Showing metabocard for Cis-zeatin (BMDB0012204)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:34:06 UTC
Update Date2020-04-22 15:49:01 UTC
BMDB IDBMDB0012204
Secondary Accession Numbers
  • BMDB12204
Metabolite Identification
Common NameCis-zeatin
DescriptionZeatin, also known as (e)-zeatin or trans-zeatin, 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. Based on a literature review a significant number of articles have been published on Zeatin.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(e)-2-Methyl-4-(1H-purin-6-ylamino)-2-buten-1-olChEBI
(e)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-olChEBI
(e)-2-Methyl-4-(purin-6-ylamino)-2-buten-1-olChEBI
(e)-ZeatinChEBI
N6-(4-Hydroxyisopentenyl)adenineChEBI
trans-ZeatinKegg
ZeatinChEBI, HMDB
(2E)-2-Methyl-4-(9H-purin-6-ylamino)-2-buten-1-olHMDB
6-(4-Hydroxy-3-methyl-trans-2-butenylamino)purineHMDB
N6-(4-Hydroxy-3-methyl-trans-2-butenyl)adenineHMDB
ZTHMDB
ZTAHMDB
ZeatineHMDB
trans-6-(4-Hydroxy-3-methylbut-2-enyl)amino purineHMDB
Chemical FormulaC10H13N5O
Average Molecular Weight219.2431
Monoisotopic Molecular Weight219.112010063
IUPAC Name(2E)-2-methyl-4-[(1H-purin-6-yl)amino]but-2-en-1-ol
Traditional Name(2E)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol
CAS Registry Number32771-64-5
SMILES
C\C(CO)=C/CNC1=C2N=CN=C2N=CN1
InChI Identifier
InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
InChI KeyUZKQTCBAMSWPJD-FARCUNLSSA-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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.32ALOGPS
logP-0.34ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)6.11ChemAxon
pKa (Strongest Basic)0.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.72 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity63.3 m³·mol⁻¹ChemAxon
Polarizability23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012204
DrugBank IDDB11337
Phenol Explorer Compound IDNot Available
FooDB IDFDB002239
KNApSAcK IDC00000091
Chemspider ID395716
KEGG Compound IDC00371
BioCyc IDCPD-4210
BiGG IDNot Available
Wikipedia LinkZeatin
METLIN IDNot Available
PubChem Compound449093
PDB IDZEA
ChEBI ID16522
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available