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CHEBI:194112 - S. aureus (β-1,4)-GlcNAc WTA-trimer

ChEBI IDCHEBI:194112
ChEBI NameS. aureus (β-1,4)-GlcNAc WTA-trimer
Stars
ASCII NameS. aureus (beta-1,4)-GlcNAc WTA-trimer
DefinitionA Staphylococcus aureus wall technoic acid (WTA) fragment consisting of a chain of three ribitol 5-phosphate (RboP) residues modified with a β-D-GlcNAc residue linked to C-4 of the central RboP residue.
Last Modified15 November 2022
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC23H47NO24P2
Net Charge0
Average Mass783.560
Monoisotopic Mass783.19632
SMILESCC(=O)N[C@H]1[C@H](O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H47NO24P2/c1-9(28)24-17-22(38)21(37)15(4-27)47-23(17)48-16(8-46-50(41,42)44-6-13(32)19(35)11(30)3-26)20(36)14(33)7-45-49(39,40)43-5-12(31)18(34)10(29)2-25/h10-23,25-27,29-38H,2-8H2,1H3,(H,24,28)(H,39,40)(H,41,42)/t10-,11+,12+,13-,14-,15+,16+,17+,18-,19+,20-,21+,22+,23-/m0/s1
InChIKeyCTFVIOIQZHDZBZ-VNJYSFPQSA-N
ChEBI Ontology
Outgoing Relation(s)
S. aureus (β-1,4)-GlcNAc WTA-trimer (CHEBI:194112) is a S. aureus wall teichoic acid glycoform (CHEBI:194111)
IUPAC Name 
(2R,3S,4S)-2-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydroxypentane-1,5-diyl (2R,3S,4S)-2,3,4,5-tetrahydroxypentyl (2S,3R,4R)-2,3,4,5-tetrahydroxypentyl bis[hydrogen (phosphate)]
Synonyms  Source
(2R,3S,4S)-2-(2-acetamido-2-deoxy-β-D-glucopyranosyloxy)-3,4-dihydroxypentane-1,5-diyl (2R,3S,4S)-2,3,4,5-tetrahydroxypentyl (2S,3R,4R)-2,3,4,5-tetrahydroxypentyl bis[hydrogen (phosphate)]IUPAC
[(2~{S},3~{S},4~{R})-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-[[(2~{S},3~{R})-2,3-bis(oxidanyl)butoxy]-oxidanyl-phosphoryl]oxy-2,3-bis(oxidanyl)pentyl] [(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphatePDBeChem
Manual XrefsDatabases
G5FPDBeChem
Citations