MiMeDB: Showing metabocard for UDP-N-Acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diamino-heptanedioate (MMDBc0031776)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:48:52 UTC

Update Date

2022-08-31 18:24:40 UTC

Metabolite ID

MMDBc0031776

Metabolite Identification

Common Name

UDP-N-Acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diamino-heptanedioate

Description

UDP-N-Acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diamino-heptanedioate is an intermediate in peptidoglycan synthesis. It is a substrate for UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase which catalyzes the addition of meso-diaminopimelic acid to the nucleotide precursor UDP-N-acetylmuramoyl-L-alanyl-D-glutamate (UMAG) in the biosynthesis of bacterial cell-wall peptidoglycan.

Structure

MOL SDF PDB SMILES InChI

 
  Mrv0541 07191208572D          
 
 70 72  0  0  1  0            999 V2000
   18.9069  -13.5954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9069  -14.4320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.6179  -13.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4545  -13.2190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5265  -14.4320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1958  -15.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8154  -13.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 60 69  1  0  0  0  0
 34 70  2  0  0  0  0
M  END

 
  Mrv0541 07191208572D          
 
 70 72  0  0  1  0            999 V2000
   18.9069  -13.5954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9069  -14.4320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1958  -13.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  1  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 63 67  1  6  0  0  0
 60 68  2  0  0  0  0
 60 69  1  0  0  0  0
 34 70  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031776

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@@H]1NC(C)=O)C(=O)NC(CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/t13-,14-,16-,17+,18?,19-,20-,23-,24-,25-,26-,27-,30-,34-/m1/s1

> <INCHI_KEY>
QUHLBZKCGUXHGP-YXVFMYSNSA-N

> <FORMULA>
C35H55N7O26P2

> <MOLECULAR_WEIGHT>
1051.79

> <EXACT_MASS>
1051.267197991

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
94.79338652650236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6S)-2-amino-6-{4-carboxy-4-[(2R)-2-[(2R)-2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]butanamido}heptanedioic acid

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-8.570308417647642

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.0734102809020936

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5011315141944261

> <JCHEM_PKA_STRONGEST_BASIC>
9.304119901308527

> <JCHEM_POLAR_SURFACE_AREA>
514.6299999999999

> <JCHEM_REFRACTIVITY>
218.71150000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S)-2-amino-6-{4-carboxy-4-[(2R)-2-[(2R)-2-{[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]butanamido}heptanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-12         0                                  
HETATM    1  C   UNK     0      35.293 -25.378   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.293 -26.940   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      33.965 -24.675   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      36.620 -24.675   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      33.965 -27.721   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.716 -25.378   0.000  0.00  0.00           C+0
HETATM    7  P   UNK     0      38.182 -24.675   0.000  0.00  0.00           P+0
HETATM    8  C   UNK     0      32.716 -26.940   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      33.965 -29.204   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      31.389 -24.675   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      39.743 -24.675   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      38.182 -23.036   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      38.182 -26.159   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      31.389 -27.721   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      29.905 -25.378   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      41.227 -24.675   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      42.788 -24.675   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      41.227 -23.036   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      41.227 -26.159   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      44.350 -24.051   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.755 -24.597   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      47.005 -23.582   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      46.302 -26.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.254 -24.597   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      47.786 -26.003   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      45.365 -27.252   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      50.206 -23.817   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      48.644 -27.252   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      51.533 -23.036   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      48.801 -23.036   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      51.533 -21.552   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      52.861 -23.817   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      48.801 -21.552   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      50.206 -20.771   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      36.620 -27.721   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      36.620 -29.282   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.026 -30.063   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      35.293 -30.063   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      32.638 -29.985   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.233 -29.204   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      32.638 -31.937   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      31.233 -32.718   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      33.965 -32.718   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      29.905 -31.937   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.578 -32.718   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      27.251 -31.937   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      25.845 -32.718   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.518 -31.937   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      23.190 -32.718   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.863 -31.937   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.845 -34.279   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      24.518 -35.060   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      27.251 -35.060   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      28.578 -34.123   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      29.905 -30.453   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      21.863 -30.297   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0      20.536 -32.718   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      19.130 -31.937   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.803 -32.718   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      19.130 -30.375   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.447 -31.942   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.122 -32.715   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      13.787 -31.952   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.470 -32.720   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      11.131 -31.954   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      12.476 -34.279   0.000  0.00  0.00           O+0
HETATM   67  N   UNK     0      13.780 -30.376   0.000  0.00  0.00           N+0
HETATM   68  O   UNK     0      20.483 -29.595   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      17.778 -29.595   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      50.148 -19.198   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5   35                                                  
CONECT    3    1    6                                                       
CONECT    4    1    7                                                       
CONECT    5    2    8    9                                                  
CONECT    6    3   10    8                                                  
CONECT    7    4   11   12   13                                             
CONECT    8    5   14    6                                                  
CONECT    9    5   39                                                       
CONECT   10    6   15                                                       
CONECT   11    7   16                                                       
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15   10                                                            
CONECT   16   11   17   18   19                                             
CONECT   17   16   20                                                       
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   24                                                       
CONECT   23   21   25   26                                                  
CONECT   24   22   27   25                                                  
CONECT   25   23   28   24                                                  
CONECT   26   23                                                            
CONECT   27   24   29   30                                                  
CONECT   28   25                                                            
CONECT   29   27   31   32                                                  
CONECT   30   27   33                                                       
CONECT   31   29   34                                                       
CONECT   32   29                                                            
CONECT   33   30   34                                                       
CONECT   34   31   33   70                                                  
CONECT   35    2   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39    9   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41   44                                                       
CONECT   43   41                                                            
CONECT   44   42   45   55                                                  
CONECT   45   44   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   56   57                                                  
CONECT   51   47   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   45                                                            
CONECT   55   44                                                            
CONECT   56   50                                                            
CONECT   57   50   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58   61                                                       
CONECT   60   58   68   69                                                  
CONECT   61   59   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   67                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   63                                                            
CONECT   68   60                                                            
CONECT   69   60                                                            
CONECT   70   34                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

Synonyms

Value	Source
UDP-N-Acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminoheptanedioate	Kegg
UDP-N-Acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminoheptanedioate	Kegg
UDP-N-Acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate	Kegg
UDP-N-Acetylmuramoyl-L-alanyl-g-D-glutamyl-meso-2,6-diaminoheptanedioate	Generator
UDP-N-Acetylmuramoyl-L-alanyl-g-D-glutamyl-meso-2,6-diaminoheptanedioic acid	Generator
UDP-N-Acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminoheptanedioic acid	Generator
UDP-N-Acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminoheptanedioate	Generator
UDP-N-Acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminoheptanedioic acid	Generator
UDP-N-Acetyl-a-D-muramoyl-L-alanyl-g-D-glutamyl-meso-2,6-diaminoheptanedioate	Generator
UDP-N-Acetyl-a-D-muramoyl-L-alanyl-g-D-glutamyl-meso-2,6-diaminoheptanedioic acid	Generator
UDP-N-Acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminoheptanedioic acid	Generator
UDP-N-Acetyl-α-D-muramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminoheptanedioate	Generator
UDP-N-Acetyl-α-D-muramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminoheptanedioic acid	Generator
UDP-N-Acetylmuramoyl-L-alanyl-D-g-glutamyl-meso-2,6-diaminopimelate	Generator
UDP-N-Acetylmuramoyl-L-alanyl-D-g-glutamyl-meso-2,6-diaminopimelic acid	Generator
UDP-N-Acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelic acid	Generator
UDP-N-Acetylmuramoyl-L-alanyl-D-γ-glutamyl-meso-2,6-diaminopimelate	Generator
UDP-N-Acetylmuramoyl-L-alanyl-D-γ-glutamyl-meso-2,6-diaminopimelic acid	Generator
UDP-N-Acetylmuramoyl-L-alanyl-D-g-glutamyl-meso-2,6-diamino-heptanedioate	Generator
UDP-N-Acetylmuramoyl-L-alanyl-D-g-glutamyl-meso-2,6-diamino-heptanedioic acid	Generator
UDP-N-Acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diamino-heptanedioic acid	Generator
UDP-N-Acetylmuramoyl-L-alanyl-D-γ-glutamyl-meso-2,6-diamino-heptanedioate	Generator
UDP-N-Acetylmuramoyl-L-alanyl-D-γ-glutamyl-meso-2,6-diamino-heptanedioic acid	Generator
UDP-N-Acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diamino-heptanedioate	KEGG
UDP-N-Acetylmuramoyl-L-alanyl-g-D-glutamyl-meso-2,6-diaminopimelate	Generator
UDP-N-Acetylmuramoyl-L-alanyl-g-D-glutamyl-meso-2,6-diaminopimelic acid	Generator
UDP-N-Acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimelic acid	Generator
UDP-N-Acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimelate	Generator
UDP-N-Acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimelic acid	Generator

Molecular Formula

C₃₅H₅₅N₇O₂₆P₂

Average Mass

1051.79

Monoisotopic Mass

1051.267197991

IUPAC Name

(2R,6S)-2-amino-6-{4-carboxy-4-[(2R)-2-[(2R)-2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]butanamido}heptanedioic acid

Traditional Name

(2R,6S)-2-amino-6-{4-carboxy-4-[(2R)-2-[(2R)-2-{[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]butanamido}heptanedioic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@@H]1NC(C)=O)C(=O)NC(CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/t13-,14-,16-,17+,18?,19-,20-,23-,24-,25-,26-,27-,30-,34-/m1/s1

InChI Key

QUHLBZKCGUXHGP-YXVFMYSNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 3-enoyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-enoyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Fatty acyl CoAs (LMFA07050009 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.03 g/L	ALOGPS
logP	-0.67	ALOGPS
logP	-8.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.5	ChemAxon
pKa (Strongest Basic)	9.3	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	514.63 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	218.71 m³·mol⁻¹	ChemAxon
Polarizability	94.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-3901000000-d535f4793be83c6d5099	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-2901000100-66b97259fb546096ec79	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-5901000000-29ed96bdf1f795ecf89c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0w33-9202102002-1302dbbe820b7881209a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-9405000220-8c5ac05b0cc0ec46dd6f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06tf-4914000000-3bb1bca4a729e85bb941	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C04877

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53297336

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for UDP-N-Acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diamino-heptanedioate (MMDBc0031776)

MOL for #<Metabolite:0x00007fed15842d80>

3D MOL for #<Metabolite:0x00007fed15842d80>

3D SDF for #<Metabolite:0x00007fed15842d80>

3D-SDF for #<Metabolite:0x00007fed15842d80>

PDB for #<Metabolite:0x00007fed15842d80>

3D PDB for #<Metabolite:0x00007fed15842d80>

SMILES for #<Metabolite:0x00007fed15842d80>

INCHI for #<Metabolite:0x00007fed15842d80>

Structure for #<Metabolite:0x00007fed15842d80>

3D Structure for #<Metabolite:0x00007fed15842d80>