Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39035
Common Name:	Melibiitol
Systematic Name:	(2R,3R,4R,5S)-6-{[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}hexane-1,2,3,4,5-pentol
RefMet Name:	Melibiitol
Synonyms:	[PubChem Synonyms]
Exact Mass:	344.1319 (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:	C12H24O11
InChIKey:	PYZZIILDSAJNLZ-QZNPSGCDSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C([C@H]([C@H]([C@@H]([C@H](COC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O)O1)O)O)O)O)O)O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440655
CHEBI ID:	27527
HMDB ID:	HMDB0006791
KEGG ID:	C05399
Chemspider ID:	389536
Plant Metabolite Hub(Pmhub):	MS000018686

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