MiMeDB: Showing metabocard for UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose (MMDBc0054687)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:24:23 UTC

Update Date

2022-08-12 20:09:03 UTC

Metabolite ID

MMDBc0054687

Metabolite Identification

Common Name

UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose

Description

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533007211515402D          
 
 41 43  0  0  1  0            999 V2000
   20.2650  -17.6738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9109  -16.3387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5759  -17.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0066  -18.4490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2219  -15.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6430  -15.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9299  -17.6738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1883  -18.4490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5233  -19.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2219  -15.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4898  -16.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6430  -15.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1117  -17.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6715  -19.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9109  -14.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9394  -16.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9109  -13.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0781  -16.5972    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2599  -16.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0781  -15.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0781  -17.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4416  -16.5972    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.5803  -16.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4416  -15.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4416  -17.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8482  -17.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8482  -17.8460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1161  -16.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161  -18.2767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7526  -18.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3840  -17.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3840  -17.8460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1161  -19.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0110  -19.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6949  -16.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6949  -18.2767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8292  -19.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4942  -19.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4733  -19.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6484  -19.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0724  -19.7026    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  1  1  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
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END

 
  Mrv1533007211515402D          
 
 41 43  0  0  1  0            999 V2000
   20.2650  -17.6738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9109  -16.3387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5759  -17.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0066  -18.4490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2219  -15.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6430  -15.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9299  -17.6738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1883  -18.4490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5233  -19.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2219  -15.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4898  -16.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6430  -15.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1117  -17.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6715  -19.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9109  -14.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9394  -16.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9109  -13.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0781  -16.5972    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2599  -16.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0781  -15.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0781  -17.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4416  -16.5972    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.5803  -16.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4416  -15.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4416  -17.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8482  -17.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8482  -17.8460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1161  -16.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161  -18.2767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7526  -18.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3840  -17.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3840  -17.8460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1161  -19.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0110  -19.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6949  -16.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6949  -18.2767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8292  -19.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4942  -19.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4733  -19.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6484  -19.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0724  -19.7026    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  1  1  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
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054687

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1

> <INCHI_KEY>
KCAODEOZHCZEBC-SXTUWYCGSA-N

> <FORMULA>
C19H30N4O16P2

> <MOLECULAR_WEIGHT>
632.409

> <EXACT_MASS>
632.113204898

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
53.7392209638964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-4.525768499333333

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1791778124290517

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7372299765194001

> <JCHEM_PKA_STRONGEST_BASIC>
-3.355795745299501

> <JCHEM_POLAR_SURFACE_AREA>
289.04999999999995

> <JCHEM_REFRACTIVITY>
127.11469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.47e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JUL-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUL-15         0                                  
HETATM    1  C   UNK     0      37.828 -32.991   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      39.034 -30.499   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0      36.542 -32.107   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      37.346 -34.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.748 -29.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.400 -29.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.336 -32.991   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.818 -34.438   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      38.310 -35.724   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      37.748 -28.087   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      36.381 -30.419   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      40.400 -28.087   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.808 -32.509   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      34.854 -35.724   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      39.034 -27.283   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      33.487 -30.981   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      39.034 -25.756   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      31.879 -30.981   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      30.352 -30.981   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      31.879 -29.454   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      31.879 -32.509   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      28.824 -30.981   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      27.217 -30.981   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      28.824 -29.454   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      28.824 -32.509   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      25.850 -31.785   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.850 -33.313   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      24.483 -30.981   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      24.483 -34.116   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      27.538 -34.599   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      23.117 -31.785   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.117 -33.313   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      24.483 -35.644   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      28.021 -36.046   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.830 -30.981   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      21.830 -34.116   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      29.548 -36.207   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      27.056 -37.252   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      21.417 -35.660   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.877 -36.073   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      22.535 -36.778   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   39                                                       
CONECT   37   34                                                            
CONECT   38   34                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

Synonyms

Value	Source
UDP-2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose	ChEBI
UDP-2,4-Bis(acetamido)-2,4,6-trideoxy-b-L-altropyranose	Generator
UDP-2,4-Bis(acetamido)-2,4,6-trideoxy-β-L-altropyranose	Generator
UDP-2,4-Diacetamido-2,4,6-trideoxy-b-L-altrose	Generator
UDP-2,4-Diacetamido-2,4,6-trideoxy-β-L-altrose	Generator

Molecular Formula

C₁₉H₃₀N₄O₁₆P₂

Average Mass

632.409

Monoisotopic Mass

632.113204898

IUPAC Name

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

Traditional Name

[(2R,3R,4S,5R,6S)-3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl]oxy({[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic 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)[C@H]1NC(C)=O

InChI Identifier

InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1

InChI Key

KCAODEOZHCZEBC-SXTUWYCGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5-alkyl-2-carboxypyrimidines. These are pyrimidine-2-carboxylic acids that carry an alkyl group at the 5-position of the pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

5-alkyl-2-carboxypyrimidines

Alternative Parents

Substituents

5-alkyl-2-carboxypyrimidine
Dihydropyridinecarboxylic acid derivative
Hydroxypyridine
Pyridinone
Dihydropyridine
Alpha-keto acid
Hydropyridine
Keto acid
Dicarboxylic acid or derivatives
Alpha-hydroxy ketone
Heteroaromatic compound
Vinylogous acid
Ketone
Lactam
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monohydroxypyridine (CHEBI:86005 )
pyridone (CHEBI:86005 )
oxo dicarboxylic acid (CHEBI:86005 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	7.47 g/L	ALOGPS
logP	-0.97	ALOGPS
logP	-4.5	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	289.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	127.11 m³·mol⁻¹	ChemAxon
Polarizability	53.74 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_2_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900002000-f4062fde2a91f09d2d3c	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3911000000-5a9ede2a03ffb52ab5b2	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-5910000000-9830a5d3c926f786b57e	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0w29-5900860000-1f7dee9db3823ec060f2	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fu-9614110000-4a3fd39e86da91a9c53a	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06tf-4901000000-7e51170b0e9fc029d13b	2019-02-23	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	3	Human ; Human feces

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

C19971

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54588925

PDB ID

Not Available

ChEBI ID

63422

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-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose (MMDBc0054687)

MOL for #<Metabolite:0x00007feca7dab718>

3D MOL for #<Metabolite:0x00007feca7dab718>

3D SDF for #<Metabolite:0x00007feca7dab718>

3D-SDF for #<Metabolite:0x00007feca7dab718>

PDB for #<Metabolite:0x00007feca7dab718>

3D PDB for #<Metabolite:0x00007feca7dab718>

SMILES for #<Metabolite:0x00007feca7dab718>

INCHI for #<Metabolite:0x00007feca7dab718>

Structure for #<Metabolite:0x00007feca7dab718>

3D Structure for #<Metabolite:0x00007feca7dab718>