Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49937
Common Name:	D-Mannonic acid
Systematic Name:	(2S,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoic acid
RefMet Name:	Mannonic acid
Synonyms:	(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid; D-mannonate; Mannonic acid [PubChem Synonyms]
Exact Mass:	196.0583 (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:	C6H12O7
InChIKey:	RGHNJXZEOKUKBD-MBMOQRBOSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Hydroxy acids and derivatives
ClassyFire subclass:	Medium-chain hydroxy acids and derivatives
ClassyFire direct parent:	Medium-chain hydroxy acids and derivatives
SMILES:	C([C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	3246006
CHEBI ID:	33076
HMDB ID:	HMDB0242119
KEGG ID:	C00514

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.