MiMeDB: Showing metabocard for ADP-D-ribose 1''-phosphate (MMDBc0032907)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:26:46 UTC

Update Date

2022-08-31 21:45:28 UTC

Metabolite ID

MMDBc0032907

Metabolite Identification

Common Name

ADP-D-ribose 1''-phosphate

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241222022D          

 40 43  0  0  1  0            999 V2000
    1.9889    0.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0525    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5374    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2679   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0525   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6004   -0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0297   -0.7096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6320    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6320   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6758   -1.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2451   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0735   -1.7715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2889   -2.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    1.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    0.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    1.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    0.9744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    0.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    0.9744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    0.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7018    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2169   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4718    1.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -2.0652    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   -2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 33  2  1  1  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  1  0  0  0
  7  5  1  0  0  0  0
  5 13  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  6  0  0  0
  7  9  1  6  0  0  0
 23 10  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 15 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 13  1  0  0  0  0
 15 16  2  0  0  0  0
 18 15  1  0  0  0  0
 16 17  1  0  0  0  0
 20 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 27 21  2  0  0  0  0
 22 27  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 34  1  6  0  0  0
 29 30  1  0  0  0  0
 30 35  1  6  0  0  0
 30 31  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 32  1  0  0  0  0
 36 39  1  0  0  0  0
 37 39  2  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  END


  Mrv0541 02241222022D          

 40 43  0  0  1  0            999 V2000
    1.9889    0.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0525    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5374    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2679   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0525   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6004   -0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0297   -0.7096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6320    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6320   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6758   -1.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2451   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0735   -1.7715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2889   -2.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    1.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    0.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    1.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    0.9744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    0.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    0.9744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    0.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7018    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2169   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4718    1.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -2.0652    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   -2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 33  2  1  1  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  1  0  0  0
  7  5  1  0  0  0  0
  5 13  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  6  0  0  0
  7  9  1  6  0  0  0
 23 10  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 15 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 13  1  0  0  0  0
 15 16  2  0  0  0  0
 18 15  1  0  0  0  0
 16 17  1  0  0  0  0
 20 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 27 21  2  0  0  0  0
 22 27  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 34  1  6  0  0  0
 29 30  1  0  0  0  0
 30 35  1  6  0  0  0
 30 31  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 32  1  0  0  0  0
 36 39  1  0  0  0  0
 37 39  2  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032907

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

> <INCHI_KEY>
CUNFRFHBHMFVPH-KEOHHSTQSA-N

> <FORMULA>
C15H24N5O17P3

> <MOLECULAR_WEIGHT>
639.2956

> <EXACT_MASS>
639.038003903

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
51.78909139918233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-7.433116159354702

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8639078524049504

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0789773904840052

> <JCHEM_PKA_STRONGEST_BASIC>
4.97195109117355

> <JCHEM_POLAR_SURFACE_AREA>
338.04999999999995

> <JCHEM_REFRACTIVITY>
121.99619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adp-ribose 1''-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.713   1.049   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.306   1.675   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.165   1.246   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.700   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.070   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.700  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.165  -1.246   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.454  -1.675   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      13.640  -2.711   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.454   1.675   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      20.589  -1.325   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      17.980   0.770   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      15.610   0.000   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      16.515   1.246   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.980  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.515  -1.246   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      16.195  -2.752   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      19.124  -1.800   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      18.804  -3.307   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      17.339  -3.783   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.714   3.359   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.380   1.049   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.047   1.049   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.046   3.359   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0       5.046   1.819   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0       5.046   0.279   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0       7.714   1.819   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0       7.714   0.279   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.405   1.246   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.310   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.405  -1.246   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.060  -0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.060   0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.881   2.710   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.850   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.881  -2.711   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.326  -5.320   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.483  -3.085   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0       0.150  -3.855   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0       1.483  -4.625   0.000  0.00  0.00           O+0
CONECT    1    2   25                                                       
CONECT    2   33    1                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6   10                                                  
CONECT    5    3    7   13                                                  
CONECT    6    4    7    8                                                  
CONECT    7    5    6    9                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
CONECT   10    4   23                                                       
CONECT   11   18                                                            
CONECT   12   14   15                                                       
CONECT   13    5   14   16                                                  
CONECT   14   12   13                                                       
CONECT   15   12   16   18                                                  
CONECT   16   13   15   17                                                  
CONECT   17   16   20                                                       
CONECT   18   11   15   19                                                  
CONECT   19   18   20                                                       
CONECT   20   17   19                                                       
CONECT   21   27                                                            
CONECT   22   27   25                                                       
CONECT   23   10   27                                                       
CONECT   24   25                                                            
CONECT   25    1   22   24   26                                             
CONECT   26   25                                                            
CONECT   27   21   22   23   28                                             
CONECT   28   27                                                            
CONECT   29   34   30   33                                                  
CONECT   30   29   35   31                                                  
CONECT   31   30   36   32                                                  
CONECT   32   31   33                                                       
CONECT   33    2   29   32                                                  
CONECT   34   29                                                            
CONECT   35   30                                                            
CONECT   36   31   39                                                       
CONECT   37   39                                                            
CONECT   38   39                                                            
CONECT   39   36   37   38   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

Synonyms

Value	Source
ADP-Ribose 1''-phosphate	ChEBI
Appr1p	ChEBI
ADP-Ribose 1''-phosphoric acid	Generator
ADP-D-Ribose 1''-phosphoric acid	Generator

Molecular Formula

C₁₅H₂₄N₅O₁₇P₃

Average Mass

639.2956

Monoisotopic Mass

639.038003903

IUPAC Name

{[(2R,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}phosphonic acid

Traditional Name

adp-ribose 1''-phosphate

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

InChI Key

CUNFRFHBHMFVPH-KEOHHSTQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine nucleotide sugars

Direct Parent

Purine nucleotide sugars

Alternative Parents

Substituents

Purine nucleotide sugar
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Alkyl phosphate
Pyrimidine
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Primary amine
Amine
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

ribose monophosphate (CHEBI:48584 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.13 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-7.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.08	ChemAxon
pKa (Strongest Basic)	4.97	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	338.05 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	122 m³·mol⁻¹	ChemAxon
Polarizability	51.79 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_18) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000j-7920103000-ef0a4598ed175daaaefb	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-2911000000-cf9e73b0db8a7d81a3fb	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-3900000000-e77b5123dec957434adf	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-005i-9701207000-b2ef21e37bb1d9273dde	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-5901100000-d3b05480fd547515072c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-1b54caa4d78afead76d8	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	18	Human feces; Human saliva	Unknown
Bacteria	Actinobacteria	3	Human ; Cattle
Viruses/Orthornavirae	Kitrinoviricota	27

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42626433

PDB ID

HQG

ChEBI ID

48584

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for ADP-D-ribose 1''-phosphate (MMDBc0032907)

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3D Structure for #<Metabolite:0x00007fdb06d46910>