Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	204323
Common Name:	KDN 9-phosphate
Systematic Name:	3-Deoxy-D-glycero-D-galacto-non-2-ulopyranosonate 9-phosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	348.0458 (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:	C9H17O12P
InChIKey:	KIZXPTJSEKWTPW-QBTAGHCHSA-N
ClassyFire superclass:	Carbohydrates
ClassyFire subclass:	Monosaccharides
ClassyFire direct parent:	Sugar acids
SMILES:	C1[C@@H]([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)OC1(C(=O)O)O)O)O
Studies:	-

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External database links:

PubChem CID:	124037361
KEGG ID:	C21383

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