RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136015
RefMet name	N-Glycolylneuraminic acid
Systematic name	(2S,4S,5R,6R)-2,4-dihydroxy-5-(2-hydroxyacetamido)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	325.100896 (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	C11H19NO10	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37455 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4- ,5+,7+,8+,9+,11-/m0/s1
InChIKey	FDJKUWYYUZCUJX-AJKRCSPLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1[C@@H]([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O[C@@]1(C(=O)O)O)NC(=O)CO)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Sugar acids
Distribution of N-Glycolylneuraminic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting N-Glycolylneuraminic acid
External Links
Pubchem CID	123802
ChEBI ID	62084
KEGG ID	C03410
HMDB ID	HMDB0000833
Chemspider ID	110352
Spectral data for N-Glycolylneuraminic acid standards
MassBank(EU)	View MS 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 N-Glycolylneuraminic acid

Rxn ID	KEGG Reaction	Enzyme
R04215	CTP + N-Glycoloyl-neuraminate <=> Diphosphate + CMP-N-glycoloylneuraminate	CTP:N-glycoloylneuraminate cytidylyltransferase

Table of KEGG human pathways containing N-Glycolylneuraminic acid

Pathway ID	Human Pathway	# of reactions
hsa00520	Amino sugar and nucleotide sugar metabolism	1