Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68532
Common Name:	1,4-D-xylobiose
Systematic Name:	(2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-trihydroxytetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol
RefMet Name:	Xylobiose
Synonyms:	(1,4)-beta-xylobiose; bmse000793; bmse000823; AC1L97JQ; CTK8F3007 [PubChem Synonyms]
Exact Mass:	282.0951 (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:	C10H18O9
InChIKey:	LGQKSQQRKHFMLI-WSNPFVOISA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	O-glycosyl compounds
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1COC([C@@H]([C@H]1O)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:	439538
CHEBI ID:	28309
HMDB ID:	HMDB0029894
BMRB ID:	bmse000823
MetaCyc ID:	CPD-13037
NP-MRD ID(NMR):	NP0002920
Plant Metabolite Hub(Pmhub):	MS000015928

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	235.95 Å3 molecule-1
Toplogical Polar Sufrace Area:	153.21 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	9
logP:	-1.26
Molar Refractivity:	61.68
Fraction sp3 Carbons:	1.00
sp3 Carbons:	10

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.