Record Information
Version1.0
Creation date2010-04-08 22:04:57 UTC
Update date2019-11-26 02:56:26 UTC
Primary IDFDB001400
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDihydrozeatin
DescriptionDihydrozeatin belongs to the class of organic compounds known as 6-alkylaminopurines. 6-alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Dihydrozeatin is a strong basic compound (based on its pKa). Dihydrozeatin has been detected, but not quantified in, several different foods, such as quinoa, other soy products, oyster mushrooms, japanese pumpkins, and common oregano. This could make dihydrozeatin a potential biomarker for the consumption of these foods.
CAS Number23599-75-9
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-4-(1H-purin-6-ylamino)butan-1-olbiospider
N6-(4-Hydroxyisopentanyl)adeninebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP-0.36ALOGPS
logP0.023ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)5.55ChemAxon
pKa (Strongest Basic)3.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.72 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity62.37 m³·mol⁻¹ChemAxon
Polarizability23.68 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H15N5O
IUPAC name2-methyl-4-[(3H-purin-6-yl)amino]butan-1-ol
InChI IdentifierInChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)
InChI KeyXXFACTAYGKKOQB-UHFFFAOYSA-N
Isomeric SMILESCC(CO)CCNC1=NC=NC2=C1NC=N2
Average Molecular Weight221.259
Monoisotopic Molecular Weight221.127660127
Classification
Description Belongs to the class of organic compounds known as 6-alkylaminopurines. 6-Alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct Parent6-alkylaminopurines
Alternative Parents
Substituents
  • 6-alkylaminopurine
  • Aminopyrimidine
  • Secondary aliphatic/aromatic amine
  • Pyrimidine
  • Imidolactam
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Secondary amine
  • Azacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
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
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-1290000000-f8d6b394f6cd7e52eabe2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fri-8950000000-c270671e42a1b1939eb02015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0670-9500000000-9a61b0e0cb035d07c1342015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0390000000-a80a09f6b08943c9a5a72015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0089-3940000000-e1cb1661139b51dc4dfe2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o0-3900000000-e0881ea9e8cc08324ddc2015-05-27View Spectrum
NMRNot Available
ChemSpider ID388705
ChEMBL IDNot Available
KEGG Compound IDC02029
Pubchem Compound ID439631
Pubchem Substance IDNot Available
ChEBI ID17874
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12215
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDDIHYDROZEATIN
BIGG IDNot Available
KNApSAcK IDC00000093
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 / Bioactivities
DescriptorIDDefinitionReference
phytohormonal26158 A plant growth regulator that modulates the formation of stems, leaves and flowers, as well as the development and ripening of fruit. The term includes endogenous and non-endogenous compounds (e.g. active compounds produced by bacteria on the leaf surface) as well as semi-synthetic and fully synthetic compounds.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).