Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78630
Common Name:	6-Thioxanthine 5'-monophosphate
Systematic Name:	{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanyl-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid
RefMet Name:	6-Thioxanthine 5'-monophosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	380.0192 (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:	C10H13N4O8PS
InChIKey:	WMRIOGFRJLQENF-UUOKFMHZSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Purine nucleotides
ClassyFire subclass:	Purine ribonucleotides
ClassyFire direct parent:	Purine ribonucleoside monophosphates
SMILES:	C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2[nH]c(=O)[nH]c3=S)O1)O)O)OP(=O)(O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	3081384
CHEBI ID:	80612
HMDB ID:	HMDB0060418
KEGG ID:	C16618
EPA CompTox DB:	DTXCID80219315
Plant Metabolite Hub(Pmhub):	MS000025280

Calculated physicochemical properties:

No data available

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.