Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52075
Common Name:	Keto-3-deoxy-D-manno-octulosonic acid
Systematic Name:	keto-3-deoxy-D-manno-oct-2-ulosonic acid
Synonyms:	3-deoxy-D-manno-2-octulosonic acid [PubChem Synonyms]
Exact Mass:	238.0689 (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:	C8H14O8
InChIKey:	KYQCXUMVJGMDNG-SHUUEZRQSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Sugar acids and derivatives [C0000215]
SMILES:	C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C(=O)C(=O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	119228
CHEBI ID:	32817
HMDB ID:	HMDB0304125

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