Structure database (LMSD)

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LM IDLMFA02010005
Common Name(9S,13S)-15,16-dihydro-12-oxo-10-phytoenoic acid
Systematic Name(1S,2S)-4-oxo-5-pentyl-2-cyclopentene-1-octanoic acid
Synonyms-
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub Class12-oxophytodienoic acid metabolites [FA0201]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Carbocyclic fatty acids[FA0114]
AbbrevFA 18:3;O
PubChem CID16061076
InChIKeyDYAIBFMALFTKBR-HOTGVXAUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h13-16H,2-12H2,1H3,(H,20,21)/t15-,16-/m0/s1
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SMILES
C(CCCCCCC[C@@H]1[C@H](CCCCC)C(=O)C=C1)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
326.05Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP4.75Molar
Refractivity
85.22