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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-04-06 16:21:40 UTC
Update Date2022-09-22 18:34:20 UTC
HMDB IDHMDB0012245
Secondary Accession Numbers
  • HMDB12245
Metabolite Identification
Common NameKinetin
DescriptionKinetin, also known as 6-furfuryladenine, 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. Kinetin has been detected, but not quantified in, several different foods, such as lupines (Lupinus), lindens (Tilia), grapes (Vitis), japanese pumpkins (Cucurbita maxima), and butternut squashes (Cucurbita moschata). This could make kinetin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Kinetin.
Structure
Data?1582753032
Synonyms
ValueSource
6-(Furfurylamino)purineChEBI
6-FurfuryladenineChEBI
N-FurfuryladenineChEBI
N(6)-(Furfurylamino)purineChEBI
N(6)-FurfuryladenineChEBI
6 FurfuryladenineMeSH
6 FurfurylaminopurineMeSH
6-FurfurylaminopurineMeSH
6-[(Furan-2-ylmethyl)amino]-9H-purineHMDB
Furan-2-ylmethyl-(9H-purin-6-yl)-aminHMDB
Furfuryl(purin-6-yl)amineHMDB
N-(2-Furanylmethyl)-1H-purin-6-amineHMDB
N-(2-Furylmethyl)-1H-purin-6-amineHMDB
N-(2-Furylmethyl)-9H-purin-6-amineHMDB
N-(2-Furylmethyl)-N-(9H-purin-6-yl)amineHMDB
N-1H-Purin-6-yl-2-furanmethanamineHMDB
N-Furfuryl-adenineHMDB
N6-(furfurylamino)PurineHMDB
N6-FurfuryladenineHMDB
Chemical FormulaC10H9N5O
Average Molecular Weight215.2114
Monoisotopic Molecular Weight215.080709935
IUPAC NameN-[(furan-2-yl)methyl]-7H-purin-6-amine
Traditional Name6 furfurylaminopurine
CAS Registry Number525-79-1
SMILES
C(NC1=NC=NC2=C1NC=N2)C1=CC=CO1
InChI Identifier
InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
InChI KeyQANMHLXAZMSUEX-UHFFFAOYSA-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
  • Furan
  • Imidazole
  • Heteroaromatic compound
  • Secondary amine
  • Azacycle
  • Oxacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point266.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point524.40 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility11240 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.200 (est)The Good Scents Company Information System
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available144.063http://allccs.zhulab.cn/database/detail?ID=AllCCS00001129
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.94 g/LALOGPS
logP0.51ALOGPS
logP0.51ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
pKa (Strongest Basic)3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.63 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity60.72 m³·mol⁻¹ChemAxon
Polarizability21.33 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.98431661259
DarkChem[M-H]-145.90431661259
DeepCCS[M+H]+143.95230932474
DeepCCS[M-H]-141.55630932474
DeepCCS[M-2H]-175.64430932474
DeepCCS[M+Na]+150.05730932474
AllCCS[M+H]+148.832859911
AllCCS[M+H-H2O]+144.632859911
AllCCS[M+NH4]+152.832859911
AllCCS[M+Na]+153.932859911
AllCCS[M-H]-148.832859911
AllCCS[M+Na-2H]-148.532859911
AllCCS[M+HCOO]-148.232859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Kinetin,1TMS,isomer #1C[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1[NH]C=N22222.9Semi standard non polar33892256
Kinetin,1TMS,isomer #1C[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1[NH]C=N22230.9Standard non polar33892256
Kinetin,1TMS,isomer #1C[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1[NH]C=N23276.4Standard polar33892256
Kinetin,1TMS,isomer #2C[Si](C)(C)N1C=NC2=NC=NC(NCC3=CC=CO3)=C212315.8Semi standard non polar33892256
Kinetin,1TMS,isomer #2C[Si](C)(C)N1C=NC2=NC=NC(NCC3=CC=CO3)=C212233.6Standard non polar33892256
Kinetin,1TMS,isomer #2C[Si](C)(C)N1C=NC2=NC=NC(NCC3=CC=CO3)=C213361.0Standard polar33892256
Kinetin,2TMS,isomer #1C[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1N([Si](C)(C)C)C=N22292.5Semi standard non polar33892256
Kinetin,2TMS,isomer #1C[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1N([Si](C)(C)C)C=N22280.7Standard non polar33892256
Kinetin,2TMS,isomer #1C[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1N([Si](C)(C)C)C=N22893.5Standard polar33892256
Kinetin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1[NH]C=N22431.5Semi standard non polar33892256
Kinetin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1[NH]C=N22436.8Standard non polar33892256
Kinetin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1[NH]C=N23348.9Standard polar33892256
Kinetin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=NC2=NC=NC(NCC3=CC=CO3)=C212552.9Semi standard non polar33892256
Kinetin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=NC2=NC=NC(NCC3=CC=CO3)=C212425.5Standard non polar33892256
Kinetin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=NC2=NC=NC(NCC3=CC=CO3)=C213420.4Standard polar33892256
Kinetin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N22680.4Semi standard non polar33892256
Kinetin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N22635.7Standard non polar33892256
Kinetin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC1=CC=CO1)C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N23019.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Kinetin GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-5920000000-9c054dd26e75f6cde2852017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kinetin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kinetin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-qTof , Positive-QTOFsplash10-0002-0900000000-10207f4b099aa327e9452017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QQ , negative-QTOFsplash10-03di-0090000000-1c4689e9576e27bd1a052017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QQ , negative-QTOFsplash10-03e9-0970000000-546f2f834e7b6b7cfe2b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QQ , negative-QTOFsplash10-001i-0900000000-56c01857b95c2c352e8f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QQ , negative-QTOFsplash10-001i-0900000000-5e1208b8b3b63160e22d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QQ , negative-QTOFsplash10-001i-1900000000-ffbe58f385a5d567f8602017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , negative-QTOFsplash10-03di-0590000000-af07b2b8e7fbdea65fb72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , negative-QTOFsplash10-001i-0900000000-198b257593640a2a3d6b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , negative-QTOFsplash10-001i-0900000000-e8352f0ffbc6840b9b7d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , positive-QTOFsplash10-014i-1090000000-41ad42056b51b72ce86a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , positive-QTOFsplash10-001i-9110000000-43394feb6e4bdfeecb4d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , positive-QTOFsplash10-001i-9000000000-ae066c9cd1bdc816afb52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , positive-QTOFsplash10-0f89-9000000000-4ccae572aad078c08f522017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , positive-QTOFsplash10-014i-0290000000-b940cd29b82e850fbde22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , positive-QTOFsplash10-014j-0950000000-23164321e4dbcf56bfc82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QTOF , positive-QTOFsplash10-0002-0900000000-3bcaa7373b3d41fc3c532017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QQ , positive-QTOFsplash10-014i-0090000000-39566aaa0d90cfa55b522017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QQ , positive-QTOFsplash10-00lr-9470000000-5aff4f962e7ab520661d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Kinetin LC-ESI-QQ , positive-QTOFsplash10-001i-9100000000-f788a5e19f6a3220a46e2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetin 10V, Positive-QTOFsplash10-014i-0190000000-d713b4b70972971e54be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetin 20V, Positive-QTOFsplash10-014r-1960000000-908917113bf375d449f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetin 40V, Positive-QTOFsplash10-0002-2900000000-9572aa2cc14d6cd8ddb12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetin 10V, Negative-QTOFsplash10-03di-0290000000-fcbcb21f9afb93d71baa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetin 20V, Negative-QTOFsplash10-03di-0970000000-427cc8637a57cc48cd2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetin 40V, Negative-QTOFsplash10-001i-3900000000-3a9dcbf07675e324a99e2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11336
Phenol Explorer Compound IDNot Available
FooDB IDFDB028887
KNApSAcK IDC00001504
Chemspider ID3698
KEGG Compound IDC08272
BioCyc IDCPD-4609
BiGG IDNot Available
Wikipedia LinkKinetin
METLIN IDNot Available
PubChem Compound3830
PDB IDH35
ChEBI ID27407
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1253151
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available