Structure database (LMSD)

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LM IDLMFA02000317
Common Name9,10,18-trihydroxy-12Z-octadecenoic acid
Systematic Name9,10,18-trihydroxy-12Z-octadecenoic acid
Synonyms12-Octadecenoic acid, 9,10,18-trihydroxy-, (12Z)-; 9,10,18-Trihydroxyoctadec-
12-enoic acid
Exact Mass
330.2406 (neutral)    Calculate m/z:
FormulaC18H34O5
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID21159010
PlantFA ID10411
InChIKeyNFBTXRAFZLIQAU-YWEYNIOJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H34O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h
4,8,16-17,19-21H,1-3,5-7,9-15H2,(H,22,23)/b8-4-
SMILESC(CCCCCCCC(O)C(O)C/C=C\CCCCCO)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
358.63Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.88Molar
Refractivity
92.79