Record Information
Version1.0
Creation date2010-04-08 22:13:48 UTC
Update date2019-11-26 03:16:21 UTC
Primary IDFDB018587
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(S)-Boldine
DescriptionAlkaloid from Sassafras and the leaves of Peumus boldus (boldo). Flavouring ingredient. (S)-Boldine is found in sweet bay.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Predicted PropertiesNot Available
Chemical FormulaC19H21NO4
IUPAC name
InChI IdentifierInChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3
InChI KeyLZJRNLRASBVRRX-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34
Average Molecular Weight327.3743
Monoisotopic Molecular Weight327.147058165
Classification
ClassificationNot classified
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.71%; H 6.47%; N 4.28%; O 19.55%DFC
Melting PointMp 161-163°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]13D +111 (c, 1.03 in EtOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID217564
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID248507
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39085
CRC / DFC (Dictionary of Food Compounds) IDCFH49-G:LLR98-D
EAFUS IDNot Available
Dr. Duke ID(+)-BOLDINE
BIGG IDNot Available
KNApSAcK IDNot Available
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).