Structure Database (LMSD)

Common Name
9S,10R-epoxy-stearic acid
Systematic Name
9S,10R-epoxy-octadecanoic acid
Synonyms
LM ID
LMFA02000001
Formula
C18H34O3
Exact Mass
Calculate m/z
298.250795
Sum Composition
FA 18:1;O
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]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
IMYZYCNQZDBZBQ-SJORKVTESA-N
InChi (Click to copy)
InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H]1O[C@@H]1CCCCCCCC)(=O)O

Other Databases

CHEBI ID
138262
PubChem CID
119250
Cayman ID
36442

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 331.33
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.89
Molar Refractivity 87.63

Admin

Created at
-
Updated at
9th Jun 2022