Structure database (LMSD)

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LM IDLMFA01030140
Common NameCaleic acid
Systematic Name3E,9Z,12Z-octadecatrienoic acid
Synonymstrans-3, cis-9, cis-12-octadecatrienoic acid; C18:3n-6,9,15
Exact Mass
278.2246 (neutral)    Calculate m/z:
FormulaC18H30O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
Alternative ClassesOctadecanoids[FA02]
AbbrevFA 18:3
LIPIDBANK IDDFA0179
PubChem CID5282815
PlantFA ID10098
InChIKeyFEWFGHQMEYATJR-XTEDJDMISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,15-16H,2-5,8,11-14,17H2,1H3,(H,19,20)/b7-6-,10-9-,16-15+
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SMILES
C(CCC/C=C/CC(=O)O)/C=C\C/C=C\CCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
326.98Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.66Molar
Refractivity
86.90