Structure Database (LMSD)

Common Name
N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide
Systematic Name
(2E,4E,8E,10E,12E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide
Synonyms
  • hydroxy-gamma-isosanshool
LM ID
LMFA08020186
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]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]

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-FMBIJHKPSA-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/C=C/CC/C=C/C=C/C(=O)NCC(O)(C)C

Other Databases

HMDB ID
HMDB0031183
CHEBI ID
174066
PubChem CID
14135316

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

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Created at
-
Updated at
23rd Apr 2021