Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38360
Common Name:	Stachyose
Systematic Name:	(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
RefMet Name:	Stachyose
Synonyms:	[PubChem Synonyms]
Exact Mass:	666.2219 (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:	C24H42O21
InChIKey:	UQZIYBXSHAGNOE-XNSRJBNMSA-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](OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@]3(CO)[C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O2)O)O)O)O1)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:	439531
CHEBI ID:	17164
HMDB ID:	HMDB0003553
KEGG ID:	C01613
Chemspider ID:	388624
METLIN ID:	6951
BMRB ID:	bmse000240
MetaCyc ID:	CPD-170
NP-MRD ID(NMR):	NP0000568
EPA CompTox DB:	DTXCID10810814
Plant Metabolite Hub(Pmhub):	MS000014829

Calculated physicochemical properties (?):

Heavy Atoms:	45
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	558.91 Å3 molecule-1
Toplogical Polar Sufrace Area:	356.11 Å2 molecule-1
Hydrogen Bond Donors:	14
Hydrogen Bond Acceptors:	21
logP:	-2.88
Molar Refractivity:	146.09
Fraction sp3 Carbons:	1.00
sp3 Carbons:	24

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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