Structure Database (LMSD)

Common Name
Methyl nonadeca-15,17-dienoate
Systematic Name
Methyl nonadeca-15Z,17Z-dienoate
Synonyms
LM ID
LMFA01031175
Formula
C20H36O2
Exact Mass
Calculate m/z
308.27153
Sum Composition
FA 20:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nigella sativa (#555479)
Magnoliopsida (#3398)
Novel lipid constituents identified in seeds of Nigella sativa (Linn),
J. Braz. Chem. Soc., 2008

String Representations

InChiKey (Click to copy)
BDWYJHVGEIPXSA-OUPQRBNQSA-N
InChi (Click to copy)
InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-2/h3-6H,7-19H2,1-2H3/b4-3-,6-5-
SMILES (Click to copy)
C(CCCCCCCCCCCCC/C=C\C=C/C)(=O)OC

Other Databases

PubChem CID
171120552

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 364.22
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 6.36
Molar Refractivity 95.99

Admin

Created at
23rd Oct 2019
Updated at
5th Mar 2021