Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:17:42 UTC
Update Date2022-08-12 20:09:35 UTC
Metabolite IDMMDBc0056135
Metabolite Identification
Common NameN-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine
DescriptionN-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine(2-), also known as b-glcnac-(1->4)-murnac-L-ala-g-D-glu-6-carboxy-L-lys-D-ala(2-), belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine(2-).
Structure
Synonyms
ValueSource
beta-GlcNAc-(1->4)-murnac-L-ala-gamma-D-glu-6-carboxy-L-lys-D-ala(2-)ChEBI
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanineChEBI
b-GlcNAc-(1->4)-murnac-L-ala-g-D-glu-6-carboxy-L-lys-D-ala(2-)Generator
Β-glcnac-(1->4)-murnac-L-ala-γ-D-glu-6-carboxy-L-lys-D-ala(2-)Generator
Molecular FormulaC37H59N7O21
Average Mass937.908
Monoisotopic Mass937.377499108
IUPAC NameN-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-4-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-1-carboxypropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-6-hydroxy-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate
Traditional NameN-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-4-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-1-carboxypropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-6-hydroxy-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate
CAS Registry NumberNot Available
SMILES
[H]C(N)(CCC[C@]([H])(N=C(O)CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@@]1([H])[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)[O-])[C@@]([H])(CO)OC([H])(O)[C@]1([H])N=C(C)[O-])C(O)=O)C(O)=N[C@]([H])(C)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C37H61N7O21/c1-13(30(52)44-20(35(59)60)9-10-23(49)43-19(8-6-7-18(38)34(57)58)32(54)40-14(2)33(55)56)39-31(53)15(3)62-29-25(42-17(5)48)36(61)63-22(12-46)28(29)65-37-24(41-16(4)47)27(51)26(50)21(11-45)64-37/h13-15,18-22,24-29,36-37,45-46,50-51,61H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,55,56)(H,57,58)(H,59,60)/p-2/t13-,14+,15+,18?,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36?,37-/m0/s1
InChI KeyBLHSZJFFDPSTHR-AFKGLOGUSA-L