MiMeDB: Showing metabocard for dTDP-4-Dehydro-6-deoxy-L-mannose (MMDBc0030343)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:04:22 UTC

Update Date

2022-08-31 17:44:01 UTC

Metabolite ID

MMDBc0030343

Metabolite Identification

Common Name

dTDP-4-Dehydro-6-deoxy-L-mannose

Description

4,6-Dideoxy-4-oxo-dTDP-D-glucose is a product of the enzyme TDP-glucose 4,6-dehydratase [EC:4.2.1.46] in the Nucleotide sugars metabolism (KEGG)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10231218342D          

 42 44  0  0  0  0            999 V2000
    3.5691    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    6.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    3.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   11.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1904    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704    5.9090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0319   10.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603    9.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0757    9.5823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7252    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   10.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    4.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    5.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   10.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734    9.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    8.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    3.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113    6.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    7.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    8.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    8.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    9.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    7.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   10.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    9.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    8.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    8.0105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    9.0724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   11.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    7.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    7.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    6.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   10.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    9.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    9.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  6  0  0  0
  8  3  1  0  0  0  0
  9  5  1  6  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18  4  1  0  0  0  0
 10 18  1  6  0  0  0
 18 16  1  0  0  0  0
  8 19  1  1  0  0  0
 20 11  2  0  0  0  0
 12 21  1  6  0  0  0
 13 22  1  6  0  0  0
 23 14  1  0  0  0  0
 24 16  2  0  0  0  0
 29  5  1  0  0  0  0
 30  7  1  0  0  0  0
 30 15  1  0  0  0  0
 31  9  1  0  0  0  0
 31 10  1  0  0  0  0
 32 15  1  0  0  0  0
 34 25  1  0  0  0  0
 34 26  2  0  0  0  0
 34 29  1  0  0  0  0
 34 33  1  0  0  0  0
 35 27  1  0  0  0  0
 35 28  2  0  0  0  0
 35 32  1  0  0  0  0
 35 33  1  0  0  0  0
  7 36  1  1  0  0  0
  8 37  1  6  0  0  0
  9 38  1  1  0  0  0
 10 39  1  1  0  0  0
 12 40  1  1  0  0  0
 13 41  1  1  0  0  0
 42 15  1  0  0  0  0
M  END


  Mrv0541 10231218342D          

 42 44  0  0  0  0            999 V2000
    3.5691    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    6.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    3.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   11.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1904    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704    5.9090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0319   10.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603    9.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0757    9.5823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7252    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   10.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    4.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    5.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   10.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734    9.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    8.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    3.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113    6.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    7.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    8.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    8.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    9.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    7.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   10.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    9.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    8.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    8.0105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    9.0724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   11.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    7.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    7.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    6.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   10.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    9.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    9.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  6  0  0  0
  8  3  1  0  0  0  0
  9  5  1  6  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18  4  1  0  0  0  0
 10 18  1  6  0  0  0
 18 16  1  0  0  0  0
  8 19  1  1  0  0  0
 20 11  2  0  0  0  0
 12 21  1  6  0  0  0
 13 22  1  6  0  0  0
 23 14  1  0  0  0  0
 24 16  2  0  0  0  0
 29  5  1  0  0  0  0
 30  7  1  0  0  0  0
 30 15  1  0  0  0  0
 31  9  1  0  0  0  0
 31 10  1  0  0  0  0
 32 15  1  0  0  0  0
 34 25  1  0  0  0  0
 34 26  2  0  0  0  0
 34 29  1  0  0  0  0
 34 33  1  0  0  0  0
 35 27  1  0  0  0  0
 35 28  2  0  0  0  0
 35 32  1  0  0  0  0
 35 33  1  0  0  0  0
  7 36  1  1  0  0  0
  8 37  1  6  0  0  0
  9 38  1  1  0  0  0
 10 39  1  1  0  0  0
 12 40  1  1  0  0  0
 13 41  1  1  0  0  0
 42 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030343

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(=O)OP(O)(=O)OC1([H])O[C@@]([H])(C)C(=O)[C@@]([H])(O)[C@@]1([H])O)N1C=C(C)C(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,12+,13+,15?/m0/s1

> <INCHI_KEY>
PSXWNITXWWECNY-WPTIAVDBSA-N

> <FORMULA>
C16H24N2O15P2

> <MOLECULAR_WEIGHT>
546.3137

> <EXACT_MASS>
546.065191132

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
45.30093108112875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,5R)-3-hydroxy-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.6708325809999995

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1562477529390254

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.732498100312422

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403568921139057

> <JCHEM_POLAR_SURFACE_AREA>
251.4099999999999

> <JCHEM_REFRACTIVITY>
107.31349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy(hydroxy)phosphoryl}oxy[(2R,3S,5R)-3-hydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   35  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   36  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    8   10                                                       
CONECT    4    6   18                                                       
CONECT    5    9   29                                                       
CONECT    6    1    4   14                                                  
CONECT    7    2   11   30   36                                             
CONECT    8    3    9   19   37                                             
CONECT    9    5    8   31   38                                             
CONECT   10    3   18   31   39                                             
CONECT   11    7   12   20                                                  
CONECT   12   11   13   21   40                                             
CONECT   13   12   15   22   41                                             
CONECT   14    6   17   23                                                  
CONECT   15   13   30   32   42                                             
CONECT   16   17   18   24                                                  
CONECT   17   14   16                                                       
CONECT   18    4   10   16                                                  
CONECT   19    8                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   16                                                            
CONECT   25   34                                                            
CONECT   26   34                                                            
CONECT   27   35                                                            
CONECT   28   35                                                            
CONECT   29    5   34                                                       
CONECT   30    7   15                                                       
CONECT   31    9   10                                                       
CONECT   32   15   35                                                       
CONECT   33   34   35                                                       
CONECT   34   25   26   29   33                                             
CONECT   35   27   28   32   33                                             
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   15                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

Synonyms

Value	Source
dTDP-4-oxo-6-Deoxy-L-mannose	ChEBI
dTDP-4-oxo-L-Rhamnose	ChEBI

Molecular Formula

C₁₆H₂₄N₂O₁₅P₂

Average Mass

546.3137

Monoisotopic Mass

546.065191132

IUPAC Name

[({[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,5R)-3-hydroxy-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid

Traditional Name

{[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy(hydroxy)phosphoryl}oxy[(2R,3S,5R)-3-hydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(=O)OP(O)(=O)OC1([H])O[C@@]([H])(C)C(=O)[C@@]([H])(O)[C@@]1([H])O)N1C=C(C)C(O)=NC1=O

InChI Identifier

InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,12+,13+,15?/m0/s1

InChI Key

PSXWNITXWWECNY-WPTIAVDBSA-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 2'-deoxyribonucleoside diphosphate
Pentose phosphate
Organic pyrophosphate
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Pyrimidine
Oxane
Phosphoric acid ester
Alkyl phosphate
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Secondary alcohol
Lactam
Ketone
Urea
Cyclic ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dTDP-sugar (CHEBI:15744 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	16.5 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.7	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	251.41 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	107.31 m³·mol⁻¹	ChemAxon
Polarizability	45.3 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_4_32) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-829c0bbe6e6b0eebcc12	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-3911000000-a11100c243372ad6a153	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-4900000000-5969b778751f7221e3eb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udj-3702390000-eddd4cb79c27055083f3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-4904010000-927c2bf9bd3ed82c570f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6u-5900000000-f47f2109726170ad9d79	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)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0002206	dTDP-4-Dehydro-6-deoxy-L-mannose	Deoxythymidine diphosphate-L-rhamnose	Not Available	DTDP-4-Dehydrorhamnose Reductase	VMH	9893952
MMDBr0007970	4,6-Dideoxy-4-oxo-dTDP-D-glucose	dTDP-4-Dehydro-6-deoxy-L-mannose	Not Available	DTDP-4-Dehydrorhamnose 3, 5-Epimerase	VMH	30371894
MMDBr0007971	dTDP-4-Dehydro-6-deoxy-L-mannose	Deoxythymidine diphosphate-L-rhamnose	Not Available	DTDP-4-dehydrorhamnose reductase, reversible	VMH	30371894

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	163	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	252	Human feces; Human pleural fluid plaque; Pig ; Human ; Cattle ; Human saliva	Metabolic reconstruction
Bacteria	Actinobacteria	110	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	116	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

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
Human Feces	Detected but not Quantified									HMDB

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

439293

PDB ID

Not Available

ChEBI ID

15744

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Tonetti M, Sturla L, Bisso A, Zanardi D, Benatti U, De Flora A: The metabolism of 6-deoxyhexoses in bacterial and animal cells. Biochimie. 1998 Nov;80(11):923-31. doi: 10.1016/s0300-9084(00)88889-6. [PubMed:9893952 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for dTDP-4-Dehydro-6-deoxy-L-mannose (MMDBc0030343)

MOL for #<Metabolite:0x000055d2476fbea8>

3D MOL for #<Metabolite:0x000055d2476fbea8>

3D SDF for #<Metabolite:0x000055d2476fbea8>

3D-SDF for #<Metabolite:0x000055d2476fbea8>

PDB for #<Metabolite:0x000055d2476fbea8>

3D PDB for #<Metabolite:0x000055d2476fbea8>

SMILES for #<Metabolite:0x000055d2476fbea8>

INCHI for #<Metabolite:0x000055d2476fbea8>

Structure for #<Metabolite:0x000055d2476fbea8>

3D Structure for #<Metabolite:0x000055d2476fbea8>