MiMeDB: Showing metabocard for Nicotinamide hypoxanthine dinucleotide (MMDBc0031685)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:44:17 UTC

Update Date

2022-08-31 18:23:09 UTC

Metabolite ID

MMDBc0031685

Metabolite Identification

Common Name

Nicotinamide hypoxanthine dinucleotide

Description

Nicotinamide hypoxanthine dinucleotide is a member of the chemical class known as Purine Ribonucleoside Monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08031214102D          

 44 48  0  0  0  0            999 V2000
   -2.6884   10.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    9.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   10.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    9.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    8.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855    9.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    8.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    9.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   10.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375    8.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    8.7461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    9.6293    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    9.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    3.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   10.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    7.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    6.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    7.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    5.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    7.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    8.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    6.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    6.7795    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    5.3818    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23  7  2  0  0  0  0
 23 18  1  0  0  0  0
 24  7  1  0  0  0  0
 24 19  2  0  0  0  0
 25  8  2  0  0  0  0
 25 12  1  0  0  0  0
 26  3  2  0  0  0  0
 26  4  1  0  0  0  0
 26 20  1  0  0  0  0
 27  8  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 19  1  0  0  0  0
 38  5  1  0  0  0  0
 39  6  1  0  0  0  0
 40 10  1  0  0  0  0
 40 20  1  0  0  0  0
 41 11  1  0  0  0  0
 41 21  1  0  0  0  0
 43 34  2  0  0  0  0
 43 35  1  0  0  0  0
 43 38  1  0  0  0  0
 43 42  1  0  0  0  0
 44 36  2  0  0  0  0
 44 37  1  0  0  0  0
 44 39  1  0  0  0  0
 44 42  1  0  0  0  0
M  CHG  1  26   1
M  END


  Mrv0541 08031214102D          

 44 48  0  0  0  0            999 V2000
   -2.6884   10.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    9.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   10.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    9.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    8.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855    9.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    8.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    9.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   10.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375    8.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    8.7461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    9.6293    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    9.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    3.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   10.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    7.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    6.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    7.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    5.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    7.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    8.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    6.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    6.7795    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    5.3818    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23  7  2  0  0  0  0
 23 18  1  0  0  0  0
 24  7  1  0  0  0  0
 24 19  2  0  0  0  0
 25  8  2  0  0  0  0
 25 12  1  0  0  0  0
 26  3  2  0  0  0  0
 26  4  1  0  0  0  0
 26 20  1  0  0  0  0
 27  8  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 19  1  0  0  0  0
 38  5  1  0  0  0  0
 39  6  1  0  0  0  0
 40 10  1  0  0  0  0
 40 20  1  0  0  0  0
 41 11  1  0  0  0  0
 41 21  1  0  0  0  0
 43 34  2  0  0  0  0
 43 35  1  0  0  0  0
 43 38  1  0  0  0  0
 43 42  1  0  0  0  0
 44 36  2  0  0  0  0
 44 37  1  0  0  0  0
 44 39  1  0  0  0  0
 44 42  1  0  0  0  0
M  CHG  1  26   1
M  END
> <DATABASE_ID>
MMDBc0031685

> <DATABASE_NAME>
MIME

> <SMILES>
OC1C(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)[N+]2=CC=CC(=C2)C(O)=N)OC(C1O)N1C=NC2=C1N=CN=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1

> <INCHI_KEY>
DGVSIBCCYUVRNA-UHFFFAOYSA-O

> <FORMULA>
C21H27N6O15P2

> <MOLECULAR_WEIGHT>
665.4178

> <EXACT_MASS>
665.100962248

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
57.677033521239935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{5-[({[({[3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}-3-(C-hydroxycarbonimidoyl)-1λ⁵-pyridin-1-ylium

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-10.224370818227241

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.068727108250191

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8609917645380296

> <JCHEM_PKA_STRONGEST_BASIC>
6.380829721096013

> <JCHEM_POLAR_SURFACE_AREA>
313.46000000000004

> <JCHEM_REFRACTIVITY>
150.21399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-{[({[3,4-dihydroxy-5-(6-hydroxypurin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-3-(C-hydroxycarbonimidoyl)-1λ⁵-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+1
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   44  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    2    3                                                       
CONECT    2    1    9                                                       
CONECT    3    1   26                                                       
CONECT    4    9   26                                                       
CONECT    5   10   38                                                       
CONECT    6   11   39                                                       
CONECT    7   23   24                                                       
CONECT    8   25   27                                                       
CONECT    9    2    4   17                                                  
CONECT   10    5   13   40                                                  
CONECT   11    6   14   41                                                  
CONECT   12   18   19   25                                                  
CONECT   13   10   15   28                                                  
CONECT   14   11   16   29                                                  
CONECT   15   13   20   30                                                  
CONECT   16   14   21   31                                                  
CONECT   17    9   22   32                                                  
CONECT   18   12   23   27                                                  
CONECT   19   12   24   33                                                  
CONECT   20   15   26   40                                                  
CONECT   21   16   27   41                                                  
CONECT   22   17                                                            
CONECT   23    7   18                                                       
CONECT   24    7   19                                                       
CONECT   25    8   12                                                       
CONECT   26    3    4   20                                                  
CONECT   27    8   18   21                                                  
CONECT   28   13                                                            
CONECT   29   14                                                            
CONECT   30   15                                                            
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   19                                                            
CONECT   34   43                                                            
CONECT   35   43                                                            
CONECT   36   44                                                            
CONECT   37   44                                                            
CONECT   38    5   43                                                       
CONECT   39    6   44                                                       
CONECT   40   10   20                                                       
CONECT   41   11   21                                                       
CONECT   42   43   44                                                       
CONECT   43   34   35   38   42                                             
CONECT   44   36   37   39   42                                             
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

Synonyms

Value	Source
HypNADH	MeSH
Deamino-NADH	MeSH
Reduced nicotinamide hypoxanthine dinucleotide	MeSH
Nicotinamide-hypoxanthine dinucleotide	MeSH

Molecular Formula

C₂₁H₂₇N₆O₁₅P₂

Average Mass

665.4178

Monoisotopic Mass

665.100962248

IUPAC Name

1-{5-[({[({[3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}-3-(C-hydroxycarbonimidoyl)-1λ⁵-pyridin-1-ylium

Traditional Name

1-(5-{[({[3,4-dihydroxy-5-(6-hydroxypurin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-3-(C-hydroxycarbonimidoyl)-1λ⁵-pyridin-1-ylium

CAS Registry Number

1851-07-6

SMILES

OC1C(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)[N+]2=CC=CC(=C2)C(O)=N)OC(C1O)N1C=NC2=C1N=CN=C2O

InChI Identifier

InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1

InChI Key

DGVSIBCCYUVRNA-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(5'->5')-dinucleotides

Sub Class

Not Available

Direct Parent

(5'->5')-dinucleotides

Alternative Parents

Substituents

(5'->5')-dinucleotide
Purine nucleotide sugar
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Nicotinamide-nucleotide
Pyridine nucleotide
Pentose-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Organic pyrophosphate
6-oxopurine
Hypoxanthine
Monosaccharide phosphate
Pyridine carboxylic acid or derivatives
Imidazopyrimidine
Purine
Nicotinamide
Monoalkyl phosphate
Pyrimidone
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Pyridinium
Pyridine
Tetrahydrofuran
Vinylogous amide
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Carboxamide group
Primary carboxylic acid amide
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Azacycle
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.13 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-10	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	6.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	313.46 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	150.21 m³·mol⁻¹	ChemAxon
Polarizability	57.68 Å³	ChemAxon
Number of Rings	5	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000009000-d8e02da56bcf122dbf7b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-0000009000-0fb3e89f513654a0630f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052g-7920202000-118ac68b1462e86cfeaf	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000009000-bc382e77c9ea3f42024f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xr-1100109000-9ac7fdd971dc1e342050	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01rt-9300000000-100776e21c778772c23b	2015-09-15	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

Not Available

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	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

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

4481

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ishii N, Nakahigashi K, Baba T, Robert M, Soga T, Kanai A, Hirasawa T, Naba M, Hirai K, Hoque A, Ho PY, Kakazu Y, Sugawara K, Igarashi S, Harada S, Masuda T, Sugiyama N, Togashi T, Hasegawa M, Takai Y, Yugi K, Arakawa K, Iwata N, Toya Y, Nakayama Y, Nishioka T, Shimizu K, Mori H, Tomita M: Multiple high-throughput analyses monitor the response of E. coli to perturbations. Science. 2007 Apr 27;316(5824):593-7. doi: 10.1126/science.1132067. Epub 2007 Mar 22. [PubMed:17379776 ]

Showing metabocard for Nicotinamide hypoxanthine dinucleotide (MMDBc0031685)

MOL for #<Metabolite:0x00007fecdb148e10>

3D MOL for #<Metabolite:0x00007fecdb148e10>

3D SDF for #<Metabolite:0x00007fecdb148e10>

3D-SDF for #<Metabolite:0x00007fecdb148e10>

PDB for #<Metabolite:0x00007fecdb148e10>

3D PDB for #<Metabolite:0x00007fecdb148e10>

SMILES for #<Metabolite:0x00007fecdb148e10>

INCHI for #<Metabolite:0x00007fecdb148e10>

Structure for #<Metabolite:0x00007fecdb148e10>

3D Structure for #<Metabolite:0x00007fecdb148e10>