Structure database (LMSD)

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LM IDLMFA02010009
Common Name(9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid
Systematic Name(1S,2S)-3-oxo-2-(2'Z-pentenyl)cyclopentanehexanoic acid
Synonyms-
Exact Mass
266.1882 (neutral)    Calculate m/z:
FormulaC16H26O3
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 16:3;O
PubChem CID11369140
InChIKeyWIJWBOWLVOOYFR-DWMAKUKJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C16H26O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,13-14H,2,4,6-12H2,1H3,(H,18,19)/b5-3-/t13-,14-/m0/s1
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SMILES
C(CCCCC[C@@H]1[C@H](C/C=C\CC)C(=O)CC1)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings1Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
291.45Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP3.97Molar
Refractivity
75.99