Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37166
Common Name:	Sucrose
Systematic Name:	alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranoside
RefMet Name:	Sucrose
Synonyms:	1-alpha-D-glucopyranosyl-2-beta-D-fructofranoside [PubChem Synonyms]
Exact Mass:	342.1162 (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:	C12H22O11
InChIKey:	CZMRCDWAGMRECN-UGDNZRGBSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	O-glycosyl compounds [C0002207]
MoNA 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@H]([C@@H]([C@@H](CO)O1)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:	5988
CHEBI ID:	17992
HMDB ID:	HMDB0000258
KEGG ID:	C00089
Chemspider ID:	5768
METLIN ID:	137
BMRB ID:	bmse000918
MetaCyc ID:	SUCROSE
NP-MRD ID(NMR):	NP0001311
EPA CompTox DB:	DTXCID50199751
Plant Metabolite Hub(Pmhub):	MS000001056

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	288.13 Å3 molecule-1
Toplogical Polar Sufrace Area:	193.67 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	11
logP:	-1.96
Molar Refractivity:	74.72
Fraction sp3 Carbons:	1.00
sp3 Carbons:	12

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME 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