Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38407
Common Name:	N1-(5-Phospho-a-D-ribosyl)-5,6-dimethylbenzimidazole
Systematic Name:	{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	358.0930 (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:	C14H19N2O7P
InChIKey:	ZMRGXEJKZPRBPJ-SYQHCUMBSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Benzimidazole ribonucleosides and ribonucleotides
ClassyFire subclass:	Benzimidazole ribonucleosides and ribonucleotides
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	Cc1cc2c(cc1C)n(cn2)[C@@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O1)O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	444941
CHEBI ID:	16837
HMDB ID:	HMDB0003882
KEGG ID:	C04778
Chemspider ID:	392720
Plant Metabolite Hub(Pmhub):	MS000018492

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.