Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	58861
Common Name:	Lactobionic acid
Systematic Name:	4-O-beta-D-galactopyranosyl-D-gluconic acid
RefMet Name:	Lactobionic acid
Synonyms:	4-(beta-D-Galactosido)-D-gluconic acid [PubChem Synonyms]
Exact Mass:	358.1111 (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:	C12H22O12
InChIKey:	JYTUSYBCFIZPBE-AMTLMPIISA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7314
CHEBI ID:	55481
HMDB ID:	HMDB0253945
EPA CompTox DB:	DTXCID00210344

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