Structure Database (LMSD)
Common Name
Capsaicin
Systematic Name
8-Methyl-N-vanillyl-6E-nonenamide
Synonyms
LM ID
LMFA08020085
Formula
Exact Mass
Calculate m/z
305.199094
Sum Composition
Status
Active
3D model of Capsaicin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
YKPUWZUDDOIDPM-SOFGYWHQSA-N
InChi (Click to copy)
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
SMILES (Click to copy)
C1=CC(CNC(=O)CCCC/C=C/C(C)C)=CC(OC)=C1O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Capsicum
(#4071)
Magnoliopsida
(#3398)
THE CONSTITUTION OF CAPSAICIN, THE PUNGENT PRINCIPLE OF CAPSICUM. III,
J. Am. Chem. Soc., 1923
J. Am. Chem. Soc., 1923
DOI:
10.1021/ja01662a023
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
1
Aromatic Rings
1
Rotatable Bonds
9
Van der Waals Molecular Volume
320.87
Topological Polar Surface Area
58.56
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
3.79
Molar Refractivity
88.95
Admin
Created at
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Updated at
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