Structure database (LMSD)

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LM IDLMFA05000647
Common NameCICUTOXIN
Systematic Name(8E,10E,12E,14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol
SynonymsCHEMBL140367; CHEBI:332141; C08402
Exact Mass
258.1620 (neutral)    Calculate m/z:
FormulaC17H22O2
CategoryFatty Acyls [FA]
Main ClassFatty alcohols [FA05]
Sub Class-
AbbrevFOH 17:7;O
PubChem CID25265910
KEGG IDC08402
CHEBI ID3695
InChIKeyFQVNSJQTSOVRKZ-JNRDBWBESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1
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SMILES
O[C@@H](/C=C/C=C/C=C/C#CC#CCCCO)CCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings0Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
301.76Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP3.17Molar
Refractivity
81.21