Structure database (LMSD)

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LM IDLMFA03010131
Common NamePGB1
Systematic Name9-oxo-15S-hydroxy-8(12),13E-prostadienoic acid
SynonymsProstaglandin B1
Exact Mass
336.2301 (neutral)    Calculate m/z:
FormulaC20H32O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
LIPIDBANK IDXPR1100
PubChem CID5280388
KEGG IDC00959
HMDB IDHMDB0002982
CHEBI ID27624
CAYMAN ID11110
InChIKeyYBHMPNRDOVPQIN-VSOYFRJCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O4/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/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1
SMILESC1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1CCCCCCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
366.80Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.85Molar
Refractivity
96.41