Showing metabocard for N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramyl-tripeptide (MMDBc0031624)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:41:51 UTC
Update Date2022-08-31 18:22:36 UTC
Metabolite IDMMDBc0031624
Metabolite Identification
Common NameN-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramyl-tripeptide
DescriptionN-acetyl-D-glucosamine(anhydrous)N-acetylmuramyl-tripeptide is an intermediate in peptidoglycan synthesis and turnover. Peptidoglycan can be described as a fisherman's net that encloses bacteria. The mesh of the net is made of two segments of parallel, somewhat inextensible glycan threads, held together by two small elastic peptide crosslinks allowing the net to expand or shrink. The glycan moiety of the peptidoglycan is very uniform among all bacteria, and is made up of alternating β-1,4-linked N-acetylglucosamine and N-acetyl muramate residues, with an average chain lengthof 10 to 65 disaccharide units (depending on the organism). The peptidoglycan synthesis pathway starts in the cytoplasm, where in six steps the peptidoglycan precursor a UDP-N-acetylmuramoyl-pentapeptide is synthesized. This precursor is then attached to the memberane acceptor all-trans-undecaprenyl phosphate, generating a N-acetylmuramoyl-pentapeptide-diphosphoundecaprenol, also known as lipid I. Another transferase then adds UDP-N-acetyl-α-D-glucosamine, yielding the complete monomeric unit a lipid II, also known as lipid II. This final lipid intermediate is transferred by an as yet unknown mechanism through the membrane. The peptidoglycan monomers are then polymerized on the outside surface by glycosyltransferases, which form the linear glycan chains, and transpeptidases, which catalyze the formation of peptide crosslinks. Peptide crosslinks form between different parts of the peptides depending on the organism. For example, in Mycobacteria and in E. coli most links form between the carboxyl group of the penultimate D-alanine (residue 4) of one peptide to the amino group at the D-center of meso-diaminopimelate (residue 3) of an adjacent peptide of a second glycan chain (as in E. coli). The crosslinking reaction is catalyzed by transpeptidases and involves the cleavage of the D-alanyl-D-alanine bond of the donor peptide, providing the energy to drive the reaction. As a result, the peptides in the peptidoglycan polymers are one or two amino acids shorter than the peptides in the monomers.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000556b6abd3190>


  Mrv0541 08141218152D          

 59 60  0  0  0  0            999 V2000
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   11.4654    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4949    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8452   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2756   -1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8156   -2.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
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 59 28  1  0  0  0  0
 59 34  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000556b6abd3190>

Download
3D SDF for #<Metabolite:0x0000556b6abd3190>

  Mrv0541 08141218152D          

 59 60  0  0  0  0            999 V2000
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   16.8663    2.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0857    0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0031624

> <DATABASE_NAME>
MIME

> <SMILES>
CC(OC1C(OC2OC(CO)C(O)C(O)C2N=C(C)O)C(CO)OC=C1N=C(C)O)C(O)=NC(C)C(O)=NC(CCC(O)=O)C(O)=NC(CCCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H54N6O19/c1-13(29(49)39-18(8-9-23(45)46)31(51)40-19(33(54)55)7-5-6-17(35)32(52)53)36-30(50)14(2)57-27-20(37-15(3)43)12-56-22(11-42)28(27)59-34-24(38-16(4)44)26(48)25(47)21(10-41)58-34/h12-14,17-19,21-22,24-28,34,41-42,47-48H,5-11,35H2,1-4H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,40,51)(H,45,46)(H,52,53)(H,54,55)

> <INCHI_KEY>
ZWZMFRJKRXDGBE-UHFFFAOYSA-N

> <FORMULA>
C34H54N6O19

> <MOLECULAR_WEIGHT>
850.8214

> <EXACT_MASS>
850.344373576

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
82.91109912437385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-{[4-carboxy-2-({2-[(2-{[3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxybutylidene]amino}heptanedioic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-2.8021662306666677

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.761508843425881

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2332558620588396

> <JCHEM_POLAR_SURFACE_AREA>
418.7100000000001

> <JCHEM_REFRACTIVITY>
194.0502000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-{[4-carboxy-2-({2-[(2-{[3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxybutylidene]amino}heptanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000556b6abd3190>
Download
PDB for #<Metabolite:0x0000556b6abd3190>
HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5    6    7                                                       
CONECT    6    5   17                                                       
CONECT    7    5   19                                                       
CONECT    8    9   18                                                       
CONECT    9    8   23                                                       
CONECT   10   21   41                                                       
CONECT   11   22   42                                                       
CONECT   12   20   56                                                       
CONECT   13    1   29   36                                                  
CONECT   14    2   30   57                                                  
CONECT   15    3   37   43                                                  
CONECT   16    4   38   44                                                  
CONECT   17    6   32   35                                                  
CONECT   18    8   31   39                                                  
CONECT   19    7   33   40                                                  
CONECT   20   12   27   37                                                  
CONECT   21   10   25   58                                                  
CONECT   22   11   28   56                                                  
CONECT   23    9   45   46                                                  
CONECT   24   26   34   38                                                  
CONECT   25   21   26   47                                                  
CONECT   26   24   25   48                                                  
CONECT   27   20   28   57                                                  
CONECT   28   22   27   59                                                  
CONECT   29   13   39   49                                                  
CONECT   30   14   36   50                                                  
CONECT   31   18   40   51                                                  
CONECT   32   17   52   53                                                  
CONECT   33   19   54   55                                                  
CONECT   34   24   58   59                                                  
CONECT   35   17                                                            
CONECT   36   13   30                                                       
CONECT   37   15   20                                                       
CONECT   38   16   24                                                       
CONECT   39   18   29                                                       
CONECT   40   19   31                                                       
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   23                                                            
CONECT   46   23                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   29                                                            
CONECT   50   30                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53   32                                                            
CONECT   54   33                                                            
CONECT   55   33                                                            
CONECT   56   12   22                                                       
CONECT   57   14   27                                                       
CONECT   58   21   34                                                       
CONECT   59   28   34                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

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3D PDB for #<Metabolite:0x0000556b6abd3190>
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SMILES for #<Metabolite:0x0000556b6abd3190>
CC(OC1C(OC2OC(CO)C(O)C(O)C2N=C(C)O)C(CO)OC=C1N=C(C)O)C(O)=NC(C)C(O)=NC(CCC(O)=O)C(O)=NC(CCCC(N)C(O)=O)C(O)=O
Download
INCHI for #<Metabolite:0x0000556b6abd3190>
InChI=1S/C34H54N6O19/c1-13(29(49)39-18(8-9-23(45)46)31(51)40-19(33(54)55)7-5-6-17(35)32(52)53)36-30(50)14(2)57-27-20(37-15(3)43)12-56-22(11-42)28(27)59-34-24(38-16(4)44)26(48)25(47)21(10-41)58-34/h12-14,17-19,21-22,24-28,34,41-42,47-48H,5-11,35H2,1-4H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,40,51)(H,45,46)(H,52,53)(H,54,55)
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Synonyms
ValueSource
2-Amino-6-{[4-carboxy-2-({2-[(2-{[3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxybutylidene]amino}heptanedioateGenerator
Molecular FormulaC34H54N6O19
Average Mass850.8214
Monoisotopic Mass850.344373576
IUPAC Name2-amino-6-{[4-carboxy-2-({2-[(2-{[3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxybutylidene]amino}heptanedioic acid
Traditional Name2-amino-6-{[4-carboxy-2-({2-[(2-{[3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxybutylidene]amino}heptanedioic acid
CAS Registry NumberNot Available
SMILES
CC(OC1C(OC2OC(CO)C(O)C(O)C2N=C(C)O)C(CO)OC=C1N=C(C)O)C(O)=NC(C)C(O)=NC(CCC(O)=O)C(O)=NC(CCCC(N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C34H54N6O19/c1-13(29(49)39-18(8-9-23(45)46)31(51)40-19(33(54)55)7-5-6-17(35)32(52)53)36-30(50)14(2)57-27-20(37-15(3)43)12-56-22(11-42)28(27)59-34-24(38-16(4)44)26(48)25(47)21(10-41)58-34/h12-14,17-19,21-22,24-28,34,41-42,47-48H,5-11,35H2,1-4H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,40,51)(H,45,46)(H,52,53)(H,54,55)
InChI KeyZWZMFRJKRXDGBE-UHFFFAOYSA-N