Structure database (LMSD)

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LM IDLMFA01050578
Common NameGallicynoic acid D
Systematic Name11,14-dihydroxyoctadeca-9Z-en-12-ynoic acid
Synonyms-
Exact Mass
310.2144 (neutral)    Calculate m/z:
FormulaC18H30O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
AbbrevFA 18:3;O2
PubChem CID-
InChIKeyABCUJZSRBYAWAE-XFXZXTDPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O4/c1-2-3-11-16(19)14-15-17(20)12-9-7-5-4-6-8-10-13-18(21)22/h9,12,16-17,19-20H,2-8,10-11,13H2,1H3,(H,21,22)/b12-9-
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SMILES
C(CCC(=O)O)CCCC/C=C\C(O)C#CC(O)CCCC
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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 Atoms22Rings0Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
344.56Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP3.85Molar
Refractivity
89.43