Structure database (LMSD)

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LM IDLMFA01060231
Common NameMacaene
Systematic NameN-(9-oxo-10Z,12Z)-octadecadienoic 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]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106]
AbbrevFA 18:3;O
PubChem CID134812248
InChIKeyVGLABFRUPBCSOM-VRULOHATSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h5-6,8,11H,2-4,7,9-10,12-16H2,1H3,(H,20,21)/b6-5-,11-8-
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SMILES
OC(=O)CCCCCCCC(C/C=C\C=C/CCCC)=O
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StatusActive
ReferencesBioactive maca (Lepidium meyenii) alkamides are a result of traditional Andean postharvest drying practices. Eliana Esparza, Antonella Hadzich, Waltraud Kofer, Axel Mithofer and Eric G. Cosio. Phytochemistry. Volume 116, 2015, pp. 138-148.

https://www.sciencedirect.com/science/article/pii/S0031942215000965?via%3Dihub
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