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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:54:31 UTC

Update Date

2022-09-22 17:44:25 UTC

HMDB ID

HMDB0255303

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N6-Succinyl Adenosine

Description

2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid 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. Based on a literature review very few articles have been published on 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N6-succinyl adenosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N6-Succinyl Adenosine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310071713052D          

 27 29  0  0  0  0            999 V2000
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832   -0.8668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -2.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -2.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -0.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 15  3  2  0  0  0  0
 15 11  1  0  0  0  0
 16  3  1  0  0  0  0
 16 12  2  0  0  0  0
 17  4  2  0  0  0  0
 17  8  1  0  0  0  0
 18  5  1  0  0  0  0
 18 11  1  0  0  0  0
 19  4  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  2  1  0  0  0  0
 21  7  2  0  0  0  0
 22  7  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 14  2  0  0  0  0
 26 14  1  0  0  0  0
 27  6  1  0  0  0  0
 27 13  1  0  0  0  0
M  END

HMDB0255303
     RDKit          3D
N6-Succinyl Adenosine
 44 46  0  0  0  0  0  0  0  0999 V2000
    6.8800    0.1802    0.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -0.7365    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794   -1.8606    1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -0.7145    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450    0.4717   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    0.3859   -1.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    0.4597   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    0.6320    0.9805 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    0.7184    1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    0.6279    1.3073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    0.4528   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    0.3678   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754    0.1980   -2.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    0.1766   -2.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    0.3349   -0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    0.3813   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -0.1103   -1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243   -0.2941   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494    0.9773   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8496    0.7543    0.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089   -0.7673    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8268    0.0394    2.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -0.5555    0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -1.7384    0.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602    0.6259   -1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    0.6376   -2.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7262    0.7599   -1.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606   -2.3305    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -1.6151   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -0.8631    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130    1.3883   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    0.2659   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    0.8578    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    0.0540   -2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    1.3867    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6029   -1.0323   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0391    1.3866   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    1.7361    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6541    1.0429    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   -1.8224    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032   -0.3009    2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771   -0.0233    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460   -2.0993   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    0.0768   -2.0606 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  0
  6 32  1  0
  9 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
M  END


  Mrv1652310071713052D          

 27 29  0  0  0  0            999 V2000
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832   -0.8668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -2.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -2.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -0.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 15  3  2  0  0  0  0
 15 11  1  0  0  0  0
 16  3  1  0  0  0  0
 16 12  2  0  0  0  0
 17  4  2  0  0  0  0
 17  8  1  0  0  0  0
 18  5  1  0  0  0  0
 18 11  1  0  0  0  0
 19  4  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  2  1  0  0  0  0
 21  7  2  0  0  0  0
 22  7  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 14  2  0  0  0  0
 26 14  1  0  0  0  0
 27  6  1  0  0  0  0
 27 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255303

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C1O)N1C=NC2=C(NC(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)

> <INCHI_KEY>
VKGZCEJTCKHMRL-UHFFFAOYSA-N

> <FORMULA>
C14H17N5O8

> <MOLECULAR_WEIGHT>
383.317

> <EXACT_MASS>
383.107712527

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.84277011777556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-3.3072243435151822

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.9341920327908

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9935478965830202

> <JCHEM_PKA_STRONGEST_BASIC>
3.8055920178089444

> <JCHEM_POLAR_SURFACE_AREA>
200.14999999999998

> <JCHEM_REFRACTIVITY>
85.30289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.62e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255303
     RDKit          3D
N6-Succinyl Adenosine
 44 46  0  0  0  0  0  0  0  0999 V2000
    6.8800    0.1802    0.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -0.7365    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794   -1.8606    1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -0.7145    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450    0.4717   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    0.3859   -1.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    0.4597   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    0.6320    0.9805 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    0.7184    1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    0.6279    1.3073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    0.4528   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    0.3678   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754    0.1980   -2.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    0.1766   -2.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    0.3349   -0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    0.3813   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -0.1103   -1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243   -0.2941   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494    0.9773   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8496    0.7543    0.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089   -0.7673    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8268    0.0394    2.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -0.5555    0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -1.7384    0.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602    0.6259   -1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    0.6376   -2.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7262    0.7599   -1.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606   -2.3305    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -1.6151   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -0.8631    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130    1.3883   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    0.2659   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    0.8578    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    0.0540   -2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    1.3867    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6029   -1.0323   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0391    1.3866   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    1.7361    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6541    1.0429    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   -1.8224    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032   -0.3009    2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771   -0.0233    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460   -2.0993   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    0.0768   -2.0606 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  0
  6 32  1  0
  9 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
M  END

HEADER    PROTEIN                                 07-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-OCT-17         0                                  
HETATM    1  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.869  -0.713   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.852   0.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.463  -1.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.142  -2.846   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.611  -3.007   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.984  -1.600   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -0.320  -0.034   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       2.667  -1.540   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -2.478  -1.280   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -9.115  -1.618   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.173  -3.990   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.841  -4.340   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.129  -0.569   0.000  0.00  0.00           O+0
CONECT    1    5    7                                                       
CONECT    2    6   20                                                       
CONECT    3   15   16                                                       
CONECT    4   17   19                                                       
CONECT    5    1   14   18                                                  
CONECT    6    2    9   27                                                  
CONECT    7    1   21   22                                                  
CONECT    8   11   12   17                                                  
CONECT    9    6   10   23                                                  
CONECT   10    9   13   24                                                  
CONECT   11    8   15   18                                                  
CONECT   12    8   16   19                                                  
CONECT   13   10   19   27                                                  
CONECT   14    5   25   26                                                  
CONECT   15    3   11                                                       
CONECT   16    3   12                                                       
CONECT   17    4    8                                                       
CONECT   18    5   11                                                       
CONECT   19    4   12   13                                                  
CONECT   20    2                                                            
CONECT   21    7                                                            
CONECT   22    7                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   14                                                            
CONECT   26   14                                                            
CONECT   27    6   13                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0255303
HETATM    1  O1  UNL     1       6.880   0.180   0.771  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.042  -0.736   0.863  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.379  -1.861   1.613  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.724  -0.714   0.234  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.445   0.472  -0.632  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.089   0.386  -1.173  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.964   0.460  -0.333  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.111   0.632   0.980  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.065   0.718   1.815  1.00  0.00           C  
HETATM   10  N3  UNL     1      -0.173   0.628   1.307  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.421   0.453  -0.012  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.695   0.368  -0.847  1.00  0.00           C  
HETATM   13  N4  UNL     1       0.175   0.198  -2.085  1.00  0.00           N  
HETATM   14  C8  UNL     1      -1.174   0.177  -2.038  1.00  0.00           C  
HETATM   15  N5  UNL     1      -1.535   0.335  -0.753  1.00  0.00           N  
HETATM   16  C9  UNL     1      -2.865   0.381  -0.199  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.827  -0.110  -1.030  1.00  0.00           O  
HETATM   18  C10 UNL     1      -4.924  -0.294  -0.204  1.00  0.00           C  
HETATM   19  C11 UNL     1      -5.749   0.977  -0.060  1.00  0.00           C  
HETATM   20  O4  UNL     1      -6.850   0.754   0.778  1.00  0.00           O  
HETATM   21  C12 UNL     1      -4.409  -0.767   1.119  1.00  0.00           C  
HETATM   22  O5  UNL     1      -4.827   0.039   2.174  1.00  0.00           O  
HETATM   23  C13 UNL     1      -2.906  -0.555   0.985  1.00  0.00           C  
HETATM   24  O6  UNL     1      -2.231  -1.738   0.758  1.00  0.00           O  
HETATM   25  C14 UNL     1       5.360   0.626  -1.780  1.00  0.00           C  
HETATM   26  O7  UNL     1       4.849   0.638  -2.948  1.00  0.00           O  
HETATM   27  O8  UNL     1       6.726   0.760  -1.705  1.00  0.00           O  
HETATM   28  H1  UNL     1       7.261  -2.330   1.418  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.683  -1.615  -0.457  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.894  -0.863   0.977  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.513   1.388  -0.006  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.932   0.266  -2.211  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.226   0.858   2.871  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.823   0.054  -2.889  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.152   1.387   0.147  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.603  -1.032  -0.690  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.039   1.387  -1.028  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.120   1.736   0.447  1.00  0.00           H  
HETATM   39  H12 UNL     1      -7.654   1.043   0.282  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.681  -1.822   1.241  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.603  -0.301   2.652  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.477  -0.023   1.849  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.346  -2.099  -0.143  1.00  0.00           H  
HETATM   44  H17 UNL     1       7.376   0.077  -2.061  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

HMDB0255303
     RDKit          3D
N6-Succinyl Adenosine
 44 46  0  0  0  0  0  0  0  0999 V2000
    6.8800    0.1802    0.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -0.7365    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794   -1.8606    1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -0.7145    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450    0.4717   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    0.3859   -1.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    0.4597   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    0.6320    0.9805 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    0.7184    1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    0.6279    1.3073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    0.4528   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    0.3678   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754    0.1980   -2.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    0.1766   -2.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    0.3349   -0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    0.3813   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -0.1103   -1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243   -0.2941   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494    0.9773   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8496    0.7543    0.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089   -0.7673    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8268    0.0394    2.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -0.5555    0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -1.7384    0.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602    0.6259   -1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    0.6376   -2.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7262    0.7599   -1.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606   -2.3305    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -1.6151   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -0.8631    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130    1.3883   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    0.2659   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    0.8578    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    0.0540   -2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    1.3867    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6029   -1.0323   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0391    1.3866   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    1.7361    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6541    1.0429    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   -1.8224    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032   -0.3009    2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771   -0.0233    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460   -2.0993   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    0.0768   -2.0606 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  0
  6 32  1  0
  9 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioate	Generator
Succinyladenosine	MeSH

Chemical Formula

C₁₄H₁₇N₅O₈

Average Molecular Weight

383.317

Monoisotopic Molecular Weight

383.107712527

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1O)N1C=NC2=C(NC(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)

InChI Key

VKGZCEJTCKHMRL-UHFFFAOYSA-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
Imidazopyrimidine
Purine
Aminopyrimidine
N-substituted imidazole
Monosaccharide
Dicarboxylic acid or derivatives
Imidolactam
Pyrimidine
Azole
Imidazole
Oxolane
Heteroaromatic compound
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Primary alcohol
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.3	ALOGPS
logP	-3.3	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	3.81	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	34.84 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
DeepCCS	[M-2H]-	214.046	30932474
DeepCCS	[M+Na]+	190.239	30932474
AllCCS	[M+H]+	184.0	32859911
AllCCS	[M+H-H2O]+	181.5	32859911
AllCCS	[M+NH4]+	186.3	32859911
AllCCS	[M+Na]+	187.0	32859911
AllCCS	[M-H]-	182.3	32859911
AllCCS	[M+Na-2H]-	182.0	32859911
AllCCS	[M+HCOO]-	181.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N6-Succinyl Adenosine	OCC1OC(C(O)C1O)N1C=NC2=C(NC(CC(O)=O)C(O)=O)N=CN=C12	4136.0	Standard polar	33892256
N6-Succinyl Adenosine	OCC1OC(C(O)C1O)N1C=NC2=C(NC(CC(O)=O)C(O)=O)N=CN=C12	4136.3	Standard polar	33892256
N6-Succinyl Adenosine	OCC1OC(C(O)C1O)N1C=NC2=C(NC(CC(O)=O)C(O)=O)N=CN=C12	2436.9	Standard non polar	33892256
N6-Succinyl Adenosine	OCC1OC(C(O)C1O)N1C=NC2=C(NC(CC(O)=O)C(O)=O)N=CN=C12	2437.0	Standard non polar	33892256
N6-Succinyl Adenosine	OCC1OC(C(O)C1O)N1C=NC2=C(NC(CC(O)=O)C(O)=O)N=CN=C12	3542.1	Semi standard non polar	33892256
N6-Succinyl Adenosine	OCC1OC(C(O)C1O)N1C=NC2=C(NC(CC(O)=O)C(O)=O)N=CN=C12	3541.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N6-Succinyl Adenosine,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(NC(CC(=O)O)C(=O)O)N=CN=C32)C1O	3603.3	Semi standard non polar	33892256
N6-Succinyl Adenosine,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(NC(CC(=O)O)C(=O)O)N=CN=C32)C1O	3207.8	Standard non polar	33892256
N6-Succinyl Adenosine,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(NC(CC(=O)O)C(=O)O)N=CN=C32)C1O	6615.5	Standard polar	33892256
N6-Succinyl Adenosine,1TMS,isomer #4	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)C(=O)O	3531.6	Semi standard non polar	33892256
N6-Succinyl Adenosine,1TMS,isomer #4	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)C(=O)O	3306.2	Standard non polar	33892256
N6-Succinyl Adenosine,1TMS,isomer #4	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)C(=O)O	6921.2	Standard polar	33892256
N6-Succinyl Adenosine,2TMS,isomer #10	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O)C(=O)O	3432.1	Semi standard non polar	33892256
N6-Succinyl Adenosine,2TMS,isomer #10	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O)C(=O)O	3270.8	Standard non polar	33892256
N6-Succinyl Adenosine,2TMS,isomer #10	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O)C(=O)O	6050.1	Standard polar	33892256
N6-Succinyl Adenosine,2TMS,isomer #13	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)C(=O)O[Si](C)(C)C	3388.1	Semi standard non polar	33892256
N6-Succinyl Adenosine,2TMS,isomer #13	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)C(=O)O[Si](C)(C)C	3259.3	Standard non polar	33892256
N6-Succinyl Adenosine,2TMS,isomer #13	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)C(=O)O[Si](C)(C)C	6156.4	Standard polar	33892256
N6-Succinyl Adenosine,2TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)[Si](C)(C)C	3368.4	Semi standard non polar	33892256
N6-Succinyl Adenosine,2TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)[Si](C)(C)C	3295.0	Standard non polar	33892256
N6-Succinyl Adenosine,2TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)[Si](C)(C)C	5810.2	Standard polar	33892256
N6-Succinyl Adenosine,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN=C32)C(O)C1O	3307.3	Semi standard non polar	33892256
N6-Succinyl Adenosine,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN=C32)C(O)C1O	3275.8	Standard non polar	33892256
N6-Succinyl Adenosine,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN=C32)C(O)C1O	5567.5	Standard polar	33892256
N6-Succinyl Adenosine,3TMS,isomer #20	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)[Si](C)(C)C	3281.7	Semi standard non polar	33892256
N6-Succinyl Adenosine,3TMS,isomer #20	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)[Si](C)(C)C	3346.4	Standard non polar	33892256
N6-Succinyl Adenosine,3TMS,isomer #20	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)[Si](C)(C)C	5290.9	Standard polar	33892256
N6-Succinyl Adenosine,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O[Si](C)(C)C)C(=O)O)N=CN=C32)C(O)C1O[Si](C)(C)C	3308.9	Semi standard non polar	33892256
N6-Succinyl Adenosine,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O[Si](C)(C)C)C(=O)O)N=CN=C32)C(O)C1O[Si](C)(C)C	3278.4	Standard non polar	33892256
N6-Succinyl Adenosine,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O[Si](C)(C)C)C(=O)O)N=CN=C32)C(O)C1O[Si](C)(C)C	5495.7	Standard polar	33892256
N6-Succinyl Adenosine,3TMS,isomer #6	C[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O)C(=O)O[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3306.7	Semi standard non polar	33892256
N6-Succinyl Adenosine,3TMS,isomer #6	C[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O)C(=O)O[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3224.1	Standard non polar	33892256
N6-Succinyl Adenosine,3TMS,isomer #6	C[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O)C(=O)O[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	5413.9	Standard polar	33892256
N6-Succinyl Adenosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3246.8	Semi standard non polar	33892256
N6-Succinyl Adenosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3254.8	Standard non polar	33892256
N6-Succinyl Adenosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	5071.9	Standard polar	33892256
N6-Succinyl Adenosine,4TMS,isomer #11	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3240.9	Semi standard non polar	33892256
N6-Succinyl Adenosine,4TMS,isomer #11	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3227.7	Standard non polar	33892256
N6-Succinyl Adenosine,4TMS,isomer #11	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4954.5	Standard polar	33892256
N6-Succinyl Adenosine,4TMS,isomer #7	C[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O)C(=O)O[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3234.3	Semi standard non polar	33892256
N6-Succinyl Adenosine,4TMS,isomer #7	C[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O)C(=O)O[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3212.6	Standard non polar	33892256
N6-Succinyl Adenosine,4TMS,isomer #7	C[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O)C(=O)O[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4877.0	Standard polar	33892256
N6-Succinyl Adenosine,5TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3213.4	Semi standard non polar	33892256
N6-Succinyl Adenosine,5TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3297.5	Standard non polar	33892256
N6-Succinyl Adenosine,5TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	4409.7	Standard polar	33892256
N6-Succinyl Adenosine,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3211.4	Semi standard non polar	33892256
N6-Succinyl Adenosine,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3254.6	Standard non polar	33892256
N6-Succinyl Adenosine,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3995.3	Standard polar	33892256
N6-Succinyl Adenosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(NC(CC(=O)O)C(=O)O)N=CN=C21	3835.3	Semi standard non polar	33892256
N6-Succinyl Adenosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(NC(CC(=O)O)C(=O)O)N=CN=C21	3432.4	Standard non polar	33892256
N6-Succinyl Adenosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(NC(CC(=O)O)C(=O)O)N=CN=C21	6442.3	Standard polar	33892256
N6-Succinyl Adenosine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	3883.6	Semi standard non polar	33892256
N6-Succinyl Adenosine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	3653.0	Standard non polar	33892256
N6-Succinyl Adenosine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	5702.2	Standard polar	33892256
N6-Succinyl Adenosine,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)[Si](C)(C)C(C)(C)C	3851.6	Semi standard non polar	33892256
N6-Succinyl Adenosine,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)[Si](C)(C)C(C)(C)C	3732.4	Standard non polar	33892256
N6-Succinyl Adenosine,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O)[Si](C)(C)C(C)(C)C	5542.4	Standard polar	33892256
N6-Succinyl Adenosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3865.4	Semi standard non polar	33892256
N6-Succinyl Adenosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3686.7	Standard non polar	33892256
N6-Succinyl Adenosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	5794.6	Standard polar	33892256
N6-Succinyl Adenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3936.3	Semi standard non polar	33892256
N6-Succinyl Adenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3887.6	Standard non polar	33892256
N6-Succinyl Adenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	5361.4	Standard polar	33892256
N6-Succinyl Adenosine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3946.0	Semi standard non polar	33892256
N6-Succinyl Adenosine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3894.9	Standard non polar	33892256
N6-Succinyl Adenosine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5073.2	Standard polar	33892256
N6-Succinyl Adenosine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3949.9	Semi standard non polar	33892256
N6-Succinyl Adenosine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3889.4	Standard non polar	33892256
N6-Succinyl Adenosine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	5040.0	Standard polar	33892256
N6-Succinyl Adenosine,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3944.4	Semi standard non polar	33892256
N6-Succinyl Adenosine,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3877.1	Standard non polar	33892256
N6-Succinyl Adenosine,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4999.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0l6r-8129000000-a61f85c8b0714ae949d3	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-04	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 - N6-Succinyl Adenosine 10V, Positive-QTOF	splash10-0fsi-0097000000-a6491989a21558a38e17	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-Succinyl Adenosine 20V, Positive-QTOF	splash10-0f8c-0290000000-39dbdd0e0092d706cdb3	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-Succinyl Adenosine 40V, Positive-QTOF	splash10-0ue9-1390000000-1f4159abb0ca48bd2ce7	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-Succinyl Adenosine 10V, Negative-QTOF	splash10-001i-0079000000-79b7217093a13f58c541	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-Succinyl Adenosine 20V, Negative-QTOF	splash10-0udi-0191000000-d3ec2adaa44c571831df	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-Succinyl Adenosine 40V, Negative-QTOF	splash10-0zgi-1290000000-81a1a9c235bfcff220a7	2018-04-06	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21428964

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14803430

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N6-Succinyl Adenosine (HMDB0255303)

MOL for HMDB0255303 (N6-Succinyl Adenosine)

3D MOL for HMDB0255303 (N6-Succinyl Adenosine)

3D SDF for HMDB0255303 (N6-Succinyl Adenosine)

3D-SDF for HMDB0255303 (N6-Succinyl Adenosine)

PDB for HMDB0255303 (N6-Succinyl Adenosine)

3D PDB for HMDB0255303 (N6-Succinyl Adenosine)

SMILES for HMDB0255303 (N6-Succinyl Adenosine)

INCHI for HMDB0255303 (N6-Succinyl Adenosine)

Structure for HMDB0255303 (N6-Succinyl Adenosine)

3D Structure for HMDB0255303 (N6-Succinyl Adenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra