Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01050574
Common NameGallicynoic acid E
Systematic Name3,11,14-trihydroxy-octadeca-9-en-12-ynoic acid
Synonyms-
Exact Mass
326.2093 (neutral)    Calculate m/z:
FormulaC18H30O5
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
AbbrevFA 18:3;O3
PubChem CID24800366
InChIKeyIRDUBXGVWQSMKQ-YFHOEESVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O5/c1-2-3-9-15(19)12-13-16(20)10-7-5-4-6-8-11-17(21)14-18(22)23/h7,10,15-17,19-21H,2-6,8-9,11,14H2,1H3,(H,22,23)/b10-7-
Click to highlight InChI
SMILES
C(CC(O)CCCCC/C=C\C(O)C#CC(O)CCCC)(=O)O
Click to highlight SMILES
StatusActive
ReferencesGallicynoic Acids A−I, Acetylenic Acids from the Basidiomycete Coriolopsis gallica
J. Nat. Prod. 2008
DOI: 10.1021/np070638p
PMID: 18247526
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
353.35Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.10Molar
Refractivity
91.34