Structure database (LMSD)

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LM IDLMFA02030025
Common Name9-B1-PhytoP
Systematic Name(S,E)-11-(2-ethyl-5-oxocyclopent-1-en-1-yl)-9-hydroxyundec-10-enoic acid
Synonyms(9S)-9-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 CID131839828
InChIKeyFBBJRRDLBWJGIR-RUMSDORHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H28O4/c1-2-14-10-13-17(20)16(14)12-11-15(19)8-6-4-3-5-7-9-18(21)22/h11-12,15,19H,2-10,13H2,1H3,(H,21,22)/b12-11+/t15-/m0/s1
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SMILES
C(CCCCCCC[C@H](O)/C=C/C1C(=O)CCC=1CC)(=O)O
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StatusActive (generated by computational methods)
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