MiMeDB: Showing metabocard for ADP-D-ribose (MMDBc0033193)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:38:31 UTC

Update Date

2022-08-31 22:29:41 UTC

Metabolite ID

MMDBc0033193

Metabolite Identification

Common Name

ADP-D-ribose

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241222482D          

 36 39  0  0  0  0            999 V2000
    0.5678   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    0.0000    0.0000 C   0  0  1  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
    0.5678    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2353    0.8972    0.0000 C   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
   -1.5267    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0734    1.7711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2888    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6757    1.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473    0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6318    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2449    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0295    0.7091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6318   -0.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8472   -0.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623   -0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5374   -0.0003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0524   -0.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3073   -1.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678   -0.4128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6004   -0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0525    0.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679    0.4121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6004    0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    0.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    0.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    0.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    1.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    0.9741    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    0.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    0.9740    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    0.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  6  0  0  0
  3  4  1  0  0  0  0
  4  9  1  6  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  1  0  0  0
 29  6  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 35  1  0  0  0  0
 33 29  1  0  0  0  0
 35 30  2  0  0  0  0
 35 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 32  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
M  END


  Mrv0541 02241222482D          

 36 39  0  0  0  0            999 V2000
    0.5678   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    0.0000    0.0000 C   0  0  1  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
    0.5678    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2353    0.8972    0.0000 C   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
   -1.5267    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0734    1.7711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2888    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6757    1.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473    0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6318    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2449    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0295    0.7091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6318   -0.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8472   -0.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623   -0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5374   -0.0003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0524   -0.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3073   -1.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678   -0.4128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6004   -0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0525    0.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679    0.4121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6004    0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    0.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    0.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    0.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    1.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    0.9741    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    0.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    0.9740    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    0.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  6  0  0  0
  3  4  1  0  0  0  0
  4  9  1  6  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  1  0  0  0
 29  6  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 35  1  0  0  0  0
 33 29  1  0  0  0  0
 35 30  2  0  0  0  0
 35 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 32  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033193

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4OC(O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1

> <INCHI_KEY>
SRNWOUGRCWSEMX-TYASJMOZSA-N

> <FORMULA>
C15H23N5O14P2

> <MOLECULAR_WEIGHT>
559.3157

> <EXACT_MASS>
559.071673493

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
47.14119457056868

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-6.682939690657052

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.671027389204469

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574331410668954

> <JCHEM_PKA_STRONGEST_BASIC>
4.996693393052916

> <JCHEM_POLAR_SURFACE_AREA>
291.52

> <JCHEM_REFRACTIVITY>
111.12329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adp-D-ribose

> <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       1.060  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.405  -1.246   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.310   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.405   1.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.675   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.881  -2.711   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.850   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.881   2.711   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      18.804   3.306   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      17.339   3.782   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      16.195   2.751   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      16.515   1.245   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.979   0.769   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.124   1.800   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      20.588   1.324   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      17.979  -0.771   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      16.515  -1.247   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      15.610  -0.001   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      14.070  -0.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.164  -1.247   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.640  -2.711   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.700  -0.771   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.454  -1.676   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.165   1.245   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.700   0.769   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.454   1.674   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.047   1.048   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.712   1.048   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.714   3.358   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.380   1.048   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.046   3.358   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0       5.046   1.818   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0       5.046   0.278   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0       7.714   1.818   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0       7.714   0.278   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    7    3                                                  
CONECT    3    2    8    4                                                  
CONECT    4    3    9    5                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5   29                                                       
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10   11   15                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   17                                                  
CONECT   15   10   14   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   13   18   20                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   23   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   35                                                       
CONECT   29    6   33                                                       
CONECT   30   35                                                            
CONECT   31   35   33                                                       
CONECT   32   33                                                            
CONECT   33   29   31   32   34                                             
CONECT   34   33                                                            
CONECT   35   28   30   31   36                                             
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

Synonyms

Value	Source
(Rib5)ppa	ChEBI
5-(Adenosine 5'-pyrophosphoryl)-D-ribose	ChEBI
a5'pp5RIb	ChEBI
Adenosine 5'-(trihydrogen diphosphate), p'-5-ester with D-ribose	ChEBI
Adenosine 5'-diphosphoribose	ChEBI
Adenosine 5'-pyrophosphate, 5'-5-ester with D-ribofuranose	ChEBI
Adenosine diphosphate ribose	ChEBI
AdoPPRib	ChEBI
ADP Ribose	ChEBI
ADP-Rib	ChEBI
ADP-Riboses	ChEBI
ADPribose	ChEBI
D-Ribofuranose, 5-5'-ester with adenosine 5'-(trihydrogen pyrophosphate)	ChEBI
Ribose adenosinediphosphate	ChEBI
Adenosine 5'-(trihydrogen diphosphoric acid), p'-5-ester with D-ribose	Generator
Adenosine 5'-pyrophosphoric acid, 5'-5-ester with D-ribofuranose	Generator
Adenosine diphosphoric acid ribose	Generator
D-Ribofuranose, 5-5'-ester with adenosine 5'-(trihydrogen pyrophosphoric acid)	Generator
Ribose adenosinediphosphoric acid	Generator

Molecular Formula

C₁₅H₂₃N₅O₁₄P₂

Average Mass

559.3157

Monoisotopic Mass

559.071673493

IUPAC Name

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

Traditional Name

adp-D-ribose

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4OC(O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1

InChI Identifier

InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1

InChI Key

SRNWOUGRCWSEMX-TYASJMOZSA-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
Pyrimidine
Alkyl phosphate
Imidolactam
Phosphoric acid ester
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Hemiacetal
Organoheterocyclic compound
Polyol
Azacycle
Oxacycle
Organic oxide
Amine
Alcohol
Organopnictogen compound
Organic oxygen compound
Primary amine
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

ADP-sugar (CHEBI:16960 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.61 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-6.7	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	291.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	111.12 m³·mol⁻¹	ChemAxon
Polarizability	47.14 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_2_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0910130000-b9073b1bbcee0d4c7c6e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0910000000-4407a7719b31b18bb57b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-9d6c2b567f9da9d1d1ce	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-1701390000-e958d4521e35989750e1	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1910100000-a653cbe7cba6b5fab234	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7i-3900000000-c8a10ccf06e1cb8b548a	2016-09-12	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0012900	ADP-D-ribose	Adenosine monophosphate	ADP-ribose pyrophosphatase	Dephosphorylation; Hydrolysis of bond	RHEA	34755880
MMDBr0012901	ADP-D-ribose	Adenosine monophosphate	ADP-ribose pyrophosphatase	Dephosphorylation	RHEA	34755880
MMDBr0013518	Water	ADP-D-ribose	NAD(+) hydrolase AbTIR	Hydrolysis of bond	RHEA	34755880
MMDBr0013519	Water	ADP-D-ribose	NAD(+) hydrolase AbTIR	Hydrolysis of bond	RHEA	34755880
MMDBr0014507	ADP-D-ribose 1''-phosphate	ADP-D-ribose	ADP-ribose 1''-phosphate phosphatase	Dephosphorylation	RHEA	34755880
MMDBr0014508	ADP-D-ribose 1''-phosphate	ADP-D-ribose	Polyprotein P1234		RHEA	34755880
MMDBr0016866	2'-O-Acetyl adenosine-5-diphosphoribose	Acetic acid	O-acetyl-ADP-ribose deacetylase	Deacetylation	RHEA	34755880
MMDBr0016985	3''-O-acetyl-ADP-ribose	Acetic acid	O-acetyl-ADP-ribose deacetylase	Deacetylation	RHEA	34755880
MMDBr0017777	alpha-NAD(+)	ADP-D-ribose	ADP-ribose glycohydrolase AF_1521	Hydrolysis of bond	RHEA	34755880

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	19	Human feces; Human saliva	Unknown
Bacteria	Firmicutes	3	Human feces; Human
Bacteria	Proteobacteria	27	Human ; Human feces; Human subgingival plaque; Human saliva
Archaea/Archaea	Euryarchaeota	2
Bacteria	Actinobacteria	2	Human
Viruses	nah	1
Bacteria/NULL	Actinobacteria	1	Human
Bacteria	Bacteroidetes	4	Human feces
Bacteria	nah	1
Archaea	nah	2
Viruses/Orthornavirae	Kitrinoviricota	27

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

33576

PDB ID

Not Available

ChEBI ID

16960

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 (MMDBc0033193)

MOL for #<Metabolite:0x000055c79baa2838>

3D MOL for #<Metabolite:0x000055c79baa2838>

3D SDF for #<Metabolite:0x000055c79baa2838>

3D-SDF for #<Metabolite:0x000055c79baa2838>

PDB for #<Metabolite:0x000055c79baa2838>

3D PDB for #<Metabolite:0x000055c79baa2838>

SMILES for #<Metabolite:0x000055c79baa2838>

INCHI for #<Metabolite:0x000055c79baa2838>

Structure for #<Metabolite:0x000055c79baa2838>

3D Structure for #<Metabolite:0x000055c79baa2838>