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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:28:04 UTC

Update Date

2021-09-24 10:28:04 UTC

HMDB ID

HMDB0304528

Secondary Accession Numbers

None

Metabolite Identification

Common Name

UDP-alpha-D-sulfoquinovopyranose

Description

Udp-alpha-d-sulfoquinovopyranose 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-sulfoquinovopyranose is soluble (in water) and an extremely strong acidic compound (based on its pKa). Udp-alpha-d-sulfoquinovopyranose can be found in a number of food items such as garland chrysanthemum, sesbania flower, feijoa, and sunburst squash (pattypan squash), which makes udp-alpha-d-sulfoquinovopyranose a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533005141521482D          

 39 41  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    5.7750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.7770    0.0000 O   0  5  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    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
    1.6119   -3.1745    0.0000 O   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
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    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  2  0  0  0  0
  3  5  1  0  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 22  1  0  0  0  0
  7 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 32 38  1  0  0  0  0
M  CHG  3   5  -1  17  -1  24  -1
M  END

HMDB0304528
     RDKit          3D
UDP-alpha-D-sulfoquinovopyranose
 60 62  0  0  0  0  0  0  0  0999 V2000
    8.0159    2.7905   -0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3613    1.7184   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775    1.8059   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820    0.6287   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -0.5478   -0.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -1.8139   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -1.5910   -1.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145   -2.2606   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -1.7267   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -0.4001   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    0.1100   -0.4266 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9334   -1.0405   -0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905    1.2826   -1.6380 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5782    0.7436    1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    2.1625    0.8095 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1005    2.8771   -0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    3.1867    2.1193 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1256    1.8109    0.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571    1.3642   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    0.1135   -0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5367    0.1020    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8491   -1.2615    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739   -2.4819   -0.4728 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0287   -2.4101   -0.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452   -2.2394   -1.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832   -4.0268    0.0799 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.9140    1.2050    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    1.1016    2.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745    2.5255    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8739    3.0937    0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226    2.3870   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    3.6062   -0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576   -2.0556    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -2.9828    1.8731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -2.2967    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -1.6156    1.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584   -0.6246   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8106   -1.7395   -0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9439    0.5280   -0.7675 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283    2.7746   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    0.6500   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.5495   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559   -3.3424   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -2.3075    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -1.8665   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    1.3270   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2017    0.2340   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163   -1.3136    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853   -1.4367    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9885    1.0928    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429    1.9470    2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821    3.2318    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4225    2.3497   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269    2.0830   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575    3.9456   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -1.0077    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -2.8246    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921   -3.4035    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956   -2.1100    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9718    0.4981   -0.8901 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
 23 24  2  0
 23 25  2  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  8 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  5 37  1  0
 37 38  2  0
 37 39  1  0
 39  2  1  0
 35  6  1  0
 31 19  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
 39 60  1  0
M  CHG  3  13  -1  17  -1  26  -1
M  END


  Mrv1533005141521482D          

 39 41  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    5.7750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.7770    0.0000 O   0  5  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    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
    1.6119   -3.1745    0.0000 O   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
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    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  2  0  0  0  0
  3  5  1  0  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 22  1  0  0  0  0
  7 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 32 38  1  0  0  0  0
M  CHG  3   5  -1  17  -1  24  -1
M  END
> <DATABASE_ID>
HMDB0304528

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC1COP([O-])(=O)OP([O-])(=O)OC1OC(CS([O-])(=O)=O)C(O)C(O)C1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-3

> <INCHI_KEY>
FQANCGQCBCUSMI-UHFFFAOYSA-K

> <FORMULA>
C15H21N2O19P2S

> <MOLECULAR_WEIGHT>
627.34

> <EXACT_MASS>
626.995092374

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.11805478315879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-3,4,5-trihydroxyoxan-2-yl)methanesulfonate

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-5.286215361333333

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.733025047403769

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2682042108903646

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664543362841415

> <JCHEM_POLAR_SURFACE_AREA>
334.16999999999996

> <JCHEM_REFRACTIVITY>
111.48469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[({[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304528
     RDKit          3D
UDP-alpha-D-sulfoquinovopyranose
 60 62  0  0  0  0  0  0  0  0999 V2000
    8.0159    2.7905   -0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3613    1.7184   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775    1.8059   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820    0.6287   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -0.5478   -0.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -1.8139   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -1.5910   -1.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145   -2.2606   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -1.7267   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -0.4001   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    0.1100   -0.4266 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9334   -1.0405   -0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905    1.2826   -1.6380 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5782    0.7436    1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    2.1625    0.8095 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1005    2.8771   -0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    3.1867    2.1193 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1256    1.8109    0.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571    1.3642   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    0.1135   -0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5367    0.1020    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8491   -1.2615    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739   -2.4819   -0.4728 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0287   -2.4101   -0.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452   -2.2394   -1.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832   -4.0268    0.0799 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.9140    1.2050    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    1.1016    2.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745    2.5255    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8739    3.0937    0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226    2.3870   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    3.6062   -0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576   -2.0556    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -2.9828    1.8731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -2.2967    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -1.6156    1.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584   -0.6246   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8106   -1.7395   -0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9439    0.5280   -0.7675 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283    2.7746   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    0.6500   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.5495   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559   -3.3424   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -2.3075    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -1.8665   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    1.3270   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2017    0.2340   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163   -1.3136    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853   -1.4367    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9885    1.0928    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429    1.9470    2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821    3.2318    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4225    2.3497   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269    2.0830   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575    3.9456   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -1.0077    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -2.8246    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921   -3.4035    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956   -2.1100    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9718    0.4981   -0.8901 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
 23 24  2  0
 23 25  2  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  8 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  5 37  1  0
 37 38  2  0
 37 39  1  0
 39  2  1  0
 35  6  1  0
 31 19  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
 39 60  1  0
M  CHG  3  13  -1  17  -1  26  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0       2.667   1.540   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0       1.127   1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.207   1.540   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       4.001   3.850   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0       4.771   2.516   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       2.667  10.780   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       2.667  12.320   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.127  10.780   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.207  10.780   0.000  0.00  0.00           O-1
HETATM   18  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.231   5.184   0.000  0.00  0.00           O-1
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.044  -2.739   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.009  -5.926   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      -0.342  -5.926   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.057  -9.663   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      -2.778  -7.011   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.499  -4.358   0.000  0.00  0.00           O+0
CONECT    1    2   25                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8    9   24                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   12   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   10                                                  
CONECT   23   22                                                            
CONECT   24    7                                                            
CONECT   25    1   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30   25                                                       
CONECT   32   30   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   32                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

COMPND    HMDB0304528
HETATM    1  O1  UNL     1       8.016   2.790  -0.532  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.361   1.718  -0.571  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.977   1.806  -0.401  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.282   0.629  -0.448  1.00  0.00           C  
HETATM    5  N1  UNL     1       5.907  -0.548  -0.647  1.00  0.00           N  
HETATM    6  C4  UNL     1       5.184  -1.814  -0.700  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.928  -1.591  -1.196  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.015  -2.261  -0.420  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.623  -1.727  -0.575  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.551  -0.400  -0.217  1.00  0.00           O  
HETATM   11  P1  UNL     1      -0.061   0.110  -0.427  1.00  0.00           P  
HETATM   12  O4  UNL     1      -0.933  -1.041  -0.875  1.00  0.00           O  
HETATM   13  O5  UNL     1      -0.091   1.283  -1.638  1.00  0.00           O1-
HETATM   14  O6  UNL     1      -0.578   0.744   1.041  1.00  0.00           O  
HETATM   15  P2  UNL     1      -1.490   2.163   0.809  1.00  0.00           P  
HETATM   16  O7  UNL     1      -1.101   2.877  -0.443  1.00  0.00           O  
HETATM   17  O8  UNL     1      -1.117   3.187   2.119  1.00  0.00           O1-
HETATM   18  O9  UNL     1      -3.126   1.811   0.903  1.00  0.00           O  
HETATM   19  C7  UNL     1      -3.657   1.364  -0.300  1.00  0.00           C  
HETATM   20  O10 UNL     1      -4.203   0.114  -0.147  1.00  0.00           O  
HETATM   21  C8  UNL     1      -5.537   0.102   0.184  1.00  0.00           C  
HETATM   22  C9  UNL     1      -5.849  -1.262   0.779  1.00  0.00           C  
HETATM   23  S1  UNL     1      -5.474  -2.482  -0.473  1.00  0.00           S  
HETATM   24  O11 UNL     1      -4.029  -2.410  -0.868  1.00  0.00           O  
HETATM   25  O12 UNL     1      -6.345  -2.239  -1.668  1.00  0.00           O  
HETATM   26  O13 UNL     1      -5.783  -4.027   0.080  1.00  0.00           O1-
HETATM   27  C10 UNL     1      -5.914   1.205   1.144  1.00  0.00           C  
HETATM   28  O14 UNL     1      -5.214   1.102   2.346  1.00  0.00           O  
HETATM   29  C11 UNL     1      -5.675   2.525   0.451  1.00  0.00           C  
HETATM   30  O15 UNL     1      -6.874   3.094   0.029  1.00  0.00           O  
HETATM   31  C12 UNL     1      -4.723   2.387  -0.714  1.00  0.00           C  
HETATM   32  O16 UNL     1      -4.089   3.606  -0.887  1.00  0.00           O  
HETATM   33  C13 UNL     1       3.558  -2.056   0.977  1.00  0.00           C  
HETATM   34  O17 UNL     1       3.041  -2.983   1.873  1.00  0.00           O  
HETATM   35  C14 UNL     1       5.051  -2.297   0.723  1.00  0.00           C  
HETATM   36  O18 UNL     1       5.845  -1.616   1.615  1.00  0.00           O  
HETATM   37  C15 UNL     1       7.258  -0.625  -0.812  1.00  0.00           C  
HETATM   38  O19 UNL     1       7.811  -1.739  -0.997  1.00  0.00           O  
HETATM   39  N2  UNL     1       7.944   0.528  -0.767  1.00  0.00           N  
HETATM   40  H1  UNL     1       5.528   2.775  -0.245  1.00  0.00           H  
HETATM   41  H2  UNL     1       4.192   0.650  -0.319  1.00  0.00           H  
HETATM   42  H3  UNL     1       5.733  -2.550  -1.326  1.00  0.00           H  
HETATM   43  H4  UNL     1       3.056  -3.342  -0.625  1.00  0.00           H  
HETATM   44  H5  UNL     1       0.915  -2.308   0.028  1.00  0.00           H  
HETATM   45  H6  UNL     1       1.330  -1.866  -1.637  1.00  0.00           H  
HETATM   46  H7  UNL     1      -2.884   1.327  -1.098  1.00  0.00           H  
HETATM   47  H8  UNL     1      -6.202   0.234  -0.712  1.00  0.00           H  
HETATM   48  H9  UNL     1      -6.916  -1.314   1.008  1.00  0.00           H  
HETATM   49  H10 UNL     1      -5.285  -1.437   1.698  1.00  0.00           H  
HETATM   50  H11 UNL     1      -6.988   1.093   1.378  1.00  0.00           H  
HETATM   51  H12 UNL     1      -5.143   1.947   2.827  1.00  0.00           H  
HETATM   52  H13 UNL     1      -5.182   3.232   1.181  1.00  0.00           H  
HETATM   53  H14 UNL     1      -7.422   2.350  -0.326  1.00  0.00           H  
HETATM   54  H15 UNL     1      -5.227   2.083  -1.639  1.00  0.00           H  
HETATM   55  H16 UNL     1      -3.757   3.946  -0.018  1.00  0.00           H  
HETATM   56  H17 UNL     1       3.372  -1.008   1.278  1.00  0.00           H  
HETATM   57  H18 UNL     1       3.529  -2.825   2.736  1.00  0.00           H  
HETATM   58  H19 UNL     1       5.192  -3.403   0.749  1.00  0.00           H  
HETATM   59  H20 UNL     1       6.696  -2.110   1.722  1.00  0.00           H  
HETATM   60  H21 UNL     1       8.972   0.498  -0.890  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   39
CONECT    3    4    4   40
CONECT    4    5   41
CONECT    5    6   37
CONECT    6    7   35   42
CONECT    7    8
CONECT    8    9   33   43
CONECT    9   10   44   45
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   18   19
CONECT   19   20   31   46
CONECT   20   21
CONECT   21   22   27   47
CONECT   22   23   48   49
CONECT   23   24   24   25   25
CONECT   23   26
CONECT   27   28   29   50
CONECT   28   51
CONECT   29   30   31   52
CONECT   30   53
CONECT   31   32   54
CONECT   32   55
CONECT   33   34   35   56
CONECT   34   57
CONECT   35   36   58
CONECT   36   59
CONECT   37   38   38   39
CONECT   39   60
END

HMDB0304528
     RDKit          3D
UDP-alpha-D-sulfoquinovopyranose
 60 62  0  0  0  0  0  0  0  0999 V2000
    8.0159    2.7905   -0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3613    1.7184   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775    1.8059   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820    0.6287   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -0.5478   -0.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -1.8139   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -1.5910   -1.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145   -2.2606   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -1.7267   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -0.4001   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    0.1100   -0.4266 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9334   -1.0405   -0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905    1.2826   -1.6380 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5782    0.7436    1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    2.1625    0.8095 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1005    2.8771   -0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    3.1867    2.1193 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1256    1.8109    0.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571    1.3642   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    0.1135   -0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5367    0.1020    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8491   -1.2615    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739   -2.4819   -0.4728 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0287   -2.4101   -0.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452   -2.2394   -1.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832   -4.0268    0.0799 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.9140    1.2050    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    1.1016    2.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745    2.5255    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8739    3.0937    0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226    2.3870   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    3.6062   -0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576   -2.0556    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -2.9828    1.8731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -2.2967    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -1.6156    1.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584   -0.6246   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8106   -1.7395   -0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9439    0.5280   -0.7675 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283    2.7746   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    0.6500   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.5495   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559   -3.3424   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -2.3075    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -1.8665   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    1.3270   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2017    0.2340   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163   -1.3136    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853   -1.4367    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9885    1.0928    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429    1.9470    2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821    3.2318    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4225    2.3497   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269    2.0830   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575    3.9456   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -1.0077    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -2.8246    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921   -3.4035    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956   -2.1100    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9718    0.4981   -0.8901 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
 23 24  2  0
 23 25  2  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  8 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  5 37  1  0
 37 38  2  0
 37 39  1  0
 39  2  1  0
 35  6  1  0
 31 19  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
 39 60  1  0
M  CHG  3  13  -1  17  -1  26  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3,4-Dihydroxy-5-{[({[3,4,5-trihydroxy-6-(sulfomethyl)oxan-2-yl phosphonato]oxy}phosphinato)oxy]methyl}oxolan-2-yl)-2-oxo-1,2-dihydropyrimidin-4-olic acid	Generator
1-(3,4-Dihydroxy-5-{[({[3,4,5-trihydroxy-6-(sulphomethyl)oxan-2-yl phosphonato]oxy}phosphinato)oxy]methyl}oxolan-2-yl)-2-oxo-1,2-dihydropyrimidin-4-olate	Generator
1-(3,4-Dihydroxy-5-{[({[3,4,5-trihydroxy-6-(sulphomethyl)oxan-2-yl phosphonato]oxy}phosphinato)oxy]methyl}oxolan-2-yl)-2-oxo-1,2-dihydropyrimidin-4-olic acid	Generator
UDP-Α-D-sulphoquinovopyranose	Generator

Chemical Formula

C₁₅H₂₁N₂O₁₉P₂S

Average Molecular Weight

627.34

Monoisotopic Molecular Weight

626.995092374

IUPAC Name

(6-{[({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-3,4,5-trihydroxyoxan-2-yl)methanesulfonate

Traditional Name

{6-[({[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonate

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC1COP([O-])(=O)OP([O-])(=O)OC1OC(CS([O-])(=O)=O)C(O)C(O)C1O)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-3

InChI Key

FQANCGQCBCUSMI-UHFFFAOYSA-K

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a UDP-sugar (UDP-SULFOQUINOVOSE )

Ontology

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	-0.87	ALOGPS
logP	-5.3	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	334.17 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	111.48 m³·mol⁻¹	ChemAxon
Polarizability	48.12 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]+	219.788	32859911
AllCCS	[M+H-H2O]+	218.57	32859911
AllCCS	[M+Na]+	221.183	32859911
AllCCS	[M+NH4]+	220.877	32859911
AllCCS	[M-H]-	206.284	32859911
AllCCS	[M+Na-2H]-	206.821	32859911
AllCCS	[M+HCOO]-	207.563	32859911
DeepCCS	[M+H]+	211.278	30932474
DeepCCS	[M-H]-	209.383	30932474
DeepCCS	[M-2H]-	242.624	30932474
DeepCCS	[M+Na]+	216.911	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

FDB031243

KNApSAcK ID

Not Available

Chemspider ID

24785030

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-sulfoquinovopyranose (HMDB0304528)

MOL for HMDB0304528 (UDP-alpha-D-sulfoquinovopyranose)

3D MOL for HMDB0304528 (UDP-alpha-D-sulfoquinovopyranose)

3D SDF for HMDB0304528 (UDP-alpha-D-sulfoquinovopyranose)

3D-SDF for HMDB0304528 (UDP-alpha-D-sulfoquinovopyranose)

PDB for HMDB0304528 (UDP-alpha-D-sulfoquinovopyranose)

3D PDB for HMDB0304528 (UDP-alpha-D-sulfoquinovopyranose)

SMILES for HMDB0304528 (UDP-alpha-D-sulfoquinovopyranose)

INCHI for HMDB0304528 (UDP-alpha-D-sulfoquinovopyranose)

Structure for HMDB0304528 (UDP-alpha-D-sulfoquinovopyranose)

3D Structure for HMDB0304528 (UDP-alpha-D-sulfoquinovopyranose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices