MiMeDB: Showing metabocard for dTDP-alpha-D-fucofuranose (MMDBc0055956)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:11:45 UTC

Update Date

2022-08-12 20:09:30 UTC

Metabolite ID

MMDBc0055956

Metabolite Identification

Common Name

dTDP-alpha-D-fucofuranose

Description

dTDP-alpha-D-fucofuranose(2-), also known as dTDP-a-D-fucofuranose or dTDP-alpha-D-fucf(2-), 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. Based on a literature review very few articles have been published on dTDP-alpha-D-fucofuranose(2-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222112D          

 43 45  0  0  1  0            999 V2000
   -0.6110   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0281    6.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2076    6.6980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9776    5.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3102    4.7610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7227    6.0306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427    5.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8720    7.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7622    4.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102    3.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7312    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    2.3375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4755    3.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    4.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    4.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977    6.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    4.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    4.1840    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5432    5.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    0.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1067    4.4311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751    4.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481    6.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    5.8293    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  0  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
 12 11  1  0  0  0  0
 13  7  1  6  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 15 12  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
  7 19  1  6  0  0  0
  8 20  1  1  0  0  0
 11 21  1  1  0  0  0
 12 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  9  1  0  0  0  0
 30 10  1  0  0  0  0
 31 13  1  0  0  0  0
 31 15  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  1  0  0  0
 13 42  1  1  0  0  0
 15 43  1  1  0  0  0
M  CHG  2  23  -1  25  -1
M  END


  Mrv1652306172222112D          

 43 45  0  0  1  0            999 V2000
   -0.6110   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0281    6.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2076    6.6980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9776    5.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3102    4.7610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7227    6.0306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427    5.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8720    7.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7622    4.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102    3.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7312    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    2.3375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4755    3.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    4.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    4.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977    6.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    4.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    4.1840    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5432    5.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    0.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1067    4.4311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751    4.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481    6.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    5.8293    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  0  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
 12 11  1  0  0  0  0
 13  7  1  6  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 15 12  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
  7 19  1  6  0  0  0
  8 20  1  1  0  0  0
 11 21  1  1  0  0  0
 12 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  9  1  0  0  0  0
 30 10  1  0  0  0  0
 31 13  1  0  0  0  0
 31 15  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  1  0  0  0
 13 42  1  1  0  0  0
 15 43  1  1  0  0  0
M  CHG  2  23  -1  25  -1
M  END
> <DATABASE_ID>
MMDBc0055956

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(O)[C@]1([H])O[C@]([H])(OP(O)(=O)OP([O-])(=O)OC[C@@]2([H])O[C@]([H])(C[C@]2([H])O)N2C=C(C)C([O-])=NC2=O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)11(21)13(31-15)7(2)19/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11-,12-,13+,15-/m1/s1

> <INCHI_KEY>
NPFKVELMLMVECN-LEBCEQFGSA-L

> <FORMULA>
C16H24N2O15P2

> <MOLECULAR_WEIGHT>
546.316

> <EXACT_MASS>
546.066289237

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.03298443634132

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-2.2860087553333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.176317630815586

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326038368055068

> <JCHEM_PKA_STRONGEST_BASIC>
-3.055708535384997

> <JCHEM_POLAR_SURFACE_AREA>
260.22999999999996

> <JCHEM_REFRACTIVITY>
117.50879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -1.141  -3.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.986  12.342   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.419  -0.748   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.179   3.846   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.514  -1.993   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.454  12.503   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.714   3.370   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.025   9.792   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.779   8.887   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.549  11.257   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.017  -1.832   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.533   9.792   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.739   0.820   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.644  -0.426   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -0.793   0.659   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0     -12.828  13.910   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.468   5.815   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -14.490   9.317   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -11.779   7.347   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.923  -3.078   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0       1.365   2.227   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.439   4.363   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0      -6.488   7.293   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -10.255   7.490   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -7.242   8.130   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.499   5.352   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.238   1.905   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -11.009  11.257   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.068   9.317   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.428   6.304   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0      -6.963   5.828   0.000  0.00  0.00           P+0
HETATM   35  P   UNK     0      -8.748   7.810   0.000  0.00  0.00           P+0
HETATM   36  H   UNK     0     -14.081  11.096   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.840   4.974   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.803   2.281   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.397   0.533   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0     -13.266   8.271   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0     -10.407   8.188   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0     -11.850  12.629   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -9.444  10.881   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   13   19   36                                             
CONECT    8    3    9   20   37                                             
CONECT    9    5    8   30   38                                             
CONECT   10    3   18   30   39                                             
CONECT   11   12   13   21   40                                             
CONECT   12   11   15   22   41                                             
CONECT   13    7   11   31   42                                             
CONECT   14    6   17   23                                                  
CONECT   15   12   31   32   43                                             
CONECT   16   17   18   24                                                  
CONECT   17   14   16                                                       
CONECT   18    4   10   16                                                  
CONECT   19    7                                                            
CONECT   20    8                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   14                                                            
CONECT   24   16                                                            
CONECT   25   34                                                            
CONECT   26   34                                                            
CONECT   27   35                                                            
CONECT   28   35                                                            
CONECT   29    5   34                                                       
CONECT   30    9   10                                                       
CONECT   31   13   15                                                       
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-alpha-D-Fucf(2-)	ChEBI
dTDP-alpha-D-Fucofuranose	ChEBI
dTDP-a-D-Fucf(2-)	Generator
dTDP-Α-D-fucf(2-)	Generator
dTDP-a-D-Fucofuranose	Generator
dTDP-Α-D-fucofuranose	Generator
dTDP-a-D-Fucofuranose(2-)	Generator
dTDP-Α-D-fucofuranose(2-)	Generator

Molecular Formula

C₁₆H₂₄N₂O₁₅P₂

Average Mass

546.316

Monoisotopic Mass

546.066289237

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@](C)(O)[C@]1([H])O[C@]([H])(OP(O)(=O)OP([O-])(=O)OC[C@@]2([H])O[C@]([H])(C[C@]2([H])O)N2C=C(C)C([O-])=NC2=O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)11(21)13(31-15)7(2)19/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11-,12-,13+,15-/m1/s1

InChI Key

NPFKVELMLMVECN-LEBCEQFGSA-L

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
Monosaccharide phosphate
Organic pyrophosphate
Pyrimidone
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Lactam
Urea
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Azacycle
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

nucleotide-sugar oxoanion (CHEBI:76275 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-2.3	ChemAxon
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	260.23 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	117.51 m³·mol⁻¹	ChemAxon
Polarizability	45.03 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

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool

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

30785825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72193682

PDB ID

Not Available

ChEBI ID

76275

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 dTDP-alpha-D-fucofuranose (MMDBc0055956)

MOL for #<Metabolite:0x00007fecf0cc13b8>

3D MOL for #<Metabolite:0x00007fecf0cc13b8>

3D SDF for #<Metabolite:0x00007fecf0cc13b8>

3D-SDF for #<Metabolite:0x00007fecf0cc13b8>

PDB for #<Metabolite:0x00007fecf0cc13b8>

3D PDB for #<Metabolite:0x00007fecf0cc13b8>

SMILES for #<Metabolite:0x00007fecf0cc13b8>

INCHI for #<Metabolite:0x00007fecf0cc13b8>

Structure for #<Metabolite:0x00007fecf0cc13b8>

3D Structure for #<Metabolite:0x00007fecf0cc13b8>