Structure Database (LMSD)

Common Name
Hydroxy-gamma-sanshool
Systematic Name
2'-hydroxy-N-(isobutyl)-tetradeca-2E,4E,8Z,10E,12E-pentaenamide
Synonyms
LM ID
LMFA08020325
Formula
C18H27NO2
Exact Mass
Calculate m/z
289.204179
Sum Composition
NA 18:5;O
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]

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)
CRPPMKFSMRODIQ-JDXPBYPHSA-N
InChi (Click to copy)
InChI=1S/C18H27NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h4-9,12-15,21H,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)O

Other Databases

KEGG ID
C17827
CHEBI ID
81359
PubChem CID
14135317

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 332.70
Topological Polar Surface Area 49.33
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.03
Molar Refractivity 90.92

Admin

Created at
23rd Apr 2021
Updated at
23rd Apr 2021