CMP-N-acetyl-β-neuraminate

CMP-<i>N</i>-acetyl-β-neuraminate




Chemical Formula:
C20H29N4O16P
Molecular Weight:
612.44 Daltons
Monoisotopic Mass:
614.1472674795 Daltons
SMILES:
CC(=O)NC3(C(CC(C([O-])=O)(OP(=O)([O-])OCC2(C(C(C(N1(C(N=C(C=C1)N)=O))O2)O)O))O[CH]3C(O)C(O)CO)O)
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

Synonyms
  • cytidine monophosphate N-acetyl-β-neuraminate
  • cytidine monophosphate N-acetyl-β-neuraminic acid
  • CMP-N-acetylneuraminate

Databases
MetaCyc:  CMP-N-ACETYL-NEURAMINATE
MetaboLights:  MTBLC57812
HMDB:  HMDB01176
ChEBI:  57812 16556
PubChem (CID):  46878426
KEGG:  C00128
CAS:  3063-71-6
NIKKAJI:  J472.301E
3DMET:  B01167
PDB-CCD:  NCC
CHEMBL:  CHEMBL1234647
PupChem (SID):  3428
Seed:  cpd00112
MetaNetX:  MNXM141