Structure Database (LMSD)
Common Name
Dihydrocapsaicin
Systematic Name
8-Methyl-N-vanillyl-nonamide
Synonyms
LM ID
LMFA08020318
Formula
Exact Mass
Calculate m/z
307.214744
Sum Composition
Status
Active
3D model of Dihydrocapsaicin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Capsicum annuum
(#4072)
Magnoliopsida
(#3398)
Constitution and biosynthesis of capsaicin,
J. Chem. Soc. C,, 1968
J. Chem. Soc. C,, 1968
DOI:
10.1039/J39680000442
String Representations
InChiKey (Click to copy)
XJQPQKLURWNAAH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
SMILES (Click to copy)
C1=CC(CNC(=O)CCCCCCC(C)C)=CC(OC)=C1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
1
Aromatic Rings
1
Rotatable Bonds
10
Van der Waals Molecular Volume
323.51
Topological Polar Surface Area
58.56
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.01
Molar Refractivity
89.05
Admin
Created at
15th Apr 2021
Updated at
15th Apr 2021