Structure Database (LMSD)

O HO O N H
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

Main

Classification

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

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID
PDB ID
GuidePharm ID

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

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Updated at
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