Structure database (LMSD)

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LM IDLMFA02030004
Common Name16-B1-PhytoP
Systematic Name8-(2-(3S-hydroxypent-1E-en-1-yl)-5-oxocyclopent-1-en-1-yl)octanoic acid
Synonyms(16S)-16-B1-PhytoP
Exact Mass
308.1988 (neutral)    Calculate m/z:
FormulaC18H28O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassPhytoprostanes [FA0203]
AbbrevFA 18:4;O2
PubChem CID50906754
InChIKeyWJSAFQZKYVRPGM-PABFRNLHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1
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SMILES
C(CCCCCCCC1C(=O)CCC=1/C=C/[C@@H](O)CC)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
332.20Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.07Molar
Refractivity
87.17