Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:10:33 UTC
Update Date2022-09-01 02:28:54 UTC
Metabolite IDMMDBc0054398
Metabolite Identification
Common NameCMP-3-deoxy-beta-D-manno-octulosonate
Description
Structure
Synonyms
ValueSource
CMP-3-Deoxy-D-manno-octulosonate dianionChEBI
CMP-3-Deoxy-D-manno-octulosonic acid dianionGenerator
CMP-3-Deoxy-D-manno-octulosonic acidGenerator
CMP-3-Deoxy-a-D-manno-octulosonate(2-)Generator
CMP-3-Deoxy-a-D-manno-octulosonic acid(2-)Generator
CMP-3-Deoxy-alpha-D-manno-octulosonic acid(2-)Generator
CMP-3-Deoxy-α-D-manno-octulosonate(2-)Generator
CMP-3-Deoxy-α-D-manno-octulosonic acid(2-)Generator
Molecular FormulaC17H24N3O15P
Average Mass541.36
Monoisotopic Mass541.095601243
IUPAC Name(2S,4R,5R,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-imino-2-oxido-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
Traditional Name(2S,4R,5R,6R)-2-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CO)[C@@]1([H])O[C@@](C[C@@]([H])(O)[C@@]1([H])O)(OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2[O-])[C@]([H])(O)[C@]1([H])O)C([O-])=O
InChI Identifier
InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-2/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1
InChI KeyYWWJKULNWGRYAS-XKKDATLGSA-L