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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:27:39 UTC

Update Date

2021-09-24 10:27:39 UTC

HMDB ID

HMDB0304527

Secondary Accession Numbers

None

Metabolite Identification

Common Name

UDP-alpha-D-galactose

Description

Udp-alpha-d-galactose is a member of the class of compounds known as pyrimidine nucleotide sugars. Pyrimidine nucleotide sugars are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Udp-alpha-d-galactose is soluble (in water) and a moderately acidic compound (based on its pKa). Udp-alpha-d-galactose can be found in a number of food items such as hard wheat, sourdough, common pea, and mango, which makes udp-alpha-d-galactose a potential biomarker for the consumption of these food products.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533004171515232D          

 36 38  0  0  0  0            999 V2000
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.7770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  CHG  2   9  -1  13  -1
M  END

HMDB0304527
     RDKit          3D
UDP-alpha-D-galactose
 58 60  0  0  0  0  0  0  0  0999 V2000
   -9.3269   -2.6343    0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3303   -1.9645   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0966   -2.6337   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9773   -1.8950   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1096   -0.5587   -0.6710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705    0.1590   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -0.6541   -0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    0.2210    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -0.1149    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -0.6637   -0.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    0.5367   -0.9063 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4043    0.5952   -2.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    2.0576   -0.3796 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.7349    0.3630   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968    1.8703    0.4041 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6060    2.7931   -0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    2.5664    1.2290 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.5033    1.6605    1.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081    0.9665    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503   -0.3642    1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149   -1.1581    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588   -2.5698    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916   -2.5167    2.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -0.5024    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4180   -1.4043   -0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    0.6780   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3226    1.6110   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415    1.3022   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    0.8141   -1.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    1.2523    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987    0.7737    1.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881    1.5032   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574    2.3681   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876    0.0553   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3803    1.2726   -0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3975   -0.6634   -0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0593   -3.6692    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027   -2.3781   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877    0.1975   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    0.8205   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983    0.5960    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -1.0267    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    1.3656    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -1.1887   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -3.0427    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213   -3.2047    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6769   -3.2435    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -0.2189    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3769   -1.1771   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3389    0.2867   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910    1.7666   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.4086   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    0.8319   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    2.1872    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991   -0.1477    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6895    1.8990    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616    1.9439   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3001   -0.1284   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  8 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  5 34  1  0
 34 35  2  0
 34 36  1  0
 36  2  1  0
 32  6  1  0
 28 19  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 36 58  1  0
M  CHG  2  13  -1  17  -1
M  END


  Mrv1533004171515232D          

 36 38  0  0  0  0            999 V2000
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.7770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  CHG  2   9  -1  13  -1
M  END
> <DATABASE_ID>
HMDB0304527

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)N2C=CC(=O)NC2=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2

> <INCHI_KEY>
HSCJRCZFDFQWRP-UHFFFAOYSA-L

> <FORMULA>
C15H22N2O17P2

> <MOLECULAR_WEIGHT>
564.287

> <EXACT_MASS>
564.040468412

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.86154753595041

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxy}phosphonate

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-4.996608078666667

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.176325128018932

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326003066859688

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6484093801081894

> <JCHEM_POLAR_SURFACE_AREA>
297.2

> <JCHEM_REFRACTIVITY>
104.21240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304527
     RDKit          3D
UDP-alpha-D-galactose
 58 60  0  0  0  0  0  0  0  0999 V2000
   -9.3269   -2.6343    0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3303   -1.9645   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0966   -2.6337   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9773   -1.8950   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1096   -0.5587   -0.6710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705    0.1590   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -0.6541   -0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    0.2210    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -0.1149    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -0.6637   -0.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    0.5367   -0.9063 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4043    0.5952   -2.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    2.0576   -0.3796 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.7349    0.3630   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968    1.8703    0.4041 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6060    2.7931   -0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    2.5664    1.2290 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.5033    1.6605    1.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081    0.9665    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503   -0.3642    1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149   -1.1581    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588   -2.5698    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916   -2.5167    2.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -0.5024    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4180   -1.4043   -0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    0.6780   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3226    1.6110   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415    1.3022   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    0.8141   -1.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    1.2523    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987    0.7737    1.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881    1.5032   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574    2.3681   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876    0.0553   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3803    1.2726   -0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3975   -0.6634   -0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0593   -3.6692    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027   -2.3781   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877    0.1975   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    0.8205   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983    0.5960    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -1.0267    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    1.3656    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -1.1887   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -3.0427    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213   -3.2047    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6769   -3.2435    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -0.2189    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3769   -1.1771   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3389    0.2867   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910    1.7666   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.4086   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    0.8319   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    2.1872    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991   -0.1477    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6895    1.8990    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616    1.9439   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3001   -0.1284   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  8 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  5 34  1  0
 34 35  2  0
 34 36  1  0
 36  2  1  0
 32  6  1  0
 28 19  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 36 58  1  0
M  CHG  2  13  -1  17  -1
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0      -0.000  10.780   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      -1.334   3.850   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      -2.104   2.516   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.564   5.184   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       0.000   1.540   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      -1.540   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.580  -3.215   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.342  -5.926   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       3.009  -5.926   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.724  -9.663   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       3.288  -8.578   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.851  -7.494   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   16   22                                                  
CONECT   22   21                                                            
CONECT   23   18   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23   30                                                  
CONECT   30   29                                                            
CONECT   31    5   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    3   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0304527
HETATM    1  O1  UNL     1      -9.327  -2.634   0.263  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.330  -1.964  -0.040  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.097  -2.634  -0.042  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.977  -1.895  -0.367  1.00  0.00           C  
HETATM    5  N1  UNL     1      -6.110  -0.559  -0.671  1.00  0.00           N  
HETATM    6  C4  UNL     1      -4.871   0.159  -0.934  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.840  -0.654  -0.381  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.939   0.221   0.085  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.616  -0.115   0.591  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.861  -0.664  -0.508  1.00  0.00           O  
HETATM   11  P1  UNL     1       0.276   0.537  -0.906  1.00  0.00           P  
HETATM   12  O4  UNL     1       0.404   0.595  -2.423  1.00  0.00           O  
HETATM   13  O5  UNL     1      -0.366   2.058  -0.380  1.00  0.00           O1-
HETATM   14  O6  UNL     1       1.735   0.363  -0.187  1.00  0.00           O  
HETATM   15  P2  UNL     1       2.297   1.870   0.404  1.00  0.00           P  
HETATM   16  O7  UNL     1       2.606   2.793  -0.733  1.00  0.00           O  
HETATM   17  O8  UNL     1       0.978   2.566   1.229  1.00  0.00           O1-
HETATM   18  O9  UNL     1       3.503   1.661   1.514  1.00  0.00           O  
HETATM   19  C7  UNL     1       4.608   0.966   1.006  1.00  0.00           C  
HETATM   20  O10 UNL     1       4.450  -0.364   1.266  1.00  0.00           O  
HETATM   21  C8  UNL     1       5.215  -1.158   0.411  1.00  0.00           C  
HETATM   22  C9  UNL     1       5.359  -2.570   0.960  1.00  0.00           C  
HETATM   23  O11 UNL     1       5.992  -2.517   2.215  1.00  0.00           O  
HETATM   24  C10 UNL     1       6.578  -0.502   0.184  1.00  0.00           C  
HETATM   25  O12 UNL     1       7.418  -1.404  -0.409  1.00  0.00           O  
HETATM   26  C11 UNL     1       6.320   0.678  -0.705  1.00  0.00           C  
HETATM   27  O13 UNL     1       7.323   1.611  -0.611  1.00  0.00           O  
HETATM   28  C12 UNL     1       4.942   1.302  -0.415  1.00  0.00           C  
HETATM   29  O14 UNL     1       4.079   0.814  -1.366  1.00  0.00           O  
HETATM   30  C13 UNL     1      -3.740   1.252   0.827  1.00  0.00           C  
HETATM   31  O15 UNL     1      -4.399   0.774   1.917  1.00  0.00           O  
HETATM   32  C14 UNL     1      -4.788   1.503  -0.296  1.00  0.00           C  
HETATM   33  O16 UNL     1      -4.157   2.368  -1.184  1.00  0.00           O  
HETATM   34  C15 UNL     1      -7.288   0.055  -0.669  1.00  0.00           C  
HETATM   35  O17 UNL     1      -7.380   1.273  -0.954  1.00  0.00           O  
HETATM   36  N2  UNL     1      -8.397  -0.663  -0.346  1.00  0.00           N  
HETATM   37  H1  UNL     1      -7.059  -3.669   0.192  1.00  0.00           H  
HETATM   38  H2  UNL     1      -5.003  -2.378  -0.386  1.00  0.00           H  
HETATM   39  H3  UNL     1      -4.688   0.198  -2.049  1.00  0.00           H  
HETATM   40  H4  UNL     1      -2.690   0.820  -0.959  1.00  0.00           H  
HETATM   41  H5  UNL     1      -0.998   0.596   1.115  1.00  0.00           H  
HETATM   42  H6  UNL     1      -1.718  -1.027   1.273  1.00  0.00           H  
HETATM   43  H7  UNL     1       5.484   1.366   1.600  1.00  0.00           H  
HETATM   44  H8  UNL     1       4.704  -1.189  -0.568  1.00  0.00           H  
HETATM   45  H9  UNL     1       4.379  -3.043   1.132  1.00  0.00           H  
HETATM   46  H10 UNL     1       5.921  -3.205   0.252  1.00  0.00           H  
HETATM   47  H11 UNL     1       6.677  -3.243   2.223  1.00  0.00           H  
HETATM   48  H12 UNL     1       7.031  -0.219   1.161  1.00  0.00           H  
HETATM   49  H13 UNL     1       8.377  -1.177  -0.222  1.00  0.00           H  
HETATM   50  H14 UNL     1       6.339   0.287  -1.766  1.00  0.00           H  
HETATM   51  H15 UNL     1       7.791   1.767  -1.478  1.00  0.00           H  
HETATM   52  H16 UNL     1       5.087   2.409  -0.485  1.00  0.00           H  
HETATM   53  H17 UNL     1       4.502   0.832  -2.286  1.00  0.00           H  
HETATM   54  H18 UNL     1      -3.184   2.187   1.004  1.00  0.00           H  
HETATM   55  H19 UNL     1      -4.699  -0.148   1.740  1.00  0.00           H  
HETATM   56  H20 UNL     1      -5.689   1.899   0.177  1.00  0.00           H  
HETATM   57  H21 UNL     1      -3.862   1.944  -2.017  1.00  0.00           H  
HETATM   58  H22 UNL     1      -9.300  -0.128  -0.344  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   36
CONECT    3    4    4   37
CONECT    4    5   38
CONECT    5    6   34
CONECT    6    7   32   39
CONECT    7    8
CONECT    8    9   30   40
CONECT    9   10   41   42
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   18   19
CONECT   19   20   28   43
CONECT   20   21
CONECT   21   22   24   44
CONECT   22   23   45   46
CONECT   23   47
CONECT   24   25   26   48
CONECT   25   49
CONECT   26   27   28   50
CONECT   27   51
CONECT   28   29   52
CONECT   29   53
CONECT   30   31   32   54
CONECT   31   55
CONECT   32   33   56
CONECT   33   57
CONECT   34   35   35   36
CONECT   36   58
END

HMDB0304527
     RDKit          3D
UDP-alpha-D-galactose
 58 60  0  0  0  0  0  0  0  0999 V2000
   -9.3269   -2.6343    0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3303   -1.9645   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0966   -2.6337   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9773   -1.8950   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1096   -0.5587   -0.6710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705    0.1590   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -0.6541   -0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    0.2210    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -0.1149    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -0.6637   -0.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    0.5367   -0.9063 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4043    0.5952   -2.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    2.0576   -0.3796 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.7349    0.3630   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968    1.8703    0.4041 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6060    2.7931   -0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    2.5664    1.2290 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.5033    1.6605    1.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081    0.9665    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503   -0.3642    1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149   -1.1581    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588   -2.5698    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916   -2.5167    2.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -0.5024    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4180   -1.4043   -0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    0.6780   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3226    1.6110   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415    1.3022   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    0.8141   -1.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    1.2523    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987    0.7737    1.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881    1.5032   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574    2.3681   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876    0.0553   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3803    1.2726   -0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3975   -0.6634   -0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0593   -3.6692    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027   -2.3781   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877    0.1975   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    0.8205   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983    0.5960    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -1.0267    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    1.3656    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -1.1887   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -3.0427    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213   -3.2047    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6769   -3.2435    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -0.2189    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3769   -1.1771   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3389    0.2867   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910    1.7666   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.4086   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    0.8319   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    2.1872    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991   -0.1477    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6895    1.8990    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616    1.9439   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3001   -0.1284   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  8 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  5 34  1  0
 34 35  2  0
 34 36  1  0
 36  2  1  0
 32  6  1  0
 28 19  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 36 58  1  0
M  CHG  2  13  -1  17  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[3,4-Dihydroxy-5-({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl phosphonato]oxy}methyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-olic acid	Generator

Chemical Formula

C₁₅H₂₂N₂O₁₇P₂

Average Molecular Weight

564.287

Monoisotopic Molecular Weight

564.040468412

IUPAC Name

[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxy}phosphonate

Traditional Name

[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxyphosphonate

CAS Registry Number

Not Available

SMILES

OCC1OC(OP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)N2C=CC(=O)NC2=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2

InChI Key

HSCJRCZFDFQWRP-UHFFFAOYSA-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 ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Pyrimidone
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Lactam
Urea
Secondary alcohol
Polyol
Oxacycle
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organic nitrogen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a UDP-sugar (UDP-GALACTOSE )
a β-D-galactoside (UDP-GALACTOSE )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.6	ALOGPS
logP	-5	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	297.2 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	104.21 m³·mol⁻¹	ChemAxon
Polarizability	45.86 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	213.624	32859911
AllCCS	[M+H-H2O]+	212.05	32859911
AllCCS	[M+Na]+	215.453	32859911
AllCCS	[M+NH4]+	215.049	32859911
AllCCS	[M-H]-	204.21	32859911
AllCCS	[M+Na-2H]-	204.64	32859911
AllCCS	[M+HCOO]-	205.265	32859911
DeepCCS	[M+H]+	193.571	30932474
DeepCCS	[M-H]-	191.176	30932474
DeepCCS	[M-2H]-	224.273	30932474
DeepCCS	[M+Na]+	199.484	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031242

KNApSAcK ID

Not Available

Chemspider ID

3718490

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4523445

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for UDP-alpha-D-galactose (HMDB0304527)

MOL for HMDB0304527 (UDP-alpha-D-galactose)

3D MOL for HMDB0304527 (UDP-alpha-D-galactose)

3D SDF for HMDB0304527 (UDP-alpha-D-galactose)

3D-SDF for HMDB0304527 (UDP-alpha-D-galactose)

PDB for HMDB0304527 (UDP-alpha-D-galactose)

3D PDB for HMDB0304527 (UDP-alpha-D-galactose)

SMILES for HMDB0304527 (UDP-alpha-D-galactose)

INCHI for HMDB0304527 (UDP-alpha-D-galactose)

Structure for HMDB0304527 (UDP-alpha-D-galactose)

3D Structure for HMDB0304527 (UDP-alpha-D-galactose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices