Structure database (LMSD)

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LM IDLMFA02010006
Common Name(9R,13R)-10,11-dihydro-12-oxo-15-phytoenoic acid
Systematic Name(1R,2R)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneoctanoic 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 CID5716902
CHEBI ID49265
InChIKeyBZXZFDKIRZBJEP-GTOOTHNYSA-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/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-/t15-,16-/m1/s1
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SMILES
C(CCCCCCC[C@H]1[C@@H](C/C=C\CC)C(=O)CC1)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
326.05Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP4.75Molar
Refractivity
85.22