MiMeDB: Showing metabocard for 2'-O-Acetyl adenosine-5-diphosphoribose (MMDBc0051474)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 20:25:17 UTC

Update Date

2022-09-01 02:18:33 UTC

Metabolite ID

MMDBc0051474

Metabolite Identification

Common Name

2'-O-Acetyl adenosine-5-diphosphoribose

Description

2'-O-Acetyl adenosine-5-diphosphoribose, also known as 2'-O-acetyl-ADP-ribose or 2'-oaadpr, 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. In humans, 2'-O-acetyl adenosine-5-diphosphoribose is involved in the metabolic disorder called the nad+ signalling pathway (cancer). 2'-O-Acetyl adenosine-5-diphosphoribose is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 2'-O-Acetyl adenosine-5-diphosphoribose.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652308081817482D          

 39 42  0  0  0  0            999 V2000
   -1.0518    6.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    5.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    5.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489    4.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010    4.3061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7294    3.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4439    3.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0570    3.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    4.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339    5.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    2.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    1.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.9607    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    1.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    0.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -0.3446    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -1.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    0.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -0.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -2.1349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6654   -1.8800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1504   -2.5474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6654   -3.2148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1191   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -3.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -4.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -5.3343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -5.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -3.8419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -5.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -5.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -6.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -2.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -1.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    3.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  1  0  0  0
 23 38  1  1  0  0  0
  6 39  1  6  0  0  0
M  END


  Mrv1652308081817482D          

 39 42  0  0  0  0            999 V2000
   -1.0518    6.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    5.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    5.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489    4.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010    4.3061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7294    3.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4439    3.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0570    3.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    4.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339    5.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    2.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    1.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.9607    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    1.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    0.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -0.3446    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -1.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    0.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -0.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -2.1349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6654   -1.8800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1504   -2.5474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6654   -3.2148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1191   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -3.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -4.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -5.3343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -5.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -3.8419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -5.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -5.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -6.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -2.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -1.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    3.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  1  0  0  0
 23 38  1  1  0  0  0
  6 39  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0051474

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)O[C@H]1C(O)O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1

> <INCHI_KEY>
BFNOPXRXIQJDHO-YDKGJHSESA-N

> <FORMULA>
C17H25N5O15P2

> <MOLECULAR_WEIGHT>
601.355

> <EXACT_MASS>
601.082239121

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
50.371827337237285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-5.625594063836669

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1873670142832826

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8536387682877145

> <JCHEM_PKA_STRONGEST_BASIC>
4.0090335397542045

> <JCHEM_POLAR_SURFACE_AREA>
297.59

> <JCHEM_REFRACTIVITY>
120.27479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R)-4-(acetyloxy)-3,5-dihydroxyoxolan-2-yl]methoxy({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-AUG-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-AUG-18         0                                  
HETATM    1  C   UNK     0      -1.963  11.792   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.994  10.647   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.500  10.967   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.518   9.183   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.549   8.038   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.228   6.532   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.562   5.762   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.706   6.792   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.080   8.199   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.850   9.533   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.723   4.230   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.477   3.325   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -3.638   1.793   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -5.170   1.954   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.107   1.632   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.799   0.262   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      -2.553  -0.643   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      -3.458  -1.889   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.648   0.603   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.307  -1.548   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.468  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.222  -3.985   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.242  -3.509   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.147  -4.755   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.242  -6.001   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.222  -5.525   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       1.718  -7.466   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.813  -8.712   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.718  -9.957   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.183  -9.482   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.183  -7.942   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       4.516  -7.172   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       5.850  -7.942   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       5.850  -9.482   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       4.516 -10.252   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       4.516 -11.792   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       3.687  -4.755   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.718  -2.045   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.821   5.905   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7   39                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   38                                                  
CONECT   24   23   25   37                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   27   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37   24                                                            
CONECT   38   23                                                            
CONECT   39    6                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

Synonyms

Value	Source
2'-O-Acetyl-ADP-ribose	ChEBI
2'-OAADPr	ChEBI
O-Acetyl-ADP-ribose	ChEBI
OAADPr	ChEBI
O-Acetyl- adenosine-diphosphate-ribose	MeSH
AADPR	MeSH
O Acetyl ADP ribose	MeSH
O Acetyl adenosine diphosphate ribose	MeSH
O-Acetyl-adenosine-diphosphate-ribose	MeSH
2'-AADPR	MeSH
2-O-Acetyl-ADP-ribose	MeSH
Adenosine diphosphate ribose, O acetyl	MeSH
2'-O-Acetyl adenosine-5-diphosphoribose	ChEBI

Molecular Formula

C₁₇H₂₅N₅O₁₅P₂

Average Mass

601.355

Monoisotopic Mass

601.082239121

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C(O)O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@H]1O

InChI Identifier

InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1

InChI Key

BFNOPXRXIQJDHO-YDKGJHSESA-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
Organic pyrophosphate
Monosaccharide phosphate
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Imidolactam
Imidazole
Tetrahydrofuran
Azole
Heteroaromatic compound
Amino acid or derivatives
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Amine
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
Organopnictogen compound
Organonitrogen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

nucleotide-sugar (CHEBI:76279 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.54 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-5.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	297.59 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	120.27 m³·mol⁻¹	ChemAxon
Polarizability	50.37 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_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	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
NAD+ Signalling Pathway (Cancer)

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0016866	2'-O-Acetyl adenosine-5-diphosphoribose	Acetic acid	O-acetyl-ADP-ribose deacetylase	Deacetylation	RHEA	34755880
MMDBr0025154	Water	Niacinamide	NAD-dependent protein deacetylase	Deacetylation	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
Bacteria	Proteobacteria	20	Human ; Human feces

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

30785827

KEGG Compound ID

Not Available

BioCyc ID

CPD-14762

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72193709

PDB ID

Not Available

ChEBI ID

76279

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 2'-O-Acetyl adenosine-5-diphosphoribose (MMDBc0051474)

MOL for #<Metabolite:0x00007fe2d44597a0>

3D MOL for #<Metabolite:0x00007fe2d44597a0>

3D SDF for #<Metabolite:0x00007fe2d44597a0>

3D-SDF for #<Metabolite:0x00007fe2d44597a0>

PDB for #<Metabolite:0x00007fe2d44597a0>

3D PDB for #<Metabolite:0x00007fe2d44597a0>

SMILES for #<Metabolite:0x00007fe2d44597a0>

INCHI for #<Metabolite:0x00007fe2d44597a0>

Structure for #<Metabolite:0x00007fe2d44597a0>

3D Structure for #<Metabolite:0x00007fe2d44597a0>