Showing metabocard for UDP-N-acetyl-alpha-D-glucosamine 3'-phosphate (MMDBc0056356)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:23:37 UTC
Update Date2022-08-12 20:09:41 UTC
Metabolite IDMMDBc0056356
Metabolite Identification
Common NameUDP-N-acetyl-alpha-D-glucosamine 3'-phosphate
DescriptionUNAG-3P 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 UNAG-3P.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb32945998>


  Mrv1652306172222232D          

 52 54  0  0  1  0            999 V2000
    1.0523   11.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    3.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    9.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   11.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    9.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7615    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2962    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   10.9413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4608   10.6442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0964    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8477   11.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414    5.9090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8916   10.1343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1468    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   11.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318    4.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    5.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308    8.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   10.4314    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7811    3.2393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   10.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    6.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    6.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931   13.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9582   13.1683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8541   11.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    7.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    8.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    8.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    9.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    7.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    9.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   12.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    9.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    8.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   12.5552    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    8.0105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    9.0724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   10.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    7.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   11.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    7.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323   11.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    6.1103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   10.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    5.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   10.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  4  0  0  0
  7  4  1  1  0  0  0
  8  5  1  1  0  0  0
  9  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 18  6  2  0  0  0  0
 10 18  1  6  0  0  0
 19  9  2  0  0  0  0
 19 17  1  0  0  0  0
 20  3  1  0  0  0  0
 15 20  1  1  0  0  0
 20 17  1  0  0  0  0
 21  4  1  0  0  0  0
 22  6  1  0  0  0  0
 23  9  1  0  0  0  0
 11 24  1  6  0  0  0
 12 25  1  6  0  0  0
 13 26  1  6  0  0  0
 27 17  2  0  0  0  0
 35  5  1  0  0  0  0
 36  8  1  0  0  0  0
 36 15  1  0  0  0  0
 37  7  1  0  0  0  0
 37 16  1  0  0  0  0
 14 38  1  6  0  0  0
 16 39  1  6  0  0  0
 41 28  1  0  0  0  0
 41 29  1  0  0  0  0
 41 30  2  0  0  0  0
 41 38  1  0  0  0  0
 42 31  1  0  0  0  0
 42 32  2  0  0  0  0
 42 35  1  0  0  0  0
 42 40  1  0  0  0  0
 43 33  1  0  0  0  0
 43 34  2  0  0  0  0
 43 39  1  0  0  0  0
 43 40  1  0  0  0  0
  7 44  1  6  0  0  0
  8 45  1  6  0  0  0
 10 46  1  1  0  0  0
 11 47  1  1  0  0  0
 12 48  1  1  0  0  0
 13 49  1  1  0  0  0
 14 50  1  6  0  0  0
 15 51  1  6  0  0  0
 16 52  1  1  0  0  0
M  CHG  4  22  -1  23  -1  28  -1  29  -1
M  END
Download

3D MOL for #<Metabolite:0x00007fdb32945998>

Download
3D SDF for #<Metabolite:0x00007fdb32945998>

  Mrv1652306172222232D          

 52 54  0  0  1  0            999 V2000
    1.0523   11.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    3.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    9.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   11.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    9.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7615    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2962    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   10.9413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4608   10.6442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0964    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8477   11.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414    5.9090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8916   10.1343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1468    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   11.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318    4.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    5.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308    8.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   10.4314    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7811    3.2393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   10.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    6.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    6.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931   13.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9582   13.1683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8541   11.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    7.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    8.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    8.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    9.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    7.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    9.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   12.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    9.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    8.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   12.5552    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    8.0105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    9.0724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   10.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    7.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   11.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    7.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323   11.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    6.1103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   10.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    5.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   10.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  4  0  0  0
  7  4  1  1  0  0  0
  8  5  1  1  0  0  0
  9  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 18  6  2  0  0  0  0
 10 18  1  6  0  0  0
 19  9  2  0  0  0  0
 19 17  1  0  0  0  0
 20  3  1  0  0  0  0
 15 20  1  1  0  0  0
 20 17  1  0  0  0  0
 21  4  1  0  0  0  0
 22  6  1  0  0  0  0
 23  9  1  0  0  0  0
 11 24  1  6  0  0  0
 12 25  1  6  0  0  0
 13 26  1  6  0  0  0
 27 17  2  0  0  0  0
 35  5  1  0  0  0  0
 36  8  1  0  0  0  0
 36 15  1  0  0  0  0
 37  7  1  0  0  0  0
 37 16  1  0  0  0  0
 14 38  1  6  0  0  0
 16 39  1  6  0  0  0
 41 28  1  0  0  0  0
 41 29  1  0  0  0  0
 41 30  2  0  0  0  0
 41 38  1  0  0  0  0
 42 31  1  0  0  0  0
 42 32  2  0  0  0  0
 42 35  1  0  0  0  0
 42 40  1  0  0  0  0
 43 33  1  0  0  0  0
 43 34  2  0  0  0  0
 43 39  1  0  0  0  0
 43 40  1  0  0  0  0
  7 44  1  6  0  0  0
  8 45  1  6  0  0  0
 10 46  1  1  0  0  0
 11 47  1  1  0  0  0
 12 48  1  1  0  0  0
 13 49  1  1  0  0  0
 14 50  1  6  0  0  0
 15 51  1  6  0  0  0
 16 52  1  1  0  0  0
M  CHG  4  22  -1  23  -1  28  -1  29  -1
M  END
> <DATABASE_ID>
MMDBc0056356

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(OP([O-])([O-])=O)[C@@]2([H])N=C(C)[O-])O[C@@]([H])(N2C=CC([O-])=NC2=O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/p-4/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1

> <INCHI_KEY>
OGVYJNPFVHQJJS-CFRASDGPSA-J

> <FORMULA>
C17H24N3O20P3

> <MOLECULAR_WEIGHT>
683.303

> <EXACT_MASS>
683.018795498

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.732847703099175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5R,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-(phosphonooxy)oxan-3-yl]ethanecarboximidate

> <JCHEM_LOGP>
-4.2211043723333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8011042600333367

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9030884395431586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7876830232390626

> <JCHEM_POLAR_SURFACE_AREA>
365.2400000000001

> <JCHEM_REFRACTIVITY>
148.13059999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5R,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-(phosphonooxy)oxan-3-yl]ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb32945998>
Download
PDB for #<Metabolite:0x00007fdb32945998>
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       1.964  22.009   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.621   7.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.716   8.377   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.151  17.332   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.043  12.971   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.109  20.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.007  18.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.421  12.495   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.153   7.293   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.718  20.424   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  13.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.327  19.869   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.913  12.495   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.182  20.900   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.437  11.030   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.398  18.917   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.874   9.945   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.573  21.454   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -6.779   8.699   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -4.343   9.784   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       8.831  15.826   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.789  19.472   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0      -7.058   6.047   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0      -2.667  14.940   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.791  20.345   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.378  12.971   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.500  11.352   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.214  24.467   0.000  0.00  0.00           O-1
HETATM   29  O   UNK     0       7.389  24.581   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0       5.328  22.292   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.304  13.488   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.352  16.418   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.119  16.615   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.106  17.255   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.363  14.477   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.897  11.030   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.542  17.887   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.503  22.406   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.933  18.442   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.293  15.429   0.000  0.00  0.00           O+0
HETATM   41  P   UNK     0       6.358  23.436   0.000  0.00  0.00           P+0
HETATM   42  P   UNK     0       1.828  14.953   0.000  0.00  0.00           P+0
HETATM   43  P   UNK     0       3.613  16.935   0.000  0.00  0.00           P+0
HETATM   44  H   UNK     0       9.471  18.839   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.181  14.016   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.038  21.930   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.040  14.099   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.647  21.376   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.002  11.406   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.862  19.393   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.738   9.658   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.253  19.948   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    3    9                                                       
CONECT    3    2   20                                                       
CONECT    4    7   21                                                       
CONECT    5    8   35                                                       
CONECT    6    1   18   22                                                  
CONECT    7    4   12   37   44                                             
CONECT    8    5   11   36   45                                             
CONECT    9    2   19   23                                                  
CONECT   10   14   16   18   46                                             
CONECT   11    8   13   24   47                                             
CONECT   12    7   14   25   48                                             
CONECT   13   11   15   26   49                                             
CONECT   14   10   12   38   50                                             
CONECT   15   13   20   36   51                                             
CONECT   16   10   37   39   52                                             
CONECT   17   19   20   27                                                  
CONECT   18    6   10                                                       
CONECT   19    9   17                                                       
CONECT   20    3   15   17                                                  
CONECT   21    4                                                            
CONECT   22    6                                                            
CONECT   23    9                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27   17                                                            
CONECT   28   41                                                            
CONECT   29   41                                                            
CONECT   30   41                                                            
CONECT   31   42                                                            
CONECT   32   42                                                            
CONECT   33   43                                                            
CONECT   34   43                                                            
CONECT   35    5   42                                                       
CONECT   36    8   15                                                       
CONECT   37    7   16                                                       
CONECT   38   14   41                                                       
CONECT   39   16   43                                                       
CONECT   40   42   43                                                       
CONECT   41   28   29   30   38                                             
CONECT   42   31   32   35   40                                             
CONECT   43   33   34   39   40                                             
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

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3D PDB for #<Metabolite:0x00007fdb32945998>
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SMILES for #<Metabolite:0x00007fdb32945998>
[H][C@]1(COP(O)(=O)OP(O)(=O)O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(OP([O-])([O-])=O)[C@@]2([H])N=C(C)[O-])O[C@@]([H])(N2C=CC([O-])=NC2=O)[C@]([H])(O)[C@]1([H])O
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INCHI for #<Metabolite:0x00007fdb32945998>
InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/p-4/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
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Synonyms
ValueSource
UDP-N-Acetyl-alpha-D-glucosamine 3'-phosphateChEBI
UDP-N-Acetyl-a-D-glucosamine 3'-phosphateGenerator
UDP-N-Acetyl-a-D-glucosamine 3'-phosphoric acidGenerator
UDP-N-Acetyl-alpha-D-glucosamine 3'-phosphoric acidGenerator
UDP-N-Acetyl-α-D-glucosamine 3'-phosphateGenerator
UDP-N-Acetyl-α-D-glucosamine 3'-phosphoric acidGenerator
Molecular FormulaC17H24N3O20P3
Average Mass683.303
Monoisotopic Mass683.018795498
IUPAC NameN-[(2R,3R,4R,5R,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-(phosphonooxy)oxan-3-yl]ethanecarboximidate
Traditional NameN-[(2R,3R,4R,5R,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-(phosphonooxy)oxan-3-yl]ethanecarboximidate
CAS Registry NumberNot Available
SMILES
[H][C@]1(COP(O)(=O)OP(O)(=O)O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(OP([O-])([O-])=O)[C@@]2([H])N=C(C)[O-])O[C@@]([H])(N2C=CC([O-])=NC2=O)[C@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/p-4/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
InChI KeyOGVYJNPFVHQJJS-CFRASDGPSA-J