Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41503
Common Name:	1-Kestose
Systematic Name:	(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
RefMet Name:	1-Kestose
Synonyms:	[PubChem Synonyms]
Exact Mass:	504.1690 (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:	C18H32O16
InChIKey:	VAWYEUIPHLMNNF-OESPXIITSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Oligosaccharides [C0000198]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]1(CO[C@@]2(CO)[C@H]([C@@H]([C@@H](CO)O2)O)O)[C@H]([C@@H]([C@@H](CO)O1)O)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:	440080
CHEBI ID:	16885
HMDB ID:	HMDB0011729
KEGG ID:	C03661
Chemspider ID:	389087
MetaCyc ID:	1-KESTOTRIOSE
NP-MRD ID(NMR):	NP0030441
Plant Metabolite Hub(Pmhub):	MS000015971

Calculated physicochemical properties (?):

Heavy Atoms:	34
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	9
van der Waals Molecular volume:	423.52 Å3 molecule-1
Toplogical Polar Sufrace Area:	274.89 Å2 molecule-1
Hydrogen Bond Donors:	11
Hydrogen Bond Acceptors:	16
logP:	-2.42
Molar Refractivity:	110.40
Fraction sp3 Carbons:	1.00
sp3 Carbons:	18

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