NP-MRD: Showing NP-Card for Succinyladenosine (NP0086666)

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Record Information

Version

2.0

Created at

2022-05-11 16:27:34 UTC

Updated at

2022-05-11 16:27:35 UTC

NP-MRD ID

NP0086666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Succinyladenosine

Description

Succinyladenosine belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Succinyladenosine is a strong basic compound (based on its pKa). In humans, succinyladenosine is involved in the metabolic disorder called the canavan disease pathway. Succinyladenosine is a potentially toxic compound. Succinyladenosine is found in Penicillium chrysogenum and Zea mays. Succinyladenosine was first documented in 2004 (PMID: 15571235). Succinyladenosine, with regard to humans, has been found to be associated with the diseases such as autism; succinyladenosine has also been linked to several inborn metabolic disorders including fumarase deficiency, adenylosuccinate lyase deficiency, and atic deficiency (PMID: 15902552).

Structure

MOL 3D MOL SDF PDB SMILES InChI

Sucrose.mol
  Mrv0541 02231218492D          

 27 29  0  0  0  0            999 V2000
    1.0409    2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    1.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540    1.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4386    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102    2.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    3.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    3.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    2.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.6941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -1.1066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714    0.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    1.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    1.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257   -1.5916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9257   -2.4166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2583   -2.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -2.6715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9653   -3.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -2.0041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7103   -1.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948   -2.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 19 25  1  0  0  0  0
 19 12  1  1  0  0  0
  2 17  1  0  0  0  0
M  END

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
    4.9578    1.0204   -0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775   -0.0151   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156    0.1436   -2.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566   -1.3927   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197   -1.3154    0.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8300   -0.5915   -0.4564 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.3984    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097   -0.8746    1.5235 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -0.7078    2.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.0339    1.7132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622    0.4674    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663    0.3002   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821    0.8922   -1.4661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724    1.4162   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    1.1623   -0.2644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    1.5334    0.1935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1820    0.7845    1.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -0.0120    0.8940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7874   -1.2609    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -2.0569    0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    0.8412   -0.1133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6352    1.8649    0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    1.4272   -0.8841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1384    2.6766   -1.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -0.7106    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692    0.3105    1.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124   -1.3378    2.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    0.3583   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -1.9345   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8753   -1.9649   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982   -2.3554    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -0.2136   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641   -1.0802    3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461    1.9645   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479    2.6192    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508   -0.2690    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787   -1.8692   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673   -1.0090   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -2.9892    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6562    0.2456   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618    2.7587    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    0.7744   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188    2.5163   -2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2423   -1.6849    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 23  1  0
 23 24  1  0
 23 21  1  0
 21 22  1  0
 16 15  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12  7  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
  5 25  1  0
 25 27  1  0
 25 26  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 21 18  1  0
 11 15  1  0
 11 12  1  0
 20 39  1  0
 19 37  1  0
 19 38  1  0
 18 36  1  1
 16 35  1  1
 23 42  1  6
 24 43  1  0
 21 40  1  6
 22 41  1  0
 14 34  1  0
  6 32  1  0
  5 31  1  1
  4 29  1  0
  4 30  1  0
  3 28  1  0
 27 44  1  0
  9 33  1  0
M  END

Sucrose.mol
  Mrv0541 02231218492D          

 27 29  0  0  0  0            999 V2000
    1.0409    2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    1.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540    1.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4386    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102    2.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    3.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    3.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    2.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.6941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -1.1066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714    0.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    1.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    1.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257   -1.5916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9257   -2.4166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2583   -2.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -2.6715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9653   -3.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -2.0041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7103   -1.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948   -2.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 19 25  1  0  0  0  0
 19 12  1  1  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N[C@@H](CC(O)=O)C(O)=O)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13+/m0/s1

> <INCHI_KEY>
VKGZCEJTCKHMRL-VWJPMABRSA-N

> <FORMULA>
C14H17N5O8

> <MOLECULAR_WEIGHT>
383.3135

> <EXACT_MASS>
383.107712545

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
34.83173121059809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-3.871964694157729

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.267894198984809

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1388685314254663

> <JCHEM_PKA_STRONGEST_BASIC>
4.584629192365606

> <JCHEM_POLAR_SURFACE_AREA>
200.14999999999998

> <JCHEM_REFRACTIVITY>
85.30290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atp - adenosine triphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Sucrose.mol                                       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       1.943   4.469   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.767   1.932   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.087   3.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.552   3.915   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.872   5.421   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.728   6.451   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.337   5.897   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.478   3.993   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.263   5.976   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.888  -1.296   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.982  -2.542   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.482  -2.066   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.482  -0.526   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.627   0.505   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.306   2.011   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.158   2.487   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.303   1.457   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.982  -0.050   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.728  -2.971   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.728  -4.511   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.482  -5.416   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.193  -4.987   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.669  -6.451   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.098  -3.741   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.193  -2.495   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.638  -3.741   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.337  -5.113   0.000  0.00  0.00           O+0
CONECT    1    3    8    9                                                  
CONECT    2    3   17                                                       
CONECT    3    2    1    4                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1                                                            
CONECT    9    1                                                            
CONECT   10   11   18                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18    2                                                  
CONECT   18   17   10   13                                                  
CONECT   19   20   25   12                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   19                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
(S)-N-(1,2-Dicarboxyethyl)-adenosine	ChEBI
6-(1,2-Dicarboxyethylamino)-9-beta-D-ribofuranosylpurine	ChEBI
N-(9-beta-D-Ribofuranosyl-9H-purin-6-yl)-L-aspartic acid	ChEBI
N-9-Ribofuranosyl-9H-purin-6-yl-aspartic acid	ChEBI
Succinoadenosine	ChEBI
6-(1,2-Dicarboxyethylamino)-9-b-D-ribofuranosylpurine	Generator
6-(1,2-Dicarboxyethylamino)-9-β-D-ribofuranosylpurine	Generator
N-(9-b-D-Ribofuranosyl-9H-purin-6-yl)-L-aspartate	Generator
N-(9-b-D-Ribofuranosyl-9H-purin-6-yl)-L-aspartic acid	Generator
N-(9-beta-D-Ribofuranosyl-9H-purin-6-yl)-L-aspartate	Generator
N-(9-Β-D-ribofuranosyl-9H-purin-6-yl)-L-aspartate	Generator
N-(9-Β-D-ribofuranosyl-9H-purin-6-yl)-L-aspartic acid	Generator
N-9-Ribofuranosyl-9H-purin-6-yl-aspartate	Generator
6-(1,2-Dicarboxyethylamino)-9-beta-delta-ribofuranosylpurine	HMDB
N-(9-beta-delta-Ribofuranosyl-9H-purin-6-yl)-L-aspartate	HMDB
N-(9-beta-delta-Ribofuranosyl-9H-purin-6-yl)-L-aspartic acid	HMDB

Chemical Formula

C₁₄H₁₇N₅O₈

Average Mass

383.3135 Da

Monoisotopic Mass

383.10771 Da

IUPAC Name

(2S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid

Traditional Name

atp - adenosine triphosphate

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N[C@@H](CC(O)=O)C(O)=O)N=CN=C12

InChI Identifier

InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13+/m0/s1

InChI Key

VKGZCEJTCKHMRL-VWJPMABRSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Penicillium chrysogenum	LOTUS Database	35616633
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Zea mays	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Aspartic acid or derivatives
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Alpha-amino acid or derivatives
Pentose monosaccharide
L-alpha-amino acid
Imidazopyrimidine
Purine
Aminopyrimidine
Secondary aliphatic/aromatic amine
N-substituted imidazole
Monosaccharide
Pyrimidine
Dicarboxylic acid or derivatives
Imidolactam
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Azole
Amino acid or derivatives
Secondary alcohol
Amino acid
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic oxide
Primary alcohol
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

adenosines (CHEBI:71169 )
L-aspartic acid derivative (CHEBI:71169 )
amino dicarboxylic acid (CHEBI:71169 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.3	ALOGPS
logP	-3.9	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	4.58	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.15 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	85.3 m³·mol⁻¹	ChemAxon
Polarizability	34.83 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0000912

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022314

KNApSAcK ID

Not Available

Chemspider ID

17216022

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5867

PubChem Compound

20849086

PDB ID

Not Available

ChEBI ID

71169

Good Scents ID

Not Available

References

General References

Marinaki AM, Champion M, Kurian MA, Simmonds HA, Marie S, Vincent MF, van den Berghe G, Duley JA, Fairbanks LD: Adenylosuccinate lyase deficiency--first British case. Nucleosides Nucleotides Nucleic Acids. 2004 Oct;23(8-9):1231-3. [PubMed:15571235 ]
Zikanova M, Krijt J, Hartmannova H, Kmoch S: Preparation of 5-amino-4-imidazole-N-succinocarboxamide ribotide, 5-amino-4-imidazole-N-succinocarboxamide riboside and succinyladenosine, compounds usable in diagnosis and research of adenylosuccinate lyase deficiency. J Inherit Metab Dis. 2005;28(4):493-9. doi: 10.1007/s10545-005-0493-z. [PubMed:15902552 ]

Showing NP-Card for Succinyladenosine (NP0086666)

MOL for NP0086666 (Succinyladenosine)

3D MOL for NP0086666 (Succinyladenosine)

3D SDF for NP0086666 (Succinyladenosine)

3D-SDF for NP0086666 (Succinyladenosine)

PDB for NP0086666 (Succinyladenosine)

3D PDB for NP0086666 (Succinyladenosine)

SMILES for NP0086666 (Succinyladenosine)

INCHI for NP0086666 (Succinyladenosine)

Structure for NP0086666 (Succinyladenosine)

3D Structure for NP0086666 (Succinyladenosine)