Structure database (LMSD)

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LM IDLMFA02000008
Common Name9S,10R-dihydroxy-stearic acid
Systematic Name9S,10R-dihydroxy-octadecanoic acid
Synonyms-
Exact Mass
316.2614 (neutral)    Calculate m/z:
FormulaC18H36O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesHydroxy fatty acids[FA0105]
PubChem CID441460
InChIKeyVACHUYIREGFMSP-SJORKVTESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-
17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17+/m1/s1
SMILESC(CCCCCCC[C@H](O)[C@H](O)CCCCCCCC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
352.48Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP4.85Molar
Refractivity
90.99