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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:44:40 UTC

HMDB ID

HMDB0000912

Secondary Accession Numbers

HMDB00912

Metabolite Identification

Common Name

Succinyladenosine

Description

Succinyladenosine (SAdo) is one of the dephosphorylated enzyme substrate that accumulates in body fluids of patients with adenylosuccinate lyase (ADSL) deficiency, the other being 5-amino-4-imidazole-N-succinocarboxamide riboside (SAICAr). ADSL is an inherited metabolic disease characterized by various degrees of psychomotor retardation (PMID 15902552 ). The severity of the clinical presentation correlates with a low S-Ado/SAICAr ratio in body fluids (PMID: 15571235 ). Normally Succinyladenosine is not found in blood or CSF but may be detected in trace amounts in urine (OMIM 103050 ). Succinyladenosine is also found to be associated with fumarase deficiency, another inborn error of metabolism.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D 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

HMDB0000912
     RDKit          3D
Succinyladenosine
 44 46  0  0  0  0  0  0  0  0999 V2000
   -3.9107    1.2744   -1.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9965    1.0322   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1080    1.7622   -1.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890   -0.0152   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046    0.5001    1.2625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1199    0.8631    1.1248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.1137    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -1.3908    0.4860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -2.2990    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -1.9595   -0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -0.7003    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    0.2202    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    1.3923    0.7751 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    1.1974    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -0.0756    0.1764 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791   -0.7111   -0.1797 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373   -0.3181    0.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278   -0.0682   -0.1680 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7364    0.8316    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8032    1.0242   -0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    0.6182   -1.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9537    0.7323   -2.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -0.3231   -1.6166 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3385   -1.4717   -2.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6257   -0.5605    2.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -1.0207    2.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8753   -1.0735    2.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0128    1.3264   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525   -0.9403   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1712   -0.1935    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1397    1.3841    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992    1.8334    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107   -3.3317   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    1.9423    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -1.7991   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -0.9896   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632    1.7689    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640    0.2720    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289    0.1782   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    1.5955   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.6425   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    0.1896   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -2.2161   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5274   -0.5570    3.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  2  0
 25 27  1  0
 12  7  1  0
 23 16  1  0
 15 11  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  1
  6 32  1  0
  9 33  1  0
 14 34  1  0
 16 35  1  6
 18 36  1  6
 19 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  1
 22 41  1  0
 23 42  1  6
 24 43  1  0
 27 44  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>
HMDB0000912

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0000912
     RDKit          3D
Succinyladenosine
 44 46  0  0  0  0  0  0  0  0999 V2000
   -3.9107    1.2744   -1.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9965    1.0322   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1080    1.7622   -1.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890   -0.0152   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046    0.5001    1.2625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1199    0.8631    1.1248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.1137    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -1.3908    0.4860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -2.2990    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -1.9595   -0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -0.7003    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    0.2202    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    1.3923    0.7751 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    1.1974    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -0.0756    0.1764 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791   -0.7111   -0.1797 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373   -0.3181    0.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278   -0.0682   -0.1680 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7364    0.8316    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8032    1.0242   -0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    0.6182   -1.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9537    0.7323   -2.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -0.3231   -1.6166 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3385   -1.4717   -2.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6257   -0.5605    2.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -1.0207    2.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8753   -1.0735    2.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0128    1.3264   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525   -0.9403   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1712   -0.1935    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1397    1.3841    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992    1.8334    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107   -3.3317   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    1.9423    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -1.7991   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -0.9896   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632    1.7689    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640    0.2720    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289    0.1782   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    1.5955   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.6425   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    0.1896   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -2.2161   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5274   -0.5570    3.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  2  0
 25 27  1  0
 12  7  1  0
 23 16  1  0
 15 11  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  1
  6 32  1  0
  9 33  1  0
 14 34  1  0
 16 35  1  6
 18 36  1  6
 19 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  1
 22 41  1  0
 23 42  1  6
 24 43  1  0
 27 44  1  0
M  END

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

COMPND    HMDB0000912
HETATM    1  O1  UNL     1      -3.911   1.274  -1.670  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.997   1.032  -1.104  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.108   1.762  -1.494  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.089  -0.015  -0.039  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.505   0.500   1.262  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.120   0.863   1.125  1.00  0.00           N  
HETATM    7  C4  UNL     1      -2.174  -0.114   0.738  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.492  -1.391   0.486  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.572  -2.299   0.120  1.00  0.00           C  
HETATM   10  N3  UNL     1      -0.277  -1.959  -0.010  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.128  -0.700   0.224  1.00  0.00           C  
HETATM   12  C7  UNL     1      -0.819   0.220   0.597  1.00  0.00           C  
HETATM   13  N4  UNL     1      -0.206   1.392   0.775  1.00  0.00           N  
HETATM   14  C8  UNL     1       1.096   1.197   0.516  1.00  0.00           C  
HETATM   15  N5  UNL     1       1.330  -0.076   0.176  1.00  0.00           N  
HETATM   16  C9  UNL     1       2.579  -0.711  -0.180  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.637  -0.318   0.626  1.00  0.00           O  
HETATM   18  C10 UNL     1       4.728  -0.068  -0.168  1.00  0.00           C  
HETATM   19  C11 UNL     1       5.736   0.832   0.488  1.00  0.00           C  
HETATM   20  O4  UNL     1       6.803   1.024  -0.404  1.00  0.00           O  
HETATM   21  C12 UNL     1       4.096   0.618  -1.361  1.00  0.00           C  
HETATM   22  O5  UNL     1       4.954   0.732  -2.431  1.00  0.00           O  
HETATM   23  C13 UNL     1       2.937  -0.323  -1.617  1.00  0.00           C  
HETATM   24  O6  UNL     1       3.338  -1.472  -2.263  1.00  0.00           O  
HETATM   25  C14 UNL     1      -4.626  -0.560   2.277  1.00  0.00           C  
HETATM   26  O7  UNL     1      -3.629  -1.021   2.872  1.00  0.00           O  
HETATM   27  O8  UNL     1      -5.875  -1.074   2.595  1.00  0.00           O  
HETATM   28  H1  UNL     1      -7.013   1.326  -1.540  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.653  -0.940  -0.403  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.171  -0.193   0.162  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.140   1.384   1.530  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.799   1.833   1.303  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.911  -3.332  -0.069  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.889   1.942   0.563  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.458  -1.799  -0.050  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.204  -0.990  -0.542  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.263   1.769   0.772  1.00  0.00           H  
HETATM   38  H11 UNL     1       6.164   0.272   1.351  1.00  0.00           H  
HETATM   39  H12 UNL     1       7.129   0.178  -0.757  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.669   1.596  -1.035  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.780   1.642  -2.834  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.091   0.190  -2.112  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.603  -2.216  -1.660  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.527  -0.557   3.181  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   28
CONECT    4    5   29   30
CONECT    5    6   25   31
CONECT    6    7   32
CONECT    7    8    8   12
CONECT    8    9
CONECT    9   10   10   33
CONECT   10   11
CONECT   11   12   12   15
CONECT   12   13
CONECT   13   14   14
CONECT   14   15   34
CONECT   15   16
CONECT   16   17   23   35
CONECT   17   18
CONECT   18   19   21   36
CONECT   19   20   37   38
CONECT   20   39
CONECT   21   22   23   40
CONECT   22   41
CONECT   23   24   42
CONECT   24   43
CONECT   25   26   26   27
CONECT   27   44
END

HMDB0000912
     RDKit          3D
Succinyladenosine
 44 46  0  0  0  0  0  0  0  0999 V2000
   -3.9107    1.2744   -1.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9965    1.0322   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1080    1.7622   -1.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890   -0.0152   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046    0.5001    1.2625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1199    0.8631    1.1248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.1137    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -1.3908    0.4860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -2.2990    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -1.9595   -0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -0.7003    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    0.2202    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    1.3923    0.7751 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    1.1974    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -0.0756    0.1764 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791   -0.7111   -0.1797 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373   -0.3181    0.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278   -0.0682   -0.1680 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7364    0.8316    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8032    1.0242   -0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    0.6182   -1.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9537    0.7323   -2.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -0.3231   -1.6166 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3385   -1.4717   -2.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6257   -0.5605    2.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -1.0207    2.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8753   -1.0735    2.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0128    1.3264   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525   -0.9403   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1712   -0.1935    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1397    1.3841    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992    1.8334    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107   -3.3317   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    1.9423    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -1.7991   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -0.9896   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632    1.7689    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640    0.2720    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289    0.1782   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    1.5955   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.6425   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    0.1896   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -2.2161   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5274   -0.5570    3.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  2  0
 25 27  1  0
 12  7  1  0
 23 16  1  0
 15 11  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  1
  6 32  1  0
  9 33  1  0
 14 34  1  0
 16 35  1  6
 18 36  1  6
 19 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  1
 22 41  1  0
 23 42  1  6
 24 43  1  0
 27 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

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 Molecular Weight

383.3135

Monoisotopic Molecular Weight

383.107712545

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

4542-23-8

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

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 )

Ontology

Physiological effect

Health effect

Autism (HMDB: HMDB0000912)

Placenta (HMDB: HMDB0000912)

Non-excretory biofluid

Biofluid or Excreta

Cerebrospinal Fluid (CSF) (PMID: 15571235)
Blood (PMID: 6150139)

Excreta

Biofluid or Excreta

Urine (PMID: 10102915)

Cellular substructure

Cytoplasm (HMDB: HMDB0000912)
Membrane (HMDB: HMDB0000912)

Source

Endogenous

Endogenous (HMDB: HMDB0000912)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Biochemical pathway

Disease pathway

Adenylosuccinate Lyase Deficiency (HMDB: HMDB0000912)

Role

Biological role

Metabolite (HMDB: HMDB0000912)
metabolite (HMDB: HMDB0000912)

Industrial application

Pharmaceutical industry

Biomarker

Adenylosuccinate lyase deficiency (MarkerDB: MDB00000282)
Fumarase deficiency (MarkerDB: MDB00000282)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	233 - 238 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.62 g/L	ALOGPS
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.505	31661259
DarkChem	[M-H]-	181.486	31661259
AllCCS	[M+H]+	183.9	32859911
AllCCS	[M-H]-	182.536	32859911
DeepCCS	[M-2H]-	207.428	30932474
DeepCCS	[M+Na]+	182.851	30932474
AllCCS	[M+H]+	183.9	32859911
AllCCS	[M+H-H2O]+	181.4	32859911
AllCCS	[M+NH4]+	186.2	32859911
AllCCS	[M+Na]+	186.9	32859911
AllCCS	[M-H]-	182.5	32859911
AllCCS	[M+Na-2H]-	182.2	32859911
AllCCS	[M+HCOO]-	181.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Succinyladenosine	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	4143.8	Standard polar	33892256
Succinyladenosine	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	2573.2	Standard non polar	33892256
Succinyladenosine	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	3573.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Succinyladenosine,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@H](O)[C@@H]1O	3473.5	Semi standard non polar	33892256
Succinyladenosine,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C21	3474.6	Semi standard non polar	33892256
Succinyladenosine,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@@H]1O	3483.6	Semi standard non polar	33892256
Succinyladenosine,1TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O	3425.4	Semi standard non polar	33892256
Succinyladenosine,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	3411.3	Semi standard non polar	33892256
Succinyladenosine,1TMS,isomer #6	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[C@@H](CC(=O)O)C(=O)O	3407.3	Semi standard non polar	33892256
Succinyladenosine,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN=C32)[C@H](O)[C@@H]1O	3314.2	Semi standard non polar	33892256
Succinyladenosine,2TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O)C(=O)O	3324.2	Semi standard non polar	33892256
Succinyladenosine,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O	3315.3	Semi standard non polar	33892256
Succinyladenosine,2TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@@H]1O	3346.3	Semi standard non polar	33892256
Succinyladenosine,2TMS,isomer #13	C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O[Si](C)(C)C	3293.1	Semi standard non polar	33892256
Succinyladenosine,2TMS,isomer #14	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[Si](C)(C)C	3274.1	Semi standard non polar	33892256
Succinyladenosine,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[Si](C)(C)C	3268.6	Semi standard non polar	33892256
Succinyladenosine,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3299.2	Semi standard non polar	33892256
Succinyladenosine,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3342.0	Semi standard non polar	33892256
Succinyladenosine,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3340.0	Semi standard non polar	33892256
Succinyladenosine,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3322.0	Semi standard non polar	33892256
Succinyladenosine,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@@H]1O[Si](C)(C)C	3374.0	Semi standard non polar	33892256
Succinyladenosine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C)C(=O)O	3313.8	Semi standard non polar	33892256
Succinyladenosine,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C	3302.2	Semi standard non polar	33892256
Succinyladenosine,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C21	3330.0	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3232.6	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3241.9	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #11	C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)O	3238.1	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3226.2	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	3266.4	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #14	C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3229.5	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #15	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3220.3	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3219.4	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #17	C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O)C(=O)O[Si](C)(C)C	3232.5	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #18	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	3235.1	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	3234.2	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3218.4	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #20	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[Si](C)(C)C	3208.6	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3206.0	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3223.6	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3199.5	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3191.3	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3218.2	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3260.0	Semi standard non polar	33892256
Succinyladenosine,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3235.3	Semi standard non polar	33892256
Succinyladenosine,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3208.5	Semi standard non polar	33892256
Succinyladenosine,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3216.2	Semi standard non polar	33892256
Succinyladenosine,4TMS,isomer #11	C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3207.4	Semi standard non polar	33892256
Succinyladenosine,4TMS,isomer #12	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3190.4	Semi standard non polar	33892256
Succinyladenosine,4TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3192.7	Semi standard non polar	33892256
Succinyladenosine,4TMS,isomer #14	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3208.2	Semi standard non polar	33892256
Succinyladenosine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	3212.9	Semi standard non polar	33892256
Succinyladenosine,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3206.2	Semi standard non polar	33892256
Succinyladenosine,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3201.2	Semi standard non polar	33892256
Succinyladenosine,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3177.8	Semi standard non polar	33892256
Succinyladenosine,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3183.5	Semi standard non polar	33892256
Succinyladenosine,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3176.2	Semi standard non polar	33892256
Succinyladenosine,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3166.0	Semi standard non polar	33892256
Succinyladenosine,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3180.3	Semi standard non polar	33892256
Succinyladenosine,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3172.4	Semi standard non polar	33892256
Succinyladenosine,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3215.4	Semi standard non polar	33892256
Succinyladenosine,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3210.4	Semi standard non polar	33892256
Succinyladenosine,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3205.0	Semi standard non polar	33892256
Succinyladenosine,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3197.4	Semi standard non polar	33892256
Succinyladenosine,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3206.3	Semi standard non polar	33892256
Succinyladenosine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3220.9	Semi standard non polar	33892256
Succinyladenosine,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3239.5	Semi standard non polar	33892256
Succinyladenosine,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3107.1	Standard non polar	33892256
Succinyladenosine,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4004.2	Standard polar	33892256
Succinyladenosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@H](O)[C@@H]1O	3699.3	Semi standard non polar	33892256
Succinyladenosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C21	3704.9	Semi standard non polar	33892256
Succinyladenosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@@H]1O	3709.5	Semi standard non polar	33892256
Succinyladenosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O	3679.2	Semi standard non polar	33892256
Succinyladenosine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	3661.1	Semi standard non polar	33892256
Succinyladenosine,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[C@@H](CC(=O)O)C(=O)O	3623.9	Semi standard non polar	33892256
Succinyladenosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N=CN=C32)[C@H](O)[C@@H]1O	3791.3	Semi standard non polar	33892256
Succinyladenosine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=O)O	3784.7	Semi standard non polar	33892256
Succinyladenosine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3770.4	Semi standard non polar	33892256
Succinyladenosine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	3783.8	Semi standard non polar	33892256
Succinyladenosine,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	3746.9	Semi standard non polar	33892256
Succinyladenosine,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3747.3	Semi standard non polar	33892256
Succinyladenosine,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3722.8	Semi standard non polar	33892256
Succinyladenosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3773.7	Semi standard non polar	33892256
Succinyladenosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3798.5	Semi standard non polar	33892256
Succinyladenosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3790.1	Semi standard non polar	33892256
Succinyladenosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3762.8	Semi standard non polar	33892256
Succinyladenosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	3806.4	Semi standard non polar	33892256
Succinyladenosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	3774.0	Semi standard non polar	33892256
Succinyladenosine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3761.4	Semi standard non polar	33892256
Succinyladenosine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN=C21	3775.0	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3866.3	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3893.6	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	3865.5	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3862.3	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	3912.5	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3854.5	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3885.3	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3872.3	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	3863.2	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3891.5	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3880.4	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3869.1	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3851.6	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3863.8	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3888.2	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3868.1	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3860.0	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3872.2	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3880.3	Semi standard non polar	33892256
Succinyladenosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3897.7	Semi standard non polar	33892256
Succinyladenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3991.6	Semi standard non polar	33892256
Succinyladenosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4004.4	Semi standard non polar	33892256
Succinyladenosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3986.7	Semi standard non polar	33892256
Succinyladenosine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3976.4	Semi standard non polar	33892256
Succinyladenosine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3985.4	Semi standard non polar	33892256
Succinyladenosine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3973.0	Semi standard non polar	33892256
Succinyladenosine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3964.7	Semi standard non polar	33892256
Succinyladenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3984.8	Semi standard non polar	33892256
Succinyladenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3970.1	Semi standard non polar	33892256
Succinyladenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3998.9	Semi standard non polar	33892256
Succinyladenosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3981.9	Semi standard non polar	33892256
Succinyladenosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3973.0	Semi standard non polar	33892256
Succinyladenosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3999.7	Semi standard non polar	33892256
Succinyladenosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3990.7	Semi standard non polar	33892256
Succinyladenosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3981.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0l6r-8129000000-a61f85c8b0714ae949d3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (4 TMS) - 70eV, Positive	splash10-0ac0-9610066000-c7055bad2597f21774ee	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyladenosine GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinyladenosine 10V, Positive-QTOF	splash10-0f89-0096000000-9b81fa7e1337be93a9f3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinyladenosine 20V, Positive-QTOF	splash10-0ue9-0291000000-44075e8e93da0ec9d2f4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinyladenosine 40V, Positive-QTOF	splash10-0ue9-1490000000-a88e52cec6ba27380289	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinyladenosine 10V, Negative-QTOF	splash10-0f89-0179000000-ce2528c4b8d13111f498	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinyladenosine 20V, Negative-QTOF	splash10-0udi-0191000000-17fff23d0573f012bc9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinyladenosine 40V, Negative-QTOF	splash10-0zgi-1290000000-dc5ba463b978c4180aab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinyladenosine 10V, Positive-QTOF	splash10-001i-0029000000-a86f22f01d7c9a417187	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinyladenosine 20V, Positive-QTOF	splash10-001i-0197000000-9173ddda3c1193d49021	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinyladenosine 40V, Positive-QTOF	splash10-0019-0950000000-ec04fb75a306974e5dd7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinyladenosine 10V, Negative-QTOF	splash10-03e9-0019000000-9f98332b939a6b04fe16	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinyladenosine 20V, Negative-QTOF	splash10-0kai-2169000000-a669a9e825855e307f25	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinyladenosine 40V, Negative-QTOF	splash10-001i-3790000000-751176ffe8aead5db910	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Urine

Tissue Locations

Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	0-34.6 umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	27504266	details
Urine	Detected and Quantified	0-30.2 umol/mmol creatinine	Infant (0-1 year old)	Not Specified	Normal	27504266	details
Urine	Detected and Quantified	<5 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Physician's Guide...	details
Urine	Detected and Quantified	<5 umol/mmol creatinine	Infant (0-1 year old)	Male	Normal	24182348	details
Urine	Detected and Quantified	0-21 umol/mmol creatinine	Children (1 - 18 years old)	Both	Normal	BC Children's Hos...	details
Urine	Detected and Quantified	<0.5 umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	30817767	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	7.1 +/- 5.2 uM	Infant (0-1 year old)	Both	Severe psychomotor delay and autism	6150139	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	477.0 uM	Adult (>18 years old)	Not Specified	Adenylosuccinate lyase deficiency	15571235	details
Urine	Detected and Quantified	96.6-281.9 umol/mmol creatinine	Infant (0-1 year old)	Both	Adenylosuccinase deficiency	27504266	details
Urine	Detected and Quantified	14.6 umol/mmol creatinine	Infant (0-1 year old)	Male	Fumarase deficiency	24182348	details
Urine	Detected and Quantified	14.200-24.400 umol/mmol creatinine	Infant (0-1 year old)	Male	Fumarase deficiency	24182348	details
Urine	Detected and Quantified	101-188 umol/mmol creatinine	Adult (>18 years old)	Both	Adenylosuccinate lyase (ASDL) deficiency	10102915	details

Associated Disorders and Diseases

Disease References

Autism
Jaeken J, Van den Berghe G: An infantile autistic syndrome characterised by the presence of succinylpurines in body fluids. Lancet. 1984 Nov 10;2(8411):1058-61. [PubMed:6150139 ]
Adenylosuccinate lyase deficiency
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 ] Wevers RA, Engelke UF, Moolenaar SH, Brautigam C, de Jong JG, Duran R, de Abreu RA, van Gennip AH: 1H-NMR spectroscopy of body fluids: inborn errors of purine and pyrimidine metabolism. Clin Chem. 1999 Apr;45(4):539-48. [PubMed:10102915 ] Donti TR, Cappuccio G, Hubert L, Neira J, Atwal PS, Miller MJ, Cardon AL, Sutton VR, Porter BE, Baumer FM, Wangler MF, Sun Q, Emrick LT, Elsea SH: Diagnosis of adenylosuccinate lyase deficiency by metabolomic profiling in plasma reveals a phenotypic spectrum. Mol Genet Metab Rep. 2016 Jul 27;8:61-6. doi: 10.1016/j.ymgmr.2016.07.007. eCollection 2016 Sep. [PubMed:27504266 ]
Fumarase deficiency
Tregoning S, Salter W, Thorburn DR, Durkie M, Panayi M, Wu JY, Easterbrook A, Coman DJ: Fumarase deficiency in dichorionic diamniotic twins. Twin Res Hum Genet. 2013 Dec;16(6):1117-20. doi: 10.1017/thg.2013.72. Epub 2013 Nov 4. [PubMed:24182348 ]

Associated OMIM IDs

209850 (Autism)
103050 (Adenylosuccinate lyase deficiency)
606812 (Fumarase deficiency)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000282

Good Scents ID

Not Available

References

Synthesis Reference

Buck, Ildiko; Reese, Colin B. An unambiguous synthesis of adenylosuccinic acid and its constituent nucleoside. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999) (1990), (11), 2937-42.

Material Safety Data Sheet (MSDS)

Not Available

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 ]
Tsuchiya H, Hayashi T, Tatsumi M, Hoshino Y, Ohtani S, Takagi N: High-performance liquid-chromatographic analysis for serotonin and tryptamine excreted in urine after oral loading with L-tryptophan. Clin Chem. 1989 Jan;35(1):43-7. [PubMed:2910580 ]
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. [PubMed:15902552 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Succinyladenosine (HMDB0000912)

MOL for HMDB0000912 (Succinyladenosine)

3D MOL for HMDB0000912 (Succinyladenosine)

3D SDF for HMDB0000912 (Succinyladenosine)

3D-SDF for HMDB0000912 (Succinyladenosine)

PDB for HMDB0000912 (Succinyladenosine)

3D PDB for HMDB0000912 (Succinyladenosine)

SMILES for HMDB0000912 (Succinyladenosine)

INCHI for HMDB0000912 (Succinyladenosine)

Structure for HMDB0000912 (Succinyladenosine)

3D Structure for HMDB0000912 (Succinyladenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra