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Showing Compound Cytokinin B (FDB018775)

Record Information
Version1.0
Creation date2010-04-08 22:13:55 UTC
Update date2019-11-26 03:16:39 UTC
Primary IDFDB018775
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCytokinin B
Description6-Benzylaminopurine, also known as N6-benzyladenine or 6-BAP, 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. 6-Benzylaminopurine has been detected, but not quantified in, garden tomato (var.) and wild celeries (Apium graveolens). This could make 6-benzylaminopurine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 6-Benzylaminopurine.
CAS Number1214-39-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
6-(Benzylamino)purineChEBI
6-[(Phenylmethyl)amino]-9H-purineChEBI
6-BAPChEBI
BAPChEBI
BenzyladenineChEBI
Cytokinin bChEBI
N-BENZYL-9H-purin-6-amineChEBI
N(6)-(Benzylamino)purineChEBI
N6-BenzyladenineChEBI
N-BenzyladenineKegg
6-BenzylaminopurineChEBI
6-(N-Benzylamino)purineHMDB, MeSH
6-Benzyl adenineHMDB
6-BenzyladenineHMDB, MeSH
Aminopurine, 6-benzylHMDB
Benzyl(purin-6-yl)amineHMDB
BenzylaminopurineHMDB, MeSH
N(6)-BenzylaminopurineHMDB
N-(Phenylmethyl)-1H-purin-6-amineHMDB
N-(Phenylmethyl)-9H-purin-6-amineHMDB
N-6-BenzyladenineHMDB
N-Benzyl-1H-purin-6-amineHMDB
N-Benzyl-adenineHMDB
N(6)-BenzyladenineMeSH, HMDB
6-BA CPDMeSH, HMDB
6-BenzylaminopurinMeSH, HMDB
6-BAHMDB
6-BenzylaminoadenineHMDB
BAHMDB
N6-(Benzylamino)purineHMDB
N6-BenzylaminopurineHMDB
1H-Purin-6-amine, N-(phenylmethyl)-biospider
6-[(phenylmethyl)amino]-9H-purinebiospider
9H-Purin-6-amine, N-(phenylmethyl)-biospider
9H-Purine, 6-[(phenylmethyl)amino]-biospider
Adenine, n-benzyl-biospider
Adenine, N(sup 6)-benzyl-biospider
Cytokinin Bdb_source
N-benzyl-1H-purin-6-aminebiospider
N-Benzyl-9H-purin-6-aminebiospider
N-Benzyladenine, 8CIdb_source
N(6)-(benzylamino)purinebiospider
N(sup 6)-(Benzylamino)purinebiospider
N(sup 6)-Benzyladeninebiospider
N(Sup6)-Benzyladeninebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.052 g/LALOGPS
logP1.79ALOGPS
logP1.5ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.87ChemAxon
pKa (Strongest Basic)5.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.49 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.71 m³·mol⁻¹ChemAxon
Polarizability23.62 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H11N5
IUPAC nameN-benzyl-9H-purin-6-amine
InChI IdentifierInChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
InChI KeyNWBJYWHLCVSVIJ-UHFFFAOYSA-N
Isomeric SMILESC(NC1=C2N=CNC2=NC=N1)C1=CC=CC=C1
Average Molecular Weight225.2492
Monoisotopic Molecular Weight225.101445377
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
  • Benzylamine
  • Aminopyrimidine
  • Secondary aliphatic/aromatic amine
  • Monocyclic benzene moiety
  • Pyrimidine
  • Benzenoid
  • Imidolactam
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Secondary amine
  • Azacycle
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.99%; H 4.92%; N 31.09%DFC
Melting PointMp 229°DFC
Boiling PointNot Available
Experimental Water Solubility0.06 mg/mL at 20 oCTOMLIN,C (1997)
Experimental logP1.57SHAFER,WE (1990)
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-MS
TypeDescriptionSplash KeyView
GC-MSCytokinin B, 2 TMS, GC-MS Spectrumsplash10-00kg-8897000000-b735bd69f4d3c66c6866Spectrum
GC-MSCytokinin B, 1 TMS, GC-MS Spectrumsplash10-052g-5950000000-3a3ea3a0f6612856b943Spectrum
GC-MSCytokinin B, non-derivatized, GC-MS Spectrumsplash10-00kg-8897000000-b735bd69f4d3c66c6866Spectrum
GC-MSCytokinin B, non-derivatized, GC-MS Spectrumsplash10-052g-5950000000-3a3ea3a0f6612856b943Spectrum
Predicted GC-MSCytokinin B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0005-6950000000-ee50c643ac085461c8d4Spectrum
Predicted GC-MSCytokinin B, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - DI-ESI-qTof , Positivesplash10-0002-0900000000-6df717266d1bfff2a2782017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0006-9321100001-76476c391804e93ba1742017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-0090000000-187dcd7d2b7e6ad101132017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-0290000000-db56ee844739463558d62017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-0900000000-25690980dd53487d74c82017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-0900000000-8a68b4bbc9e5d341c5422017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-1900000000-3cd72cd7d4abfc7f4c2c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-0090000000-0fd45fd2505a135cfdc92017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-2090000000-820b2c69e4f3d818f46f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-9000000000-f523baaa0e67f3b2d3ce2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-9000000000-56177b73949cf0e41d532017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-9000000000-abe81a4ac3253400d8182017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-IT , positivesplash10-0006-9100000000-d1e59ff4c955cf6f217f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0006-9321100001-76476c391804e93ba1742017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00e9-0690000000-53e234ca2a60bc40569c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-001i-0900000000-3c22bc94ac89f78700e22021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0006-9000000000-87d1e238eb0f411364962021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0006-9010000000-59735dfe8428c40f98c62021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-004i-0090000000-088e97a7b53ae27bbcd52021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3290000000-520ea084b21e6473325c2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9530000000-60cd2a57975649d890d42015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-f295aa371b019646c4a52015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0490000000-d90701b935a56d70f2fd2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05gi-1940000000-3e59c6e16e278e5e7a9d2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0api-4900000000-511da7d1749324bac7e52015-04-25View Spectrum
NMRNot Available
ChemSpider ID56177
ChEMBL IDCHEMBL228862
KEGG Compound IDC11263
Pubchem Compound ID62389
Pubchem Substance IDNot Available
ChEBI ID29022
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39238
CRC / DFC (Dictionary of Food Compounds) IDHFN72-P:LMQ49-R
EAFUS IDNot Available
Dr. Duke IDN-6-BENZYL-ADENINE
BIGG IDNot Available
KNApSAcK IDC00000092
HET IDEMU
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia ID6-Benzylaminopurine
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.