Structure Database (LMSD)

Common Name
Hydroxy-alpha-sanshool
Systematic Name
2'-hydroxy-N-(isobutyl)-tetradeca-2E,6Z,8E,10E-tetraenamide
Synonyms
LM ID
LMFA08020326
Formula
C16H25NO2
Exact Mass
Calculate m/z
263.188529
Sum Composition
NA 16:4;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)
LHFKHAVGGJJQFF-UEOYEZOQSA-N
InChi (Click to copy)
InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+
SMILES (Click to copy)
C(/C=C/CC/C=C\C=C\C=C\C)(=O)NCC(C)(C)O

Other Databases

CHEBI ID
172306
PubChem CID
10084135

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 300.74
Topological Polar Surface Area 49.33
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.47
Molar Refractivity 81.78

Admin

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