Structure database (LMSD)

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LM IDLMFA01060226
Common Name(E)-7,9-diene-11-carbonyl stearic acid
Systematic Name11-oxo-(7E,9E)-octdecadienoic acid
Synonyms-
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
AbbrevFA 18:3;O
PubChem CID-
InChIKeyDTNGNOOCSCWFAY-LQAKELLUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h6,9,12,15H,2-5,7-8,10-11,13-14,16H2,1H3,(H,20,21)/b9-6+,15-12+
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SMILES
C(CCCCC/C=C/C=C/C(=O)CCCCCCC)(=O)O
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StatusActive
ReferencesChemical constituents from Urtica fissa stem and their inhibitory effects on alpha-glucosidase activity.
Nat Prod Res. 2019
DOI: 10.1080/14786419.2019.1684279
PMID: 31674849
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
335.77Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.06Molar
Refractivity
87.38