Structure database (LMSD)

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LM IDLMFA02000014
Common Name9,12,13-TriHOME
Systematic Name9S,12S,13S-trihydroxy-10E-octadecenoic acid
SynonymsPinellic acid; Dihydrofulgidic 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 CID9858729
KEGG IDC14833
HMDB IDHMDB0004708
PlantFA ID10565
InChIKeyMDIUMSLCYIJBQC-MVFSOIOZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h
13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1
SMILESC(CCCCCCC[C@H](O)/C=C/[C@H](O)[C@@H](O)CCCCC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
358.63Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.88Molar
Refractivity
92.79