Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37475
Common Name:	D-Xylulose 5-phosphate
Systematic Name:	{[(2R,3S)-2,3,5-trihydroxy-4-oxopentyl]oxy}phosphonic acid
RefMet Name:	Xylulose 5-phosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	230.0192 (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:	C5H11O8P
InChIKey:	FNZLKVNUWIIPSJ-RFZPGFLSSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	Pentose phosphates
SMILES:	C(C(=O)[C@H]([C@@H](COP(=O)(O)O)O)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	439190
CHEBI ID:	16332
HMDB ID:	HMDB0000868
KEGG ID:	C00231
Chemspider ID:	388330
METLIN ID:	5829
MetaCyc ID:	XYLULOSE-5-PHOSPHATE

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.