Structure Database (LMSD)

Common Name
11-methoxy-12,13-epoxy-9-octadecenoic acid
Systematic Name
11-methoxy-12,13-epoxy-9-octadecenoic acid
Synonyms
LM ID
LMFA01080007
Formula
C19H34O4
Exact Mass
Calculate m/z
326.24571
Sum Composition
FA 19:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Methoxy fatty acids [FA0108]
Unsaturated fatty acids [FA0103]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
WLOMJJRDPWCKSV-ACCUITESSA-N
InChi (Click to copy)
InChI=1S/C19H34O4/c1-3-4-10-14-17-19(23-17)16(22-2)13-11-8-6-5-7-9-12-15-18(20)21/h11,13,16-17,19H,3-10,12,14-15H2,1-2H3,(H,20,21)/b13-11+
SMILES (Click to copy)
C(/C(OC)C1OC1CCCCC)=C\CCCCCCCC(=O)O

Other Databases

CHEBI ID
187473
LIPIDBANK ID
DFA8015
PubChem CID
5283027

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 354.78
Topological Polar Surface Area 59.06
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 5.58
Molar Refractivity 94.23

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Created at
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Updated at
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