MiMeDB: Showing metabocard for UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose (MMDBc0054686)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:24:16 UTC

Update Date

2022-08-12 20:09:03 UTC

MiMeDB ID

MMDBc0054686

Metabolite Identification

Common Name

UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose

Description

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006041522382D          
 
 38 40  0  0  1  0            999 V2000
   16.4641  -11.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1077  -10.1469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7923  -10.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2249  -12.2501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4008   -9.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8323   -9.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1311  -11.4658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4019  -12.2501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7103  -12.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4008   -8.8841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6833  -10.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8323   -8.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3502  -11.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166  -12.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1113   -8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1744  -10.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1113   -7.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3478  -10.4142    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5248  -10.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3478   -9.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3443  -11.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7052  -10.4142    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8752  -10.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7052   -9.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7052  -11.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1612  -10.8151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1612  -11.6452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4437  -10.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4437  -12.0532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0299  -12.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297  -10.8151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7297  -11.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4437  -12.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2797  -13.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297  -10.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297  -12.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922  -13.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7732  -13.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 23  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  1  0  0  0
 30 34  1  0  0  0  0
 31 35  1  6  0  0  0
 32 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

 
  Mrv1533006041522382D          
 
 38 40  0  0  1  0            999 V2000
   16.4641  -11.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1077  -10.1469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7923  -10.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2249  -12.2501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4008   -9.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8323   -9.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1311  -11.4658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4019  -12.2501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7103  -12.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4008   -8.8841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6833  -10.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8323   -8.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3502  -11.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166  -12.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1113   -8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1744  -10.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1113   -7.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3478  -10.4142    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5248  -10.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3478   -9.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3443  -11.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7052  -10.4142    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8752  -10.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7052   -9.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7052  -11.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1612  -10.8151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1612  -11.6452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4437  -10.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4437  -12.0532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0299  -12.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297  -10.8151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7297  -11.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4437  -12.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2797  -13.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297  -10.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297  -12.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922  -13.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7732  -13.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 23  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  1  0  0  0
 30 34  1  0  0  0  0
 31 35  1  6  0  0  0
 32 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054686

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@@H]1O[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](NC(C)=O)[C@@H](O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1

> <INCHI_KEY>
XBILTLYIKDPORV-QEEJMIEASA-N

> <FORMULA>
C17H25N3O16P2

> <MOLECULAR_WEIGHT>
589.34

> <EXACT_MASS>
589.071005733

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.73596483133796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3R,4R,6S)-3-acetamido-4-hydroxy-6-methyl-5-oxooxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-3.622557131333333

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.179092713792653

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7370931716708449

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664543362841415

> <JCHEM_POLAR_SURFACE_AREA>
277.02

> <JCHEM_REFRACTIVITY>
115.24669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3R,4R,6S)-3-acetamido-4-hydroxy-6-methyl-5-oxooxan-2-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      30.733 -21.429   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      31.934 -18.941   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0      29.479 -20.517   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      30.287 -22.867   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.615 -18.140   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.287 -18.140   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.245 -21.403   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.750 -22.867   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      31.193 -24.114   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      30.615 -16.584   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      29.275 -18.901   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      33.287 -16.584   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.787 -20.943   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      27.844 -24.114   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      31.941 -15.822   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      26.459 -19.440   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      31.941 -14.279   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      24.916 -19.440   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      23.380 -19.440   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      24.916 -17.897   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      24.909 -20.970   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      21.850 -19.440   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      20.300 -19.433   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      21.850 -17.897   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      21.850 -20.970   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.968 -20.188   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.968 -21.738   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.628 -19.433   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.628 -22.499   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      20.589 -23.025   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      16.296 -20.188   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.296 -21.738   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.628 -24.036   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.055 -24.403   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.989 -19.433   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.989 -22.499   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      22.572 -24.594   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.110 -25.618   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   13    8                                                  
CONECT    8    4   14    7                                                  
CONECT    9    4                                                            
CONECT   10    5   15                                                       
CONECT   11    5                                                            
CONECT   12    6   15                                                       
CONECT   13    7   16                                                       
CONECT   14    8                                                            
CONECT   15   10   17   12                                                  
CONECT   16   13   18                                                       
CONECT   17   15                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18   22                                                       
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   19   23   24   25                                             
CONECT   23   22   26                                                       
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26   29   30                                                  
CONECT   28   26   31                                                       
CONECT   29   27   32   33                                                  
CONECT   30   27   34                                                       
CONECT   31   28   35   32                                                  
CONECT   32   29   36   31                                                  
CONECT   33   29                                                            
CONECT   34   30   37   38                                                  
CONECT   35   31                                                            
CONECT   36   32                                                            
CONECT   37   34                                                            
CONECT   38   34                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

Synonyms

Value	Source
UDP-2-Acetamido-2,6-dideoxy-b-L-arabino-hex-4-ulose	Generator
UDP-2-Acetamido-2,6-dideoxy-β-L-arabino-hex-4-ulose	Generator
UDP-2-acetamido-2,6-Dideoxy-beta-L-arabino-hex-4-ulose	KEGG
UDP-2-acetamido-2,6-Dideoxy-b-L-arabino-hexos-4-ulose	Generator
UDP-2-acetamido-2,6-Dideoxy-β-L-arabino-hexos-4-ulose	Generator

Chemical Formula

C₁₇H₂₅N₃O₁₆P₂

Average Molecular Weight

589.34

Monoisotopic Molecular Weight

589.071005733

IUPAC Name

[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3R,4R,6S)-3-acetamido-4-hydroxy-6-methyl-5-oxooxan-2-yl]oxy})phosphinic acid

Traditional Name

{[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3R,4R,6S)-3-acetamido-4-hydroxy-6-methyl-5-oxooxan-2-yl]oxyphosphinic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[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](NC(C)=O)[C@@H](O)C1=O

InChI Identifier

InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1

InChI Key

XBILTLYIKDPORV-QEEJMIEASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

Pyrimidine nucleotide sugar
Pyrimidine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Monoalkyl phosphate
Pyrimidone
Hydropyrimidine
Monosaccharide
Alkyl phosphate
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Pyrimidine
Acetamide
Vinylogous amide
Tetrahydrofuran
Heteroaromatic compound
Carboxamide group
Ketone
Lactam
Cyclic ketone
Urea
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Alcohol
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

UDP-amino sugar (CHEBI:52225 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	10.5 g/L	ALOGPS
logP	-0.72	ALOGPS
logP	-3.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	277.02 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	115.25 m³·mol⁻¹	ChemAxon
Polarizability	48.74 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900020000-2f678a8731a5c0079c68	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3911000000-a96d395a532790c72a9c	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-5900000000-e75e090f170b309a4e20	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05fu-9502440000-dcc237ca502e98c435e0	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-9503010000-cc1743c937906385e25c	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0btc-5901000000-18cc6a5be78ba34d81b6	2019-02-23	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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	4	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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

C19823

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44123293

PDB ID

Not Available

ChEBI ID

52225

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose (MMDBc0054686)

MOL for #<Metabolite:0x000055b76900f048>

3D MOL for #<Metabolite:0x000055b76900f048>

3D SDF for #<Metabolite:0x000055b76900f048>

3D-SDF for #<Metabolite:0x000055b76900f048>

PDB for #<Metabolite:0x000055b76900f048>

3D PDB for #<Metabolite:0x000055b76900f048>

SMILES for #<Metabolite:0x000055b76900f048>

INCHI for #<Metabolite:0x000055b76900f048>

Structure for #<Metabolite:0x000055b76900f048>

3D Structure for #<Metabolite:0x000055b76900f048>