RefMet Compound Details

RefMet ID	RM0136370
MW structure	41911 (View MW Metabolite Database details)
RefMet name	CMP-N-glycoloylneuraminate
Systematic name	(2S,4S,6R)-6-[(1S,2S)-3-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-1,2-dihydroxypropyl]-2,4-dihydroxy-5-(2-hydroxyacetamido)oxane-2-carboxylic acid
SMILES	c1cn([C@H]2[C@@H]([C@@H]([C@@H](COP(=O)(O)OC[C@@H]([C@@H]([C@H]3C([C@H](C[C@](C(=O)O)(O)O3)O)NC(=O)CO)O)O)O2)O )O)c(=O)nc1N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	630.142182 (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	C20H31N4O17P	View other entries in RefMet with this formula
InChI	InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(34)22-10)17-15(31)14(30)9(40-17)6-39-42(36,37)38-5-8(27)13(29)16-12(23-11(28)4-25)7(26)3-20 (35,41-16)18(32)33/h1-2,7-9,12-17,25-27,29-31,35H,3-6H2,(H,23,28)(H,32,33)(H,36,37)(H2,21,22,34)/t7-,8-,9+,12?,13-,14+,15+,16+,17+ ,20-/m0/s1
InChIKey	AOOQVSNKZOZOHI-LBTQWYOJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Pyrimidine ribonucleosides
Pubchem CID	53481387
ChEBI ID	184650
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving CMP-N-glycoloylneuraminate

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

Table of KEGG human pathways containing CMP-N-glycoloylneuraminate

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