Structure Database (LMSD)

Common Name
gamma-sanshool
Systematic Name
N-(2-methylpropyl)tetradeca-2E,4E,8Z,10E,12E-pentaenamide
Synonyms
LM ID
LMFA08020179
Formula
C18H27NO
Exact Mass
Calculate m/z
273.209264
Sum Composition
NA 18:5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Zanthoxylum bungeanum (#328401)
Magnoliopsida (#3398)
Alkylamides from pericarps of Zanthoxylum bungeanum,
Phytochemistry, 1997

String Representations

InChiKey (Click to copy)
KVUKDCFEXVWYBN-JDXPBYPHSA-N
InChi (Click to copy)
InChI=1S/C18H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h4-9,12-15,17H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8-,13-12+,15-14+
SMILES (Click to copy)
C(/C=C/C=C/CC/C=C\C=C\C=C\C)(=O)NCC(C)C

Other Databases

CHEBI ID
66167
PubChem CID
6440615

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 323.91
Topological Polar Surface Area 29.10
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.62
Molar Refractivity 88.95

Admin

Created at
-
Updated at
23rd Apr 2021