MiMeDB: Showing metabocard for Undecaprenyl-N-acetyl-alpha-D-glucosaminyl-pyrophosphate (MMDBc0030191)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:57:45 UTC

Update Date

2022-08-31 17:40:33 UTC

Metabolite ID

MMDBc0030191

Metabolite Identification

Common Name

Undecaprenyl-N-acetyl-alpha-D-glucosaminyl-pyrophosphate

Description

Undecaprenyl-N-acetyl-alpha-D-glucosaminyl-pyrophosphate or C5PP GlcNAc is involved in ECA biosynthesis. It is a substrate for Undecaprenyl-phosphate alpha-N-acetylglucosaminyl 1-phosphate transferase. This enzyme catalyzes the transfer of the GlcNAc-1-phosphate moiety from UDP-GlcNAc onto the carrier lipid undecaprenyl phosphate (C55-P), yielding GlcNAc-pyrophosphoryl-undecaprenyl (GlcNAc-PP-C55). It is the first lipid-linked intermediate involved in enterobacterial common antigen (ECA) synthesis and an acceptor for the addition of subsequent sugars to complete the biosynthesis of O-antigen (PMID 1730666 ). GlcNAc-pyrophosphorylundecaprenol functions as the acceptor of mannose residues for the in vivo synthesis of O8 side chains in E. coli.(PMID 7514591 ). Enterobacterial common antigen (ECA) is an outer membrane glycolipid common to all members of Enterobacteriaceae. The carbohydrate portion consists of N-acetyl-glucosamine, N-acetyl-D-mannosaminuronic acid and 4-acetamido-4,6-dideoxy-D-galactose. These amino sugars form trisaccharide repeat units which are part of linear heteropolysaccharide chains.

Structure

MOL SDF PDB SMILES InChI

Structure #1
  Mrv0541 02241207312D          

 78 78  0  0  0  0            999 V2000
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M  END

Structure #1
  Mrv0541 02241207312D          

 78 78  0  0  0  0            999 V2000
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   -2.8579    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1 47  1  0  0  0  0
  2 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 26 15  1  4  0  0  0
 15 27  1  0  0  0  0
 28 16  1  4  0  0  0
 16 29  1  0  0  0  0
 30 17  1  4  0  0  0
 17 31  1  0  0  0  0
 32 18  1  4  0  0  0
 18 33  1  0  0  0  0
 34 19  1  4  0  0  0
 19 35  1  0  0  0  0
 36 20  1  4  0  0  0
 20 37  1  0  0  0  0
 38 21  1  4  0  0  0
 21 39  1  0  0  0  0
 40 22  1  4  0  0  0
 22 41  1  0  0  0  0
 42 23  1  4  0  0  0
 23 43  1  0  0  0  0
 24 47  2  0  0  0  0
 25 48  1  0  0  0  0
 26 48  2  0  0  0  0
 27 49  1  0  0  0  0
 28 49  2  0  0  0  0
 29 50  1  0  0  0  0
 30 50  2  0  0  0  0
 31 51  1  0  0  0  0
 32 51  2  0  0  0  0
 33 52  1  0  0  0  0
 34 52  2  0  0  0  0
 35 53  1  0  0  0  0
 36 53  2  0  0  0  0
 37 54  1  0  0  0  0
 38 54  2  0  0  0  0
 39 55  1  0  0  0  0
 40 55  2  0  0  0  0
 41 56  1  0  0  0  0
 42 56  2  0  0  0  0
 43 57  1  0  0  0  0
 44 45  1  4  0  0  0
 44 57  2  0  0  0  0
 45 73  1  0  0  0  0
 46 59  1  0  0  0  0
 46 65  1  0  0  0  0
 58 64  2  0  0  0  0
 58 66  1  0  0  0  0
 59 61  1  0  0  0  0
 59 74  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
 64 60  1  4  0  0  0
 61 62  1  0  0  0  0
 61 67  1  0  0  0  0
 62 68  1  0  0  0  0
 63 74  1  0  0  0  0
 63 75  1  0  0  0  0
 69 77  1  0  0  0  0
 70 77  2  0  0  0  0
 71 78  1  0  0  0  0
 72 78  2  0  0  0  0
 73 77  1  0  0  0  0
 75 78  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030191

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(=O)OC1OC(CO)C(O)C(O)C1N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)

> <INCHI_KEY>
NEVJGTXBHJNFAZ-UHFFFAOYSA-N

> <FORMULA>
C63H105NO12P2

> <MOLECULAR_WEIGHT>
1130.4548

> <EXACT_MASS>
1129.711200853

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
132.72172883250744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4,5-dihydroxy-2-{[hydroxy({hydroxy[(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl)oxy]phosphoryl}oxy)phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid

> <ALOGPS_LOGP>
8.48

> <JCHEM_LOGP>
14.819049717231662

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1579740864231054

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8848500582916867

> <JCHEM_PKA_STRONGEST_BASIC>
1.2044489293488554

> <JCHEM_POLAR_SURFACE_AREA>
204.79999999999995

> <JCHEM_REFRACTIVITY>
330.91869999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4,5-dihydroxy-2-({hydroxy[hydroxy(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl)oxyphosphoryl]oxyphosphoryl}oxy)-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -65.350  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -64.017   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -58.682   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -53.347   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -48.013   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -42.678   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -37.343   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -32.008   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -26.674   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.339   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -61.349   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -56.015   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -50.680   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -45.345   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -40.010   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -34.676   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -29.341   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -24.006   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -18.672   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -62.683  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -60.016  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -57.348  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -54.681  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -52.014  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -49.346  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -46.679  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -44.011  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -41.344  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -38.677  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -36.009  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -33.342  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -30.675  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -64.017   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -58.682   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -53.347   0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -48.013   0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -42.678   0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -37.343   0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -32.008   0.000   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -26.674   0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -21.339   0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   65  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -4.565  -1.334   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -6.105   1.334   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -1.897   1.334   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   77  P   UNK     0      -5.335   0.000   0.000  0.00  0.00           P+0
HETATM   78  P   UNK     0      -2.667   0.000   0.000  0.00  0.00           P+0
CONECT    1   47                                                            
CONECT    2   47                                                            
CONECT    3   48                                                            
CONECT    4   49                                                            
CONECT    5   50                                                            
CONECT    6   51                                                            
CONECT    7   52                                                            
CONECT    8   53                                                            
CONECT    9   54                                                            
CONECT   10   55                                                            
CONECT   11   56                                                            
CONECT   12   57                                                            
CONECT   13   58                                                            
CONECT   14   24   25                                                       
CONECT   15   26   27                                                       
CONECT   16   28   29                                                       
CONECT   17   30   31                                                       
CONECT   18   32   33                                                       
CONECT   19   34   35                                                       
CONECT   20   36   37                                                       
CONECT   21   38   39                                                       
CONECT   22   40   41                                                       
CONECT   23   42   43                                                       
CONECT   24   14   47                                                       
CONECT   25   14   48                                                       
CONECT   26   15   48                                                       
CONECT   27   15   49                                                       
CONECT   28   16   49                                                       
CONECT   29   16   50                                                       
CONECT   30   17   50                                                       
CONECT   31   17   51                                                       
CONECT   32   18   51                                                       
CONECT   33   18   52                                                       
CONECT   34   19   52                                                       
CONECT   35   19   53                                                       
CONECT   36   20   53                                                       
CONECT   37   20   54                                                       
CONECT   38   21   54                                                       
CONECT   39   21   55                                                       
CONECT   40   22   55                                                       
CONECT   41   22   56                                                       
CONECT   42   23   56                                                       
CONECT   43   23   57                                                       
CONECT   44   45   57                                                       
CONECT   45   44   73                                                       
CONECT   46   59   65                                                       
CONECT   47    1    2   24                                                  
CONECT   48    3   25   26                                                  
CONECT   49    4   27   28                                                  
CONECT   50    5   29   30                                                  
CONECT   51    6   31   32                                                  
CONECT   52    7   33   34                                                  
CONECT   53    8   35   36                                                  
CONECT   54    9   37   38                                                  
CONECT   55   10   39   40                                                  
CONECT   56   11   41   42                                                  
CONECT   57   12   43   44                                                  
CONECT   58   13   64   66                                                  
CONECT   59   46   61   74                                                  
CONECT   60   62   63   64                                                  
CONECT   61   59   62   67                                                  
CONECT   62   60   61   68                                                  
CONECT   63   60   74   75                                                  
CONECT   64   58   60                                                       
CONECT   65   46                                                            
CONECT   66   58                                                            
CONECT   67   61                                                            
CONECT   68   62                                                            
CONECT   69   77                                                            
CONECT   70   77                                                            
CONECT   71   78                                                            
CONECT   72   78                                                            
CONECT   73   45   77                                                       
CONECT   74   59   63                                                       
CONECT   75   63   78                                                       
CONECT   76   77   78                                                       
CONECT   77   69   70   73   76                                             
CONECT   78   71   72   75   76                                             
MASTER        0    0    0    0    0    0    0    0   78    0  156    0
END

Synonyms

Value	Source
Undecaprenyl-N-acetyl-a-D-glucosaminyl-pyrophosphate	Generator
Undecaprenyl-N-acetyl-a-D-glucosaminyl-pyrophosphoric acid	Generator
Undecaprenyl-N-acetyl-alpha-D-glucosaminyl-pyrophosphoric acid	Generator
Undecaprenyl-N-acetyl-α-D-glucosaminyl-pyrophosphate	Generator
Undecaprenyl-N-acetyl-α-D-glucosaminyl-pyrophosphoric acid	Generator

Molecular Formula

C₆₃H₁₀₅NO₁₂P₂

Average Mass

1130.4548

Monoisotopic Mass

1129.711200853

IUPAC Name

N-(4,5-dihydroxy-2-{[hydroxy({hydroxy[(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl)oxy]phosphoryl}oxy)phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid

Traditional Name

N-[4,5-dihydroxy-2-({hydroxy[hydroxy(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl)oxyphosphoryl]oxyphosphoryl}oxy)-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(=O)OC1OC(CO)C(O)C(O)C1N=C(C)O

InChI Identifier

InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)

InChI Key

NEVJGTXBHJNFAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenyl phospho carbohydrates

Alternative Parents

Substituents

Polyterpenoid
Polyprenyl phospho carbohydrate
Bactoprenol diphosphate
Polyprenyl monophosphate
Polyprenyl phosphate skeleton
N-acyl-alpha-hexosamine
Hexose monosaccharide
Isoprenoid phosphate
Monosaccharide phosphate
Organic pyrophosphate
Monoalkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carbonyl group
Organic oxide
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00039 g/L	ALOGPS
logP	8.48	ALOGPS
logP	14.82	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	1.88	ChemAxon
pKa (Strongest Basic)	1.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	204.8 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	330.92 m³·mol⁻¹	ChemAxon
Polarizability	132.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ot-3621000901-6ff614f5acc94b6280c1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0121000910-05f0454830cf4b971ea3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0121110900-1aecb86a3bd5b807a31c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0570-9400000004-0138b8e07cb3c1938f1b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-7925000203-a87f9fb6aa9386a53c00	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-4900000000-e4caa11e9b995ebfdc61	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

182

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for Undecaprenyl-N-acetyl-alpha-D-glucosaminyl-pyrophosphate (MMDBc0030191)

MOL for #<Metabolite:0x00007feca1cd8418>

3D MOL for #<Metabolite:0x00007feca1cd8418>

3D SDF for #<Metabolite:0x00007feca1cd8418>

3D-SDF for #<Metabolite:0x00007feca1cd8418>

PDB for #<Metabolite:0x00007feca1cd8418>

3D PDB for #<Metabolite:0x00007feca1cd8418>

SMILES for #<Metabolite:0x00007feca1cd8418>

INCHI for #<Metabolite:0x00007feca1cd8418>

Structure for #<Metabolite:0x00007feca1cd8418>

3D Structure for #<Metabolite:0x00007feca1cd8418>