Structure database (LMSD)

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LM IDLMFA01050527
Common Namethreo-9,10-Dihydroxystearic acid
Systematic Name(9R,10R)-9,10-dihydroxyoctadecanoic acid
SynonymsThreo-9,10-dihydroxyoctadecanoic acid; UNII-SQL1V605V5; D8539_SIGMA; 9,10-
Dihydroxystearic acid, threo-
Exact Mass
316.2614 (neutral)    Calculate m/z:
FormulaC18H36O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
Alternative ClassesOctadecanoids[FA02]
PubChem CID12235228
KEGG IDC08314
PlantFA ID10295
InChIKeyVACHUYIREGFMSP-IAGOWNOFSA-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
SMILESO[C@H](CCCCCCCC)[C@@H](CCCCCCCC(=O)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