Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71027
Common Name:	O-beta-D-Xylosylzeatin
Systematic Name:	(2R,3R,4S,5R)-2-[(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-enoxy]tetrahydropyran-3,4,5-triol
RefMet Name:	O-beta-D-Xylosylzeatin
Synonyms:	O-beta-D-Xyloxylzeatin; CPD-174; C03300 [PubChem Synonyms]
Exact Mass:	351.1543 (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:	C15H21N5O5
InChIKey:	BTXBYCHDVZGXMF-SVOARWBNSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	O-glycosyl compounds
SMILES:	C/C(=CCNc1c2c(nc[nH]2)ncn1)/CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	21158449
CHEBI ID:	17438
KEGG ID:	C03300
MetaCyc ID:	CPD-174
Plant Metabolite Hub(Pmhub):	MS000017887

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.