NP-MRD: Showing NP-Card for Cotinineglucuronide (NP0086687)

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Record Information

Version

2.0

Created at

2022-05-11 16:28:11 UTC

Updated at

2022-05-11 16:28:11 UTC

NP-MRD ID

NP0086687

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cotinineglucuronide

Description

UDP-D-Xylose, also known as UDP xylose or UDP-alpha, belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. UDP-D-Xylose is an extremely weak basic (essentially neutral) compound (based on its pKa). UDP-D-xylose can be biosynthesized from uridine diphosphate glucuronic acid; which is catalyzed by the enzyme UDP-glucuronic acid decarboxylase 1. In humans, UDP-D-xylose is involved in the metabolic disorder called galactosemia II (galk).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231218522D          

 25 27  0  0  0  0            999 V2000
    9.6550  -17.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0839  -18.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5129  -17.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5129  -14.8169    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0839  -15.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2274  -16.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852  -16.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7578  -15.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6550  -15.6420    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5862  -14.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3694  -16.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3694  -16.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0839  -17.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7983  -16.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7983  -16.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115  -16.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253  -16.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6182  -17.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5129  -15.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057  -16.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259  -15.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9404  -16.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6550  -14.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259  -14.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9404  -14.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  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  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  CHG  2   4  -1   9   1
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    4.1070   -0.0983    2.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652   -0.2557    1.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293    0.1817    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    1.1331    0.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245   -0.6382   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -1.3888   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -0.8479    0.3646 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7923    0.0952    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993    1.3596   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    2.2907   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    1.8666   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    0.6575   -0.0647 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.8775    0.2023    0.1351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0095   -1.0027   -0.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -1.6516   -0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3625   -1.9029    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -1.2680    1.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -2.8412    1.8117 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.3349   -0.9013   -0.8453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2879   -1.0839   -2.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659    0.5506   -0.5260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0796    0.8828    0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    1.1417   -0.4130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0118    2.3061    0.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636   -0.2208    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -0.3249    3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731   -0.7566    2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    0.9508    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    0.0051   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653   -1.3530   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835   -1.1114   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627   -2.4742   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -1.7156    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131    1.6957   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.2872   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    2.5739   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    0.0336    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195   -2.6529   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   -1.2731   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -1.0896   -2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895    1.0743   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    1.4098    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641    1.4352   -1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372    2.9408   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -1.2217    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
  7  8  1  0
  8 25  2  0
 25 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 15 16  1  0
 16 18  1  0
 16 17  2  0
  3  2  1  0
  9  8  1  0
 23 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  7 33  1  1
  6 31  1  0
  6 32  1  0
  5 29  1  0
  5 30  1  0
 25 45  1  0
 11 36  1  0
 10 35  1  0
  9 34  1  0
 13 37  1  1
 15 38  1  6
 19 39  1  1
 20 40  1  0
 21 41  1  6
 22 42  1  0
 23 43  1  6
 24 44  1  0
M  CHG  2  12   1  18  -1
M  END


  Mrv0541 02231218522D          

 25 27  0  0  0  0            999 V2000
    9.6550  -17.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0839  -18.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5129  -17.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5129  -14.8169    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0839  -15.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2274  -16.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852  -16.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7578  -15.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6550  -15.6420    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5862  -14.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3694  -16.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3694  -16.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0839  -17.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7983  -16.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7983  -16.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115  -16.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253  -16.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6182  -17.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5129  -15.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057  -16.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259  -15.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9404  -16.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6550  -14.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259  -14.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9404  -14.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  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  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <DATABASE_ID>
NP0086687

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(CCC1=O)C1=C[N+](=CC=C1)C1OC(C(O)C(O)C1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3

> <INCHI_KEY>
XWZCZWKUGIQPJD-UHFFFAOYSA-N

> <FORMULA>
C16H20N2O7

> <MOLECULAR_WEIGHT>
352.3392

> <EXACT_MASS>
352.127051004

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.71573535045613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-3-(1-methyl-5-oxopyrrolidin-2-yl)-1λ⁵-pyridin-1-ylium

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-5.8264214434717445

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.709527447908176

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.846356547881428

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1502839267583296

> <JCHEM_POLAR_SURFACE_AREA>
134.24

> <JCHEM_REFRACTIVITY>
93.80250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-3-(1-methyl-5-oxopyrrolidin-2-yl)-1λ⁵-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      18.023 -32.278   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      20.690 -33.818   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      23.357 -32.278   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      23.357 -27.658   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      20.690 -29.198   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      24.691 -29.968   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.052 -30.325   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      12.615 -29.342   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      18.023 -29.198   0.000  0.00  0.00           N+1
HETATM   10  C   UNK     0      12.294 -27.836   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.356 -29.968   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.356 -31.508   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.690 -32.278   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.023 -31.508   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.023 -29.968   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.021 -29.968   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.861 -31.500   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.354 -31.820   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.357 -29.198   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.584 -30.486   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.355 -29.198   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.689 -29.968   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.023 -27.658   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.355 -27.658   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.689 -26.888   0.000  0.00  0.00           C+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   19                                                            
CONECT    5   11   15                                                       
CONECT    6   19                                                            
CONECT    7   20                                                            
CONECT    8   10   16   20                                                  
CONECT    9   11   22   23                                                  
CONECT   10    8                                                            
CONECT   11    5    9   12                                                  
CONECT   12    1   11   13                                                  
CONECT   13    2   12   14                                                  
CONECT   14    3   13   15                                                  
CONECT   15    5   14   19                                                  
CONECT   16    8   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   20                                                       
CONECT   19    4    6   15                                                  
CONECT   20    7    8   18                                                  
CONECT   21   16   22   24                                                  
CONECT   22    9   21                                                       
CONECT   23    9   25                                                       
CONECT   24   21   25                                                       
CONECT   25   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
alpha-D-Xylopyranosyl ester	HMDB
alpha-delta-Xylopyranosyl ester	HMDB
UDP Xylose	HMDB
UDP-alpha	HMDB
UDP-delta-Xylose	HMDB
Uridine diphosphate xylose	HMDB
1-b-D-Glucopyranuronosyl-3-(1-methyl-5-oxo-2-pyrrolidinyl)- pyridinium	HMDB
1-beta-delta-Glucopyranuronosyl-3-(1-methyl-5-oxo-2-pyrrolidinyl)- pyridinium	HMDB
Cotinine-glucuronide	HMDB
Cotinine-N-glucuronide	HMDB

Chemical Formula

C₁₆H₂₀N₂O₇

Average Mass

352.3392 Da

Monoisotopic Mass

352.12705 Da

IUPAC Name

1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-3-(1-methyl-5-oxopyrrolidin-2-yl)-1λ⁵-pyridin-1-ylium

Traditional Name

1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-3-(1-methyl-5-oxopyrrolidin-2-yl)-1λ⁵-pyridin-1-ylium

CAS Registry Number

Not Available

SMILES

CN1C(CCC1=O)C1=C[N+](=CC=C1)C1OC(C(O)C(O)C1O)C([O-])=O

InChI Identifier

InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3

InChI Key

XWZCZWKUGIQPJD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine ribonucleotides

Direct Parent

Pyrimidine ribonucleoside diphosphates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-1.6	ALOGPS
logP	-5.8	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	134.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.8 m³·mol⁻¹	ChemAxon
Polarizability	33.72 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon