Record Information
Version1.0
Creation date2010-04-08 22:13:02 UTC
Update date2019-11-26 03:14:42 UTC
Primary IDFDB017352
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,4,9-Cadinatriene
DescriptionConstituent of Acorus calamus (sweet flag). 1,4,9-Cadinatriene is found in herbs and spices and root vegetables.
CAS Number71609-04-6
Structure
Thumb
Synonyms
SynonymSource
(-)-Cadala-1,4,9-trienebiospider
1,4,9-Cadalatrienedb_source
Predicted PropertiesNot Available
Chemical FormulaC15H22
IUPAC name
InChI IdentifierInChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6-7,9-10,13,15H,5,8H2,1-4H3
InChI KeyKGEVYKNFJQYULL-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1CC=C(C)C2=CCC(C)=CC12
Average Molecular Weight202.3352
Monoisotopic Molecular Weight202.172150704
Classification
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 89.04%; H 10.96%DFC
Melting PointNot Available
Boiling PointBp0.01 80°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]22D -156.4 (c, 1 in CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38125
CRC / DFC (Dictionary of Food Compounds) IDKXH32-C:KXH32-C
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00020062
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference