RefMet Compound Details

MW structure	37368 (View MW Metabolite Database details)
RefMet name	Heparan sulfate
Systematic name	(2S,3R,4R,5S,6R)-4-hydroxy-3-methoxy-6-{[(2S,3R,4S,5S,6R)-6-methoxy-4-oxido-5-[(sulfooxy)amino]-2-[(sulfooxy)methyl]oxan-3-yl]oxy}-5-(sulfooxy)oxane-2-carboxylate
SMILES	CO[C@@H]1[C@H]([C@@H]([C@H](O[C@H]2[C@H](COS(=O)(=O)O)O[C@H]([C@H]([C@@H]2[O-])NOS(=O)(=O)O)OC)O[C@@H]1C(=O)[O -])OS(=O)(=O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	636.992469 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C14H23NO21S3	View other entries in RefMet with this formula
InChI
InChIKey	WKPUACLQLIIVJJ-RHKLHVFKSA-M	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Carbohydrates
Main Class	Disaccharides
Sub Class	Disaccharides
Pubchem CID	53477714
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Heparan sulfate

Rxn ID	KEGG Reaction	Enzyme
R07811	Heparan sulfate + H2O <=> Heparan sulfate + G13034	Heparan sulfate + H2O <=> Heparan sulfate + G13034

Table of KEGG human pathways containing Heparan sulfate

Pathway ID	Human Pathway	# of reactions
hsa00531	Glycosaminoglycan degradation	1