
 UDP-N-acetylglucosamine

 66 68  0  0  0  0  0  0  0  0999 V2000
    2.0281    2.2083   -1.6350 C   0  0  0  0  0
    3.2469    1.5642   -1.0345 C   0  0  0  0  0
    3.1914    0.5618   -0.3325 O   0  0  0  0  0
    4.4381    2.1515   -1.4028 N   0  0  0  0  0
    5.7047    1.6552   -0.8417 C   0  0  0  0  0
    6.9104    2.1218   -1.6649 C   0  0  0  0  0
    7.1532    3.6263   -1.5158 C   0  0  0  0  0
    7.0752    4.1205   -0.0546 C   0  0  0  0  0
    6.0254    3.5009    0.7027 O   0  0  0  0  0
    5.9406    2.0663    0.6290 C   0  0  0  0  0
    7.0967    1.4520    1.1737 O   0  0  0  0  0
    7.0121   -0.1110    1.5111 P   0  0  0  0  0
    5.7385   -0.5658    2.1400 O   0  0  0  0  0
    7.1957   -0.8157    0.0831 O   0  0  0  0  0
    8.3156   -0.5441    2.2840 O   0  0  0  0  0
    9.8213   -0.1425    2.0199 P   0  0  0  0  0
   10.1225    1.3166    2.0599 O   0  0  0  0  0
   10.5361   -1.0062    3.1676 O   0  0  0  0  0
   10.2523   -0.9214    0.6758 O   0  0  0  0  0
   11.4609   -0.5326    0.0060 C   0  0  0  0  0
   12.6743   -1.0980    0.7355 C   0  0  0  0  0
   14.0329   -0.9720    0.0409 C   0  0  0  0  0
   14.9867   -1.0564    1.2330 C   0  0  0  0  0
   14.1886   -0.2672    2.2982 C   0  0  0  0  0
   12.8024   -0.3959    1.9813 O   0  0  0  0  0
   14.3610   -0.6041    3.7105 N   0  0  0  0  0
   14.7416    0.3982    4.5866 C   0  0  0  0  0
   14.8005    0.2079    5.9053 C   0  0  0  0  0
   14.4421   -1.1090    6.4486 C   0  0  0  0  0
   14.4959   -1.3351    7.6519 O   0  0  0  0  0
   14.0546   -2.0400    5.5322 N   0  0  0  0  0
   13.9654   -1.8533    4.1768 C   0  0  0  0  0
   13.5700   -2.7678    3.4540 O   0  0  0  0  0
   15.2575   -2.4291    1.5166 O   0  0  0  0  0
   14.1695    0.2854   -0.6191 O   0  0  0  0  0
    8.4133    4.1268    0.7017 C   0  0  0  0  0
    9.3436    5.0275    0.1013 O   0  0  0  0  0
    8.3977    3.9617   -2.1475 O   0  0  0  0  0
    6.7414    1.8394   -3.0671 O   0  0  0  0  0
    2.1760    3.2827   -1.7736 H   0  0  0  0  0
    1.1730    2.0623   -0.9695 H   0  0  0  0  0
    1.8217    1.7426   -2.6026 H   0  0  0  0  0
    4.3970    3.1050   -1.7452 H   0  0  0  0  0
    5.6366    0.5681   -0.9264 H   0  0  0  0  0
    7.8108    1.5757   -1.3575 H   0  0  0  0  0
    6.3817    4.1526   -2.0919 H   0  0  0  0  0
    6.7891    5.1792   -0.1239 H   0  0  0  0  0
    5.0770    1.7946    1.2446 H   0  0  0  0  0
    6.6291   -1.6124    0.0378 H   0  0  0  0  0
   10.4801   -1.9635    3.0101 H   0  0  0  0  0
   11.4946    0.5593   -0.0628 H   0  0  0  0  0
   11.4088   -0.9386   -1.0092 H   0  0  0  0  0
   12.4850   -2.1484    0.9900 H   0  0  0  0  0
   14.1758   -1.7685   -0.6963 H   0  0  0  0  0
   15.9500   -0.5720    1.0465 H   0  0  0  0  0
   14.4143    0.7976    2.1536 H   0  0  0  0  0
   14.9755    1.3721    4.1657 H   0  0  0  0  0
   15.0820    0.9829    6.6057 H   0  0  0  0  0
   13.7795   -2.9413    5.8894 H   0  0  0  0  0
   14.5280   -2.7825    2.0718 H   0  0  0  0  0
   15.0229    0.2787   -1.0914 H   0  0  0  0  0
    8.8678    3.1368    0.7273 H   0  0  0  0  0
    8.2563    4.4461    1.7373 H   0  0  0  0  0
    9.3983    4.7633   -0.8423 H   0  0  0  0  0
    8.4013    3.4645   -2.9920 H   0  0  0  0  0
    5.8947    1.3644   -3.1707 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 25  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 35  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 34  1  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 56  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 32 33  2  0  0  0
 34 60  1  0  0  0
 35 61  1  0  0  0
 36 37  1  0  0  0
 36 62  1  0  0  0
 36 63  1  0  0  0
 37 64  1  0  0  0
 38 65  1  0  0  0
 39 66  1  0  0  0
M  END

>  <Chemical Name>
UDP-N-acetylglucosamine

>  <PubChem CID>
445675

>  <Formula>
C17H27N3O17P2

>  <Molecular Weight>
607.355000

>  <IUPAC Name>
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

>  <XlogP>
-6.6

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O

>  <Isomeric SMILES>
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O

>  <InChI Std. ID>
InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1

>  <InChI Key>
LFTYTUAZOPRMMI-CFRASDGPSA-N

