Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	48475
Common Name:	Cytokinin B
Systematic Name:	N-benzyl-9H-purin-6-amine
RefMet Name:	Cytokinin B
Synonyms:	[PubChem Synonyms]
Exact Mass:	225.1014 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C12H11N5
InChIKey:	NWBJYWHLCVSVIJ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Imidazopyrimidines
ClassyFire subclass:	Purines and purine derivatives
ClassyFire direct parent:	6-alkylaminopurines
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)CNc1c2c([nH]cn2)ncn1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	62389
CHEBI ID:	29022
HMDB ID:	HMDB0039238
KEGG ID:	C11263
Chemspider ID:	56177
MetaCyc ID:	CPD-4604
EPA CompTox DB:	DTXCID5012630
Plant Metabolite Hub(Pmhub):	MS000001138

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.