Record Information
Version1.0
Creation date2010-04-08 22:11:13 UTC
Update date2019-11-26 03:09:53 UTC
Primary IDFDB014347
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFeruloylspermidine
DescriptionFeruloylspermidine belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. Feruloylspermidine is possibly neutral. Feruloylspermidine has been detected, but not quantified in, fruits and garden tomato. This could make feruloylspermidine a potential biomarker for the consumption of these foods.
CAS Number70185-60-3
Structure
Thumb
Synonyms
SynonymSource
Feruloylspermidinedb_source
Predicted Properties
PropertyValueSource
logP-1.1ChemAxon
pKa (Strongest Acidic)4.72ChemAxon
pKa (Strongest Basic)10.61ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area100.1 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity93.79 m³·mol⁻¹ChemAxon
Polarizability38.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H19N3
IUPAC name(2E)-N-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid
InChI IdentifierInChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
InChI KeyATHGHQPFGPMSJY-UHFFFAOYSA-N
Isomeric SMILESNCCCCNCCCN
Average Molecular Weight145.2459
Monoisotopic Molecular Weight145.157897623
Classification
Description belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylamines
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.53%; H 8.47%; N 13.07%; O 14.93%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot 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 IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDHCS12-B:JPT00-K
EAFUS IDNot Available
Dr. Duke IDNot Available
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 IDSJWK26-A:JPT00-K
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