Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03010133
Common NamePGC2
Systematic Name9-oxo-15S-hydroxy-5Z,11Z,13E-prostatrienoic acid
SynonymsProstaglandin C2
Exact Mass
334.2144 (neutral)    Calculate m/z:
FormulaC20H30O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
LIPIDBANK IDXPR1201
PubChem Compound ID (CID)5280882
METABOLOMICS ID-
KEGG IDC05955
HMDB ID-
YMDB ID-
CHEBI ID27555
InChIKeyCMBOTAQMTNMTBD-KLASNZEFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(2
3)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-,18+/
m0/s1
SMILESCCCCC[C@@H](O)/C=C/C1=CCC(=O)[C@H]1C/C=C\CCCC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
364.16Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.49Molar
Refractivity
96.24    
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