MiMeDB: Showing metabocard for dTDP-thomosamine (MMDBc0032177)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:05:39 UTC

Update Date

2022-08-31 18:31:20 UTC

Metabolite ID

MMDBc0032177

Metabolite Identification

Common Name

dTDP-thomosamine

Description

dTDP-thomosamine is an intermediate in dTDP-N-acetylthomosamine biosynthesis in E.coli. It is a substrate for the enzyme dTDP-fucosamine acetyltransferase which catalyzes the reaction dTDP-thomosamine + acetyl-CoA -> dTDP-N-acetylthomosamine + coenzyme A + H+. It is also a product for enzyme dTDP-4-dehydro-6-deoxy-D-glucose transaminase which catalyzes reaction dTDP-4-dehydro-6-deoxy-Œ±-D-glucopyranose + L-glutamate -> dTDP-thomosamine + 2-oxoglutarate (BioCyc compound: TDP-D-FUCOSAMINE).

Structure

MOL SDF PDB SMILES InChI

  Mrv1533006301518552D          

 43 45  0  0  0  0            999 V2000
    2.8723   -4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870    4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285   -0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229   -3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155    3.6612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1610   -0.3564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4936   -0.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5735   -1.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7286    3.1091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5571    2.3022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7725    2.0472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0283   -3.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594    2.5993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8789   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132    3.3641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -2.8746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -2.2934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    0.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    1.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    1.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -4.2957    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2145   -1.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -0.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    1.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    1.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    3.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -1.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747    2.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    0.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.4754    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    1.5374    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001    3.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    0.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -1.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990   -2.3610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    2.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    2.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856    1.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    1.7923    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  1  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
 11 17  1  1  0  0  0
 18 14  2  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
 10 19  1  6  0  0  0
 19 16  1  0  0  0  0
  8 20  1  1  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
 15 32  1  6  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  6  0  0  0
  8 37  1  6  0  0  0
  9 38  1  1  0  0  0
 10 39  1  1  0  0  0
 11 40  1  6  0  0  0
 12 41  1  6  0  0  0
 13 42  1  1  0  0  0
 15 43  1  1  0  0  0
M  CHG  1  23  -1
M  END

  Mrv1533006301518552D          

 43 45  0  0  0  0            999 V2000
    2.8723   -4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870    4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285   -0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229   -3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155    3.6612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1610   -0.3564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4936   -0.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5735   -1.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7286    3.1091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5571    2.3022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7725    2.0472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0283   -3.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594    2.5993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8789   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132    3.3641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -2.8746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -2.2934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    0.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    1.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    1.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -4.2957    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2145   -1.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -0.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    1.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    1.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    3.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -1.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747    2.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    0.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.4754    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    1.5374    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001    3.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    0.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -1.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990   -2.3610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    2.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    2.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856    1.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    1.7923    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  1  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
 11 17  1  1  0  0  0
 18 14  2  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
 10 19  1  6  0  0  0
 19 16  1  0  0  0  0
  8 20  1  1  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
 15 32  1  6  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  6  0  0  0
  8 37  1  6  0  0  0
  9 38  1  1  0  0  0
 10 39  1  1  0  0  0
 11 40  1  6  0  0  0
 12 41  1  6  0  0  0
 13 42  1  1  0  0  0
 15 43  1  1  0  0  0
M  CHG  1  23  -1
M  END
> <DATABASE_ID>
MMDBc0032177

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1

> <INCHI_KEY>
UIVJXHWSIFBBCY-FQLHZTMTSA-M

> <FORMULA>
C16H26N3O14P2

> <MOLECULAR_WEIGHT>
546.339

> <EXACT_MASS>
546.089550105

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.616296330079365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,4S,5R)-5-[({[({[(2R,3R,4S,5R,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,2-dihydropyrimidin-4-olate

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-3.606055006211045

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1763138500059607

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.73259922746869

> <JCHEM_PKA_STRONGEST_BASIC>
8.885409144205257

> <JCHEM_POLAR_SURFACE_AREA>
263.18999999999994

> <JCHEM_REFRACTIVITY>
120.28799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,4S,5R)-5-{[({[(2R,3R,4S,5R,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-JUN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-15         0                                  
HETATM    1  C   UNK     0       5.362  -8.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.136   8.341   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.280  -1.570   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.083  -5.688   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.323  -1.095   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.988  -6.934   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.816   6.834   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.034  -0.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.788  -1.570   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.804  -3.035   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.960   5.804   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.640   4.297   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.175   3.821   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.519  -6.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.031   4.852   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.241  -4.120   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -8.425   6.280   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       8.146  -5.366   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       5.709  -4.281   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       4.034   0.875   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -7.784   3.267   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.855   2.315   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.425  -8.019   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0       7.867  -2.713   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.937  -0.577   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.015   2.352   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.752   2.549   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.740   3.190   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.003   0.412   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.351   6.358   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.264  -3.035   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.566   4.376   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.926   1.363   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0      -0.461   0.887   0.000  0.00  0.00           P+0
HETATM   35  P   UNK     0      -2.246   2.870   0.000  0.00  0.00           P+0
HETATM   36  H   UNK     0      -7.280   7.310   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.662   0.034   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.699  -2.659   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.105  -4.407   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.105   4.773   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.495   5.328   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.320   2.791   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.711   3.346   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    8   10                                                       
CONECT    4    6   19                                                       
CONECT    5    9   29                                                       
CONECT    6    1    4   14                                                  
CONECT    7    2   11   30   36                                             
CONECT    8    3    9   20   37                                             
CONECT    9    5    8   31   38                                             
CONECT   10    3   19   31   39                                             
CONECT   11    7   12   17   40                                             
CONECT   12   11   13   21   41                                             
CONECT   13   12   15   22   42                                             
CONECT   14    6   18   23                                                  
CONECT   15   13   30   32   43                                             
CONECT   16   18   19   24                                                  
CONECT   17   11                                                            
CONECT   18   14   16                                                       
CONECT   19    4   10   16                                                  
CONECT   20    8                                                            
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   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   15                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

Synonyms

Value	Source
dTDP-4-Amino-4,6-dideoxy-alpha-D-galactose	ChEBI
dTDP-alpha-D-Fucosamine	ChEBI
dTDP-4-Amino-4,6-dideoxy-a-D-galactose	Generator
dTDP-4-Amino-4,6-dideoxy-α-D-galactose	Generator
dTDP-a-D-Fucosamine	Generator
dTDP-Α-D-fucosamine	Generator
dTDP-4-amino-4,6-Dideoxy-a-D-galactose(1-)	Generator
dTDP-4-amino-4,6-Dideoxy-α-D-galactose(1-)	Generator

Molecular Formula

C₁₆H₂₆N₃O₁₄P₂

Average Mass

546.339

Monoisotopic Mass

546.089550105

IUPAC Name

1-[(2R,4S,5R)-5-[({[({[(2R,3R,4S,5R,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,2-dihydropyrimidin-4-olate

Traditional Name

1-[(2R,4S,5R)-5-{[({[(2R,3R,4S,5R,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1

InChI Key

UIVJXHWSIFBBCY-FQLHZTMTSA-M

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1400190000-629ccbef77969751ebb9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0097-0381090000-37ff850190468cd49757	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9300000000-47b5012caf79b84af2b6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000m-9000040000-4032275cb4d3aee7308f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-9100010000-1233f33c129da68c6986	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fr-9100000000-be192b48c764816a4ce5	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for dTDP-thomosamine (MMDBc0032177)

MOL for #<Metabolite:0x00007fb78c73adc0>

3D MOL for #<Metabolite:0x00007fb78c73adc0>

3D SDF for #<Metabolite:0x00007fb78c73adc0>

3D-SDF for #<Metabolite:0x00007fb78c73adc0>

PDB for #<Metabolite:0x00007fb78c73adc0>

3D PDB for #<Metabolite:0x00007fb78c73adc0>

SMILES for #<Metabolite:0x00007fb78c73adc0>

INCHI for #<Metabolite:0x00007fb78c73adc0>

Structure for #<Metabolite:0x00007fb78c73adc0>

3D Structure for #<Metabolite:0x00007fb78c73adc0>