Structure Database (LMSD)

Common Name
18-hydroxy-9S,10R-epoxy-stearic acid
Systematic Name
18-hydroxy-9S,10R-epoxy-octadecanoic acid
Synonyms
LM ID
LMFA02000004
Formula
C18H34O4
Exact Mass
Calculate m/z
314.24571
Sum Composition
FA 18:1;O2
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]
Hydroxy fatty acids [FA0105]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
ITTPZDMHCNGAGQ-SJORKVTESA-N
InChi (Click to copy)
InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17+/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H]1O[C@@H]1CCCCCCCCO)(=O)O

Other Databases

CHEBI ID
138255
PubChem CID
16061046

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 340.12
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.15
Molar Refractivity 89.53

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Created at
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Updated at
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