Structure Database (LMSD)

Common Name
9-hydroperoxy-12,13-epoxy-10-octadecenoic acid
Systematic Name
9-hydroperoxy-12,13-epoxy-10-octadecenoic acid
Synonyms
LM ID
LMFA02000105
Formula
C18H32O5
Exact Mass
Calculate m/z
328.224975
Sum Composition
FA 18:2;O3
Status
Active
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]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
SZMWZFAMDRNPCL-BUHFOSPRSA-N
InChi (Click to copy)
InChI=1S/C18H32O5/c1-2-3-7-11-16-17(22-16)14-13-15(23-21)10-8-5-4-6-9-12-18(19)20/h13-17,21H,2-12H2,1H3,(H,19,20)/b14-13+
SMILES (Click to copy)
C(=C/C1OC1CCCCC)\C(OO)CCCCCCCC(=O)O

Other Databases

CHEBI ID
138081
PubChem CID
5282861

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 346.27
Topological Polar Surface Area 79.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.59
Molar Refractivity 90.80

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Created at
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Updated at
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