RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135978
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	37368 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	WKPUACLQLIIVJJ-RHKLHVFKSA-M	View other enantiomers/diastereomers of this metabolite in RefMet
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)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Disaccharides
Sub Class	Disaccharides
Distribution of Heparan sulfate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Heparan sulfate
External Links
Pubchem CID	53477714
ChEBI ID	28815
KEGG ID	C00925
HMDB ID	HMDB0000693
Spectral data for Heparan sulfate standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
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