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Showing metabocard for Dihydrozeatin (HMDB0012215)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:21:09 UTC
Update Date2020-09-28 06:37:33 UTC
HMDB IDHMDB0012215
Secondary Accession Numbers
  • HMDB12215
Metabolite Identification
Common NameDihydrozeatin
DescriptionDihydrozeatin (CAS: 23599-75-9) 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 an intermediate in zeatin biosynthesis. It is converted from dihydrozeatin riboside and is then converted into dihydrozeatin-O-glucoside via glycosyltransferases (EC 2.4.1.- ). Dihydrozeatin is a very strong basic compound (based on its pKa).
Structure
Data?1601243269
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-Methyl-4-(1H-purin-6-ylamino)butan-1-olChEBI
2-Methyl-4-(9H-purin-6-ylamino)butan-1-olChEBI
N6-(4-Hydroxyisopentanyl)adenineChEBI
N(6)-(4-Hydroxyisopentanyl)adenineChEBI
R-(+)-DihydrozeatinPhytoBank
2-Methyl-4-(1H-purin-6-ylamino)-1-butanolPhytoBank
2-Methyl-4-(purin-6-ylamino)-1-butanolPhytoBank
2-Methyl-4-(9H-purin-6-ylamino)-1-butanolPhytoBank
(±)-6-(4-Hydroxy-3-methylbutylamino)purinePhytoBank
(±)-DihydrozeatinPhytoBank
6-(4-Hydroxy-3-methylbutylamino)purinePhytoBank
dhZPhytoBank
Chemical FormulaC10H15N5O
Average Molecular Weight221.259
Monoisotopic Molecular Weight221.127660127
IUPAC Name(2R)-2-methyl-4-[(9H-purin-6-yl)amino]butan-1-ol
Traditional Name(2R)-2-methyl-4-(9H-purin-6-ylamino)butan-1-ol
CAS Registry Number37789-32-5
SMILES
C[C@@H](CO)CCNC1=NC=NC2=C1N=CN2
InChI Identifier
InChI=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)/t7-/m1/s1
InChI KeyXXFACTAYGKKOQB-SSDOTTSWSA-N
Chemical Taxonomy
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
Disposition

Route of exposure:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP0.87ALOGPS
logP0.023ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)9.87ChemAxon
pKa (Strongest Basic)4.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.72 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity62.37 m³·mol⁻¹ChemAxon
Polarizability23.57 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006y-4910000000-64e07d4d0ad79ac1f160Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-1190000000-eeed45e6f34029f4f288Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fri-5940000000-20ce0273455d75e25277Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9300000000-722b9fb7a98ff5ce3305Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0490000000-c80669658787bc48e39aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-008c-1940000000-97f5feb5ab1aa84752c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-1900000000-6c5349b3ee02af070cccSpectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00000093
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD-332
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound688447
PDB IDNot Available
ChEBI ID17874
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available