Structure database (LMSD)

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LM IDLMFA02000013
Common Name12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid
Systematic Name12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid
Synonyms-
Exact Mass
312.2301 (neutral)    Calculate m/z:
FormulaC18H32O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Epoxy fatty acids[FA0107]
PubChem CID11954062
InChIKeyWCCLYKMJXGYGEN-SYMVGPSASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h
13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+/t15-,16-,17+/m0/s1
SMILESC(CCCCCCC[C@H](O)/C=C/[C@H]1O[C@H]1CCCCC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings1Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
337.48Topological Polar
Surface Area
70.06Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.93Molar
Refractivity
89.44