CMP-N-acetyl-beta-neuraminate(2-) (CHEBI:57812)

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CHEBI:57812 - CMP-N-acetyl-β-neuraminate(2−)

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ChEBI ID	CHEBI:57812
ChEBI Name	CMP-N-acetyl-β-neuraminate(2−)
Stars
ASCII Name	CMP-N-acetyl-beta-neuraminate(2-)
Definition	Dianion of CMP-N-acetyl-β-neuraminate arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3.
Last Modified	10 March 2014
Downloads	Molfile

Formula	C20H29N4O16P
Net Charge	-2
Average Mass	612.438
Monoisotopic Mass	612.13271
SMILES	[H][C@@]1([C@H](O)[C@H](O)CO)O[C@](OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])C[C@H](O)[C@H]1NC(C)=O
InChI	InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/p-2/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1
InChIKey	TXCIAUNLDRJGJZ-BILDWYJOSA-L

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	-	DOI (10.1038/nbt.2488)

Roles Classification

Biological Role:

human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).

ChEBI Ontology

Outgoing Relation(s)
	CMP-N-acetyl-β-neuraminate(2−) (CHEBI:57812) has role human metabolite (CHEBI:77746)
	CMP-N-acetyl-β-neuraminate(2−) (CHEBI:57812) is a nucleotide-sugar oxoanion (CHEBI:59737)
	CMP-N-acetyl-β-neuraminate(2−) (CHEBI:57812) is conjugate base of CMP-N-acetyl-β-neuraminic acid (CHEBI:16556)
Incoming Relation(s)
	CMP-N-β-acetyl-7-O-acetylneuraminate(2−) (CHEBI:229976) has functional parent CMP-N-acetyl-β-neuraminate(2−) (CHEBI:57812)
	CMP-N-β-acetyl-8-O-acetylneuraminate(2−) (CHEBI:229977) has functional parent CMP-N-acetyl-β-neuraminate(2−) (CHEBI:57812)
	CMP-N-β-acetyl-9-O-acetylneuraminate(2−) (CHEBI:229947) has functional parent CMP-N-acetyl-β-neuraminate(2−) (CHEBI:57812)
	CMP-N-acetyl-β-neuraminic acid (CHEBI:16556) is conjugate acid of CMP-N-acetyl-β-neuraminate(2−) (CHEBI:57812)

IUPAC Name
cytidine 5'-(5-acetamido-3,5-dideoxy-D-glycero-β-D-galacto-non-2-ulopyranosylonate monophosphate)

Synonym	Source
CMP-N-acetyl-β-neuraminate dianion	ChEBI

UniProt Name	Source
CMP-N-acetyl-β-neuraminate	UniProt

Registry Numbers	Sources
Beilstein:5899715	Beilstein