Structure Database (LMSD)

Common Name
9,10-epoxy-13-oxo-11-octadecenoic acid
Systematic Name
9,10-epoxy-13-oxo-11-octadecenoic acid
Synonyms
LM ID
LMFA02000279
Formula
C18H30O4
Exact Mass
Calculate m/z
310.21441
Sum Composition
FA 18:3;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
BJIKXWWZEPAKQC-BUHFOSPRSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+
SMILES (Click to copy)
C1(OC1CCCCCCCC(=O)O)/C=C/C(=O)CCCCC

Other Databases

CHEBI ID
167983
PubChem CID
5283017

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 334.84
Topological Polar Surface Area 66.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.85
Molar Refractivity 87.93

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Updated at
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