Structure Database (LMSD)

Common Name
Macaene
Systematic Name
N-(9-oxo-10Z,12Z)-octadecadienoic acid
Synonyms
LM ID
LMFA01060231
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lepidium meyenii (#153348)
Magnoliopsida (#3398)
Bioactive maca (Lepidium meyenii) alkamides are a result of traditional Andean postharvest drying practices.,
Phytochemistry, 2015
Pubmed ID: 25817836

String Representations

InChiKey (Click to copy)
VGLABFRUPBCSOM-VRULOHATSA-N
InChi (Click to copy)
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-
SMILES (Click to copy)
OC(=O)CCCCCCCC(C/C=C\C=C/CCCC)=O

Other Databases

PubChem CID
134812248

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 335.77
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.06
Molar Refractivity 87.38

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Created at
-
Updated at
24th Mar 2021