Structure database (LMSD)

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LM IDLMFA02000361
Common Name-
Systematic Name6,9R,10S-trihydroxy-7E12Z,15Z-octadecatrienoic acid
Synonyms-
Exact Mass
326.2093 (neutral)    Calculate m/z:
FormulaC18H30O5
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
AbbrevFA 18:3;O3
PubChem CID-
InChIKeyZSLSLXBXXIUXJO-QJTVQHGHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O5/c1-2-3-4-5-6-7-11-16(20)17(21)14-13-15(19)10-8-9-12-18(22)23/h3-4,6-7,13-17,19-21H,2,5,8-12H2,1H3,(H,22,23)/b4-3-,7-6-,14-13+/t15?,16-,17+/m0/s1
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SMILES
C(CCCCC(O)/C=C/[C@@H](O)[C@@H](O)C/C=C\C/C=C\CC)(=O)O
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StatusActive
ReferencesOxylipins From Dracontium Loretense
J Nat Prod. 2009
DOI: 10.1021/np8006205
PMID: 19341262
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
353.35Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.43Molar
Refractivity
92.61