Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51488
Common Name:	3,6-anhydro-D-galactose
Systematic Name:	(2R)-2-[(2S,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetaldehyde
RefMet Name:	3,6-Anhydro-galactose
Synonyms:	[PubChem Synonyms]
Exact Mass:	162.0528 (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:	C6H10O5
InChIKey:	WZYRMLAWNVOIEX-BGPJRJDNSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Oxolanes
ClassyFire subclass:	Oxolanes
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
SMILES:	C(=O)[C@@H]([C@@H]1[C@H]([C@@H](CO1)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:	16069996
CHEBI ID:	27861
KEGG ID:	C06474
Plant Metabolite Hub(Pmhub):	MS000019167

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.