Structure Database (LMSD)

Common Name
15-methyl-15S-PGD2
Systematic Name
9S,15S-dihydroxy-11-oxo-15-methyl-5Z,13E-prostadienoic acid
Synonyms
  • 15-methyl-15S-Prostaglandin D2
LM ID
LMFA03010050
Formula
C21H34O5
Exact Mass
Calculate m/z
366.240625
Sum Composition
FA 21:4;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Prostaglandins [FA0301]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Synthesis and platelet aggregation inhibiting activity of prostaglandin D analogues.,
J Med Chem, 1983
Pubmed ID: 6854581

String Representations

InChiKey (Click to copy)
CTXLUMAOXBULOZ-QEQARHSSSA-N
InChi (Click to copy)
InChI=1S/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-18,22,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,21+/m1/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@](C)(O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O

Other Databases

LIPIDBANK ID
XPR1732
PubChem CID
5283051
Cayman ID
12730
GuidePharm ID
1903

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 392.89
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.21
Molar Refractivity 102.78

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Updated at
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