Structure database (LMSD)

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LM IDLMFA02000226
Common Name7S,8S-DiHOTrE
Systematic Name7S,8S-dihydroxy-9Z,12Z,15Z-octadecatrienoic acid
Synonyms(9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoic acid
Exact Mass
310.2144 (neutral)    Calculate m/z:
FormulaC18H30O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevFA 18:3;O2
PubChem CID16061036
KEGG IDC07357
InChIKeyVWKNCZXDXPBMJN-PODPQGHUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h3-4,6-7,10,13,16-17,19-20H,2,5,8-9,11-12,14-15H2,1H3,(H,21,22)/b4-3-,7-6-,13-10-/t16-,17-/m0/s1
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SMILES
OC(=O)CCCCC[C@H](O)[C@@H](O)/C=C\C/C=C\C/C=C\CC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
344.56Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP4.17Molar
Refractivity
90.70