Structure database (LMSD)

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LM IDLMFA02000006
Common Name9R,10S,18-trihydroxy-stearic acid
Systematic Name9R,10S,18-trihydroxy-octadecanoic acid
Synonyms-
Exact Mass
332.2563 (neutral)    Calculate m/z:
FormulaC18H36O5
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesHydroxy fatty acids[FA0105]
PubChem CID12311165
InChIKeyOISFHODBOQNZAG-DLBZAZTESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h
16-17,19-21H,1-15H2,(H,22,23)/t16-,17+/m0/s1
SMILESC(CCCCCCC[C@@H](O)[C@@H](O)CCCCCCCCO)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
361.27Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP4.10Molar
Refractivity
92.89