    0.4390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3621    0.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    0.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    1.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    1.7086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8544    1.5795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    2.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    0.9240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5099    1.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    0.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353   -0.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    0.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6484    0.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914   -1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629   -2.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476   -2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1191   -3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5060   -3.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   -2.8138    0.0000 C   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  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 17 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062612

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCC(O)=O)=C(/[H])C[C@@]1([H])C(=O)C[C@@]([H])(O)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-20,22,24,26H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t18-,19+,20+,22+/m0/s1

> <INCHI_KEY>
FOBVMYJQWZOGGJ-XYRJXBATSA-N

> <FORMULA>
C23H30O5

> <MOLECULAR_WEIGHT>
386.488

> <EXACT_MASS>
386.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.269867101972665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.4699367796666656

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.470651141310213

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303359015002472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846960765153164

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
110.32809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-phenyl-trinor-PGE2

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062612
     RDKit          3D
17-phenyl-18,19,20-trinor-prostaglandin E2
 58 59  0  0  0  0  0  0  0  0999 V2000
    6.9071    2.9042   -0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    1.9019    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    1.7617    0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    0.9300    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202   -0.0942    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    0.5616   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    1.3254   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645    1.0870   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    0.0446   -1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -0.9903   -0.9315 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0265   -1.6556    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -2.5446    0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -1.0912    1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -0.4325    1.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1760    0.8145    1.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043   -0.3587   -0.2851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1660   -0.8071   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -1.4171   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205   -1.8149   -1.0202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4453   -2.1062   -0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -0.8290   -2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126    0.5261   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872    0.5648   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966    0.7814   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5442    0.8320   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3599    0.6738    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731    0.4596    1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172    0.4089    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1280    0.8551    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    1.4403    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0128    0.3784    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -0.6751   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.7086    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164    1.3138   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673   -0.2453   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336    2.1370    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    1.7236   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.5629   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -0.4200   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -1.7807   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -1.9540    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -0.4073    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -1.0564    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    0.7484    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    0.7523   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -0.6057   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -1.6489    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -2.7632   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -2.4941    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -1.1719   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -0.7306   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659    1.2249   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373    0.8896   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6585    0.9090   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5547    1.0011   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2034    0.7195    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    0.3286    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955    0.2413    1.2289 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 16 10  1  0
 28 23  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  6
 13 41  1  0
 13 42  1  0
 14 43  1  1
 15 44  1  0
 16 45  1  6
 17 46  1  0
 18 47  1  0
 19 48  1  6
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0       2.236  -3.800   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       3.570  -3.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.904  -3.800   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.238  -3.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.571  -3.800   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.905  -3.030   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.239  -3.800   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.905  -1.490   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.570  -1.490   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       2.236  -0.720   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       4.904  -0.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.904   0.820   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       6.276   0.120   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       3.658   1.725   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.193   1.249   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.134   3.189   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.674   3.189   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       7.195   2.948   0.000  0.00  0.00           H+0
HETATM   19  O   UNK     0       6.579   4.435   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.150   1.725   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       4.685   2.201   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       7.614   1.249   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       9.115   1.593   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       7.935  -0.258   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       7.111  -1.559   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       9.399  -0.733   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       9.079   0.773   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0      10.544   0.297   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.719  -2.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.184  -2.716   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.504  -4.222   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.969  -4.698   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.289  -6.204   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.145  -7.235   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.680  -6.759   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.360  -5.252   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   20                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   12   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

COMPND    HMDB0062612
HETATM    1  O1  UNL     1       6.907   2.904  -0.315  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.301   1.902   0.335  1.00  0.00           C  
HETATM    3  O2  UNL     1       8.698   1.762   0.401  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.391   0.930   0.990  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.820  -0.094   0.060  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.001   0.562  -1.067  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.914   1.325  -0.475  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.664   1.087  -0.730  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.200   0.045  -1.624  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.303  -0.990  -0.932  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.027  -1.656   0.173  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.860  -2.545   0.085  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.603  -1.091   1.485  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.270  -0.433   1.182  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.176   0.815   1.811  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.104  -0.359  -0.285  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.166  -0.807  -0.858  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.171  -1.417  -0.284  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.420  -1.815  -1.020  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.445  -2.106  -0.124  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.837  -0.829  -2.060  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.113   0.526  -1.487  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.187   0.565  -0.483  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.497   0.781  -0.927  1.00  0.00           C  
HETATM   25  C20 UNL     1      -7.544   0.832  -0.032  1.00  0.00           C  
HETATM   26  C21 UNL     1      -7.360   0.674   1.330  1.00  0.00           C  
HETATM   27  C22 UNL     1      -6.073   0.460   1.776  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.017   0.409   0.874  1.00  0.00           C  
HETATM   29  H1  UNL     1       9.128   0.855   0.596  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.608   1.440   1.601  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.013   0.378   1.729  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.658  -0.675  -0.362  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.104  -0.709   0.631  1.00  0.00           H  
HETATM   34  H6  UNL     1       5.716   1.314  -1.518  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.767  -0.245  -1.743  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.234   2.137   0.219  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.904   1.724  -0.234  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.460   0.563  -2.331  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.904  -0.420  -2.302  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.005  -1.781  -1.667  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.481  -1.954   2.178  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.321  -0.407   1.931  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.503  -1.056   1.640  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.047   0.748   2.764  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.189   0.752  -0.552  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.310  -0.606  -1.946  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.101  -1.649   0.772  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.174  -2.763  -1.543  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.104  -2.494   0.712  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.770  -1.172  -2.593  1.00  0.00           H  
HETATM   51  H23 UNL     1      -3.087  -0.731  -2.863  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.366   1.225  -2.303  1.00  0.00           H  
HETATM   53  H25 UNL     1      -3.137   0.890  -1.046  1.00  0.00           H  
HETATM   54  H26 UNL     1      -6.658   0.909  -2.007  1.00  0.00           H  
HETATM   55  H27 UNL     1      -8.555   1.001  -0.389  1.00  0.00           H  
HETATM   56  H28 UNL     1      -8.203   0.719   2.003  1.00  0.00           H  
HETATM   57  H29 UNL     1      -5.888   0.329   2.854  1.00  0.00           H  
HETATM   58  H30 UNL     1      -3.996   0.241   1.229  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8    8   36
CONECT    8    9   37
CONECT    9   10   38   39
CONECT   10   11   16   40
CONECT   11   12   12   13
CONECT   13   14   41   42
CONECT   14   15   16   43
CONECT   15   44
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19   47
CONECT   19   20   21   48
CONECT   20   49
CONECT   21   22   50   51
CONECT   22   23   52   53
CONECT   23   24   24   28
CONECT   24   25   54
CONECT   25   26   26   55
CONECT   26   27   56
CONECT   27   28   28   57
CONECT   28   58
END

HMDB0062612
     RDKit          3D
17-phenyl-18,19,20-trinor-prostaglandin E2
 58 59  0  0  0  0  0  0  0  0999 V2000
    6.9071    2.9042   -0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    1.9019    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    1.7617    0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    0.9300    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202   -0.0942    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    0.5616   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    1.3254   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645    1.0870   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    0.0446   -1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -0.9903   -0.9315 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0265   -1.6556    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -2.5446    0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -1.0912    1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -0.4325    1.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1760    0.8145    1.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043   -0.3587   -0.2851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1660   -0.8071   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -1.4171   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205   -1.8149   -1.0202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4453   -2.1062   -0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -0.8290   -2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126    0.5261   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872    0.5648   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966    0.7814   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5442    0.8320   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3599    0.6738    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731    0.4596    1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172    0.4089    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1280    0.8551    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    1.4403    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0128    0.3784    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -0.6751   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.7086    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164    1.3138   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673   -0.2453   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336    2.1370    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    1.7236   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.5629   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -0.4200   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -1.7807   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -1.9540    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -0.4073    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -1.0564    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    0.7484    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    0.7523   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -0.6057   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -1.6489    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -2.7632   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -2.4941    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -1.1719   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -0.7306   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659    1.2249   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373    0.8896   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6585    0.9090   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5547    1.0011   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2034    0.7195    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    0.3286    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955    0.2413    1.2289 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
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 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
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 25 26  2  0
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 27 28  2  0
 16 10  1  0
 28 23  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
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 13 41  1  0
 13 42  1  0
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 15 44  1  0
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 17 46  1  0
 18 47  1  0
 19 48  1  6
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17-Phenyl-18,19,20-trinor-pge2	ChEBI
17-Phenyl-omega-trinor-pge2	ChEBI
17-Phenyl-omega-trinor-prostaglandin e2	ChEBI
17-Phenyltrinor-pge2	ChEBI
17-Phenyltrinor-prostaglandin e2	ChEBI
CL 116147	ChEBI
17-Phenyl-omega-trinor pge2	MeSH
17-Phenyltrinorprostaglandin e2	MeSH
17-PH-Trinor-pge2	MeSH

Chemical Formula

C₂₃H₃₀O₅

Average Molecular Weight

386.488

Monoisotopic Molecular Weight

386.209324066

IUPAC Name

(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid

Traditional Name

17-phenyl-trinor-PGE2

CAS Registry Number

Not Available

SMILES

[H]\C(CCCC(O)=O)=C(/[H])C[C@@]1([H])C(=O)C[C@@]([H])(O)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C23H30O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-20,22,24,26H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t18-,19+,20+,22+/m0/s1

InChI Key

FOBVMYJQWZOGGJ-XYRJXBATSA-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
Monocyclic benzene moiety
Cyclopentanol
Fatty acid
Benzenoid
Unsaturated fatty acid
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Prostaglandins (LMFA03010067 )

Ontology

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	0.022 g/l	ALOGPS
LogP	3.14	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.14	ALOGPS
logP	3.47	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	110.33 m³·mol⁻¹	ChemAxon
Polarizability	43.27 Å³	ChemAxon
Number of Rings	2	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]+	195.545	31661259
DarkChem	[M-H]-	188.197	31661259
DeepCCS	[M+H]+	193.233	30932474
DeepCCS	[M-H]-	191.409	30932474
DeepCCS	[M-2H]-	225.271	30932474
DeepCCS	[M+Na]+	199.045	30932474
AllCCS	[M+H]+	199.8	32859911
AllCCS	[M+H-H2O]+	197.2	32859911
AllCCS	[M+NH4]+	202.2	32859911
AllCCS	[M+Na]+	202.9	32859911
AllCCS	[M-H]-	198.8	32859911
AllCCS	[M+Na-2H]-	200.3	32859911
AllCCS	[M+HCOO]-	202.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
17-phenyl-18,19,20-trinor-prostaglandin E2	[H]\C(CCCC(O)=O)=C(/[H])C[C@@]1([H])C(=O)C[C@@]([H])(O)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCC1=CC=CC=C1	5061.4	Standard polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2	[H]\C(CCCC(O)=O)=C(/[H])C[C@@]1([H])C(=O)C[C@@]([H])(O)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCC1=CC=CC=C1	3031.1	Standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2	[H]\C(CCCC(O)=O)=C(/[H])C[C@@]1([H])C(=O)C[C@@]([H])(O)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCC1=CC=CC=C1	3251.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
17-phenyl-18,19,20-trinor-prostaglandin E2,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C1	3238.6	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1CC(=O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@@H](O)CCC1=CC=CC=C1	3223.5	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,1TMS,isomer #3	C[Si](C)(C)O[C@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)CCC1=CC=CC=C1	3285.3	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,1TMS,isomer #4	C[Si](C)(C)OC1=C(C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCC2=CC=CC=C2)[C@H](O)C1	3221.4	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,1TMS,isomer #5	C[Si](C)(C)OC1=C[C@@H](O)[C@H](/C=C/[C@@H](O)CCC2=CC=CC=C2)[C@H]1C/C=C\CCCC(=O)O	3138.3	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C1	3152.3	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C	3190.3	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C1	3180.1	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C1	3115.0	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TMS,isomer #5	C[Si](C)(C)O[C@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)CCC1=CC=CC=C1	3154.2	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TMS,isomer #6	C[Si](C)(C)OC1=C(C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCC2=CC=CC=C2)[C@H](O[Si](C)(C)C)C1	3189.3	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TMS,isomer #7	C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](/C=C/[C@@H](O)CCC2=CC=CC=C2)[C@H]1C/C=C\CCCC(=O)O	3128.7	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TMS,isomer #8	C[Si](C)(C)OC1=C(C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@H](CCC2=CC=CC=C2)O[Si](C)(C)C)[C@H](O)C1	3199.8	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TMS,isomer #9	C[Si](C)(C)OC1=C[C@@H](O)[C@H](/C=C/[C@H](CCC2=CC=CC=C2)O[Si](C)(C)C)[C@H]1C/C=C\CCCC(=O)O	3114.5	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C	3141.6	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C1	3155.7	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C1	3118.1	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C)C[C@@H](O)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C	3180.1	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@@H](O)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C	3114.1	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TMS,isomer #6	C[Si](C)(C)OC1=C(C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@H](CCC2=CC=CC=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1	3174.7	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TMS,isomer #7	C[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C)[C@H](/C=C/[C@H](CCC2=CC=CC=C2)O[Si](C)(C)C)[C@H]1C/C=C\CCCC(=O)O	3125.1	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C	3176.4	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C	3119.9	Standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C	3365.0	Standard polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C	3128.4	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C	2933.5	Standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C	3394.2	Standard polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C1	3494.6	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@@H](O)CCC1=CC=CC=C1	3432.4	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)CCC1=CC=CC=C1	3522.4	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCC2=CC=CC=C2)[C@H](O)C1	3484.8	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C[C@@H](O)[C@H](/C=C/[C@@H](O)CCC2=CC=CC=C2)[C@H]1C/C=C\CCCC(=O)O	3377.3	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C1	3644.9	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3688.0	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C1	3681.0	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C1	3602.5	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)CCC1=CC=CC=C1	3622.5	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCC2=CC=CC=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	3649.0	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/[C@@H](O)CCC2=CC=CC=C2)[C@H]1C/C=C\CCCC(=O)O	3608.0	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@H](CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)C1	3670.9	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C[C@@H](O)[C@H](/C=C/[C@H](CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\CCCC(=O)O	3578.1	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3820.6	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C1	3836.5	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@@H](O)CCC1=CC=CC=C1	3813.6	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3858.6	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3794.9	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@H](CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1	3807.4	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/[C@H](CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\CCCC(=O)O	3787.9	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3968.7	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3769.9	Standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\CC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3581.8	Standard polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3950.8	Semi standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3510.1	Standard non polar	33892256
17-phenyl-18,19,20-trinor-prostaglandin E2,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3599.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-4539000000-461b89516fbf1f6e34b9	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 GC-MS (3 TMS) - 70eV, Positive	splash10-000i-5300490000-84dfc5b32ef657825e27	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 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 - 17-phenyl-18,19,20-trinor-prostaglandin E2 10V, Positive-QTOF	splash10-0gb9-0009000000-81dee2130192ce38c4f7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 20V, Positive-QTOF	splash10-0gbc-1249000000-2cf30472d4a5508d3aa0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 40V, Positive-QTOF	splash10-000l-9611000000-e4ffe695790110503dc6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 10V, Negative-QTOF	splash10-00kr-0009000000-c626c6b35007b755bef7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 20V, Negative-QTOF	splash10-014r-0119000000-c1f8bdd7bf316a6957b6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 40V, Negative-QTOF	splash10-0a4i-9453000000-3d360e7468fa4b158c6a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 10V, Positive-QTOF	splash10-0ldi-0049000000-165ea80356b7cd78e84f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 20V, Positive-QTOF	splash10-1000-1297000000-9aef739770db663c079e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 40V, Positive-QTOF	splash10-0006-7953000000-2232fb9f1ffd92e600e7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 10V, Negative-QTOF	splash10-000i-0029000000-6118cb1236beb822590f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 20V, Negative-QTOF	splash10-014i-0059000000-b0266902470ecabac67f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-phenyl-18,19,20-trinor-prostaglandin E2 40V, Negative-QTOF	splash10-0006-9657000000-fd4993dbded801d6efb8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

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

5283068

PDB ID

Not Available

ChEBI ID

87820

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 17-phenyl-18,19,20-trinor-prostaglandin E2 (HMDB0062612)

MOL for HMDB0062612 (17-phenyl-18,19,20-trinor-prostaglandin E2)

3D MOL for HMDB0062612 (17-phenyl-18,19,20-trinor-prostaglandin E2)

3D SDF for HMDB0062612 (17-phenyl-18,19,20-trinor-prostaglandin E2)

3D-SDF for HMDB0062612 (17-phenyl-18,19,20-trinor-prostaglandin E2)

PDB for HMDB0062612 (17-phenyl-18,19,20-trinor-prostaglandin E2)

3D PDB for HMDB0062612 (17-phenyl-18,19,20-trinor-prostaglandin E2)

SMILES for HMDB0062612 (17-phenyl-18,19,20-trinor-prostaglandin E2)

INCHI for HMDB0062612 (17-phenyl-18,19,20-trinor-prostaglandin E2)

Structure for HMDB0062612 (17-phenyl-18,19,20-trinor-prostaglandin E2)

3D Structure for HMDB0062612 (17-phenyl-18,19,20-trinor-prostaglandin E2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra