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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:57:56 UTC

Update Date

2021-09-26 23:01:11 UTC

HMDB ID

HMDB0249997

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(4-Sulfophenyl)adenosine

Description

N-(4-Sulfophenyl)adenosine 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 a significant number of articles have been published on N-(4-Sulfophenyl)adenosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-sulfophenyl)adenosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-Sulfophenyl)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


  Mrv1652309112108582D          

 29 32  0  0  0  0            999 V2000
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -3.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END

HMDB0249997
     RDKit          3D
N-(4-Sulfophenyl)adenosine
 46 49  0  0  0  0  0  0  0  0999 V2000
    8.6422   -0.5122    1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8880    0.7262    0.6367 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.9684    1.7863    1.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5508    1.3166   -0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2297    0.2730    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -1.0005   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -1.3925   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870   -0.5137   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -0.9981   -0.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.2615   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    1.0121    0.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    1.7105    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    1.0587   -0.1779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -0.2303   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   -0.9309   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -2.1656   -1.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -2.2393   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -1.0613   -0.9085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023   -0.7746   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948    0.5529   -0.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    0.6717    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335    1.9859    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349    3.0088    0.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746   -0.5049    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565   -0.3218   -0.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -1.5873    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2620   -2.5746   -0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    0.7535    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142    1.1773    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3618    2.2735   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507   -1.7064   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845   -2.4106   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -2.0160   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    2.7498    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -3.1261   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590   -1.0483   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    0.5395    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0282    2.0543    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950    2.0306    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588    3.1835   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721   -0.7651    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1122    0.3255    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -1.9530    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005   -2.7574   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    1.4729    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    2.1889    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  8 28  1  0
 28 29  2  0
 29  5  1  0
 15 10  1  0
 26 19  1  0
 18 14  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 12 34  1  0
 17 35  1  0
 19 36  1  0
 21 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
M  END


  Mrv1652309112108582D          

 29 32  0  0  0  0            999 V2000
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -3.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249997

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NC1=CC=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N5O7S/c22-5-10-12(23)13(24)16(28-10)21-7-19-11-14(17-6-18-15(11)21)20-8-1-3-9(4-2-8)29(25,26)27/h1-4,6-7,10,12-13,16,22-24H,5H2,(H,17,18,20)(H,25,26,27)

> <INCHI_KEY>
ZUEJJBKBTNSMGJ-UHFFFAOYSA-N

> <FORMULA>
C16H17N5O7S

> <MOLECULAR_WEIGHT>
423.4

> <EXACT_MASS>
423.084869081

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
40.690880612742816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)benzene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-3.6360235998839707

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.43552875022067

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.313200663925538

> <JCHEM_PKA_STRONGEST_BASIC>
1.9401050492889538

> <JCHEM_POLAR_SURFACE_AREA>
179.92

> <JCHEM_REFRACTIVITY>
97.60389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249997
     RDKit          3D
N-(4-Sulfophenyl)adenosine
 46 49  0  0  0  0  0  0  0  0999 V2000
    8.6422   -0.5122    1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8880    0.7262    0.6367 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.9684    1.7863    1.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5508    1.3166   -0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2297    0.2730    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -1.0005   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -1.3925   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870   -0.5137   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -0.9981   -0.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.2615   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    1.0121    0.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    1.7105    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    1.0587   -0.1779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -0.2303   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   -0.9309   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -2.1656   -1.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -2.2393   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -1.0613   -0.9085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023   -0.7746   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948    0.5529   -0.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    0.6717    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335    1.9859    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349    3.0088    0.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746   -0.5049    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565   -0.3218   -0.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -1.5873    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2620   -2.5746   -0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    0.7535    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142    1.1773    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3618    2.2735   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507   -1.7064   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845   -2.4106   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -2.0160   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    2.7498    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -3.1261   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590   -1.0483   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    0.5395    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0282    2.0543    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950    2.0306    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588    3.1835   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721   -0.7651    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1122    0.3255    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -1.9530    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005   -2.7574   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    1.4729    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    2.1889    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  8 28  1  0
 28 29  2  0
 29  5  1  0
 15 10  1  0
 26 19  1  0
 18 14  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 12 34  1  0
 17 35  1  0
 19 36  1  0
 21 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.122   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.122   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.121   3.850   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.752  -3.186   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.846  -4.432   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.382  -3.956   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.382  -2.416   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.136  -4.862   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.297  -6.393   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.322  -5.897   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.292  -3.186   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      11.455   6.930   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0      12.789   7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.225   5.596   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.685   8.264   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   17                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   18                                                            
CONECT   26    3   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0249997
HETATM    1  O1  UNL     1       8.642  -0.512   1.029  1.00  0.00           O  
HETATM    2  S1  UNL     1       7.888   0.726   0.637  1.00  0.00           S  
HETATM    3  O2  UNL     1       7.968   1.786   1.682  1.00  0.00           O  
HETATM    4  O3  UNL     1       8.551   1.317  -0.785  1.00  0.00           O  
HETATM    5  C1  UNL     1       6.230   0.273   0.336  1.00  0.00           C  
HETATM    6  C2  UNL     1       5.934  -1.000  -0.072  1.00  0.00           C  
HETATM    7  C3  UNL     1       4.650  -1.392  -0.317  1.00  0.00           C  
HETATM    8  C4  UNL     1       3.587  -0.514  -0.161  1.00  0.00           C  
HETATM    9  N1  UNL     1       2.293  -0.998  -0.435  1.00  0.00           N  
HETATM   10  C5  UNL     1       1.097  -0.262  -0.334  1.00  0.00           C  
HETATM   11  N2  UNL     1       0.988   1.012   0.035  1.00  0.00           N  
HETATM   12  C6  UNL     1      -0.154   1.711   0.130  1.00  0.00           C  
HETATM   13  N3  UNL     1      -1.288   1.059  -0.178  1.00  0.00           N  
HETATM   14  C7  UNL     1      -1.277  -0.230  -0.561  1.00  0.00           C  
HETATM   15  C8  UNL     1      -0.104  -0.931  -0.654  1.00  0.00           C  
HETATM   16  N4  UNL     1      -0.373  -2.166  -1.049  1.00  0.00           N  
HETATM   17  C9  UNL     1      -1.698  -2.239  -1.203  1.00  0.00           C  
HETATM   18  N5  UNL     1      -2.274  -1.061  -0.908  1.00  0.00           N  
HETATM   19  C10 UNL     1      -3.702  -0.775  -0.965  1.00  0.00           C  
HETATM   20  O4  UNL     1      -3.895   0.553  -0.684  1.00  0.00           O  
HETATM   21  C11 UNL     1      -4.423   0.672   0.581  1.00  0.00           C  
HETATM   22  C12 UNL     1      -5.133   1.986   0.776  1.00  0.00           C  
HETATM   23  O5  UNL     1      -4.235   3.009   0.579  1.00  0.00           O  
HETATM   24  C13 UNL     1      -5.375  -0.505   0.654  1.00  0.00           C  
HETATM   25  O6  UNL     1      -6.456  -0.322  -0.214  1.00  0.00           O  
HETATM   26  C14 UNL     1      -4.493  -1.587   0.014  1.00  0.00           C  
HETATM   27  O7  UNL     1      -5.262  -2.575  -0.572  1.00  0.00           O  
HETATM   28  C15 UNL     1       3.915   0.754   0.248  1.00  0.00           C  
HETATM   29  C16 UNL     1       5.214   1.177   0.504  1.00  0.00           C  
HETATM   30  H1  UNL     1       8.362   2.273  -0.845  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.751  -1.706  -0.201  1.00  0.00           H  
HETATM   32  H3  UNL     1       4.484  -2.411  -0.637  1.00  0.00           H  
HETATM   33  H4  UNL     1       2.220  -2.016  -0.746  1.00  0.00           H  
HETATM   34  H5  UNL     1      -0.123   2.750   0.443  1.00  0.00           H  
HETATM   35  H6  UNL     1      -2.253  -3.126  -1.522  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.059  -1.048  -1.998  1.00  0.00           H  
HETATM   37  H8  UNL     1      -3.653   0.540   1.358  1.00  0.00           H  
HETATM   38  H9  UNL     1      -6.028   2.054   0.126  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.495   2.031   1.823  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.059   3.183  -0.367  1.00  0.00           H  
HETATM   41  H12 UNL     1      -5.672  -0.765   1.673  1.00  0.00           H  
HETATM   42  H13 UNL     1      -7.112   0.325   0.154  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.809  -1.953   0.798  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.901  -2.757  -1.454  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.128   1.473   0.384  1.00  0.00           H  
HETATM   46  H17 UNL     1       5.404   2.189   0.824  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   30
CONECT    5    6    6   29
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   28
CONECT    9   10   33
CONECT   10   11   11   15
CONECT   11   12
CONECT   12   13   13   34
CONECT   13   14
CONECT   14   15   15   18
CONECT   15   16
CONECT   16   17   17
CONECT   17   18   35
CONECT   18   19
CONECT   19   20   26   36
CONECT   20   21
CONECT   21   22   24   37
CONECT   22   23   38   39
CONECT   23   40
CONECT   24   25   26   41
CONECT   25   42
CONECT   26   27   43
CONECT   27   44
CONECT   28   29   29   45
CONECT   29   46
END

HMDB0249997
     RDKit          3D
N-(4-Sulfophenyl)adenosine
 46 49  0  0  0  0  0  0  0  0999 V2000
    8.6422   -0.5122    1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8880    0.7262    0.6367 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.9684    1.7863    1.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5508    1.3166   -0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2297    0.2730    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -1.0005   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -1.3925   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870   -0.5137   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -0.9981   -0.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.2615   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    1.0121    0.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    1.7105    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    1.0587   -0.1779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -0.2303   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   -0.9309   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -2.1656   -1.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -2.2393   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -1.0613   -0.9085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023   -0.7746   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948    0.5529   -0.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    0.6717    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335    1.9859    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349    3.0088    0.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746   -0.5049    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565   -0.3218   -0.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -1.5873    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2620   -2.5746   -0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    0.7535    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142    1.1773    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3618    2.2735   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507   -1.7064   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845   -2.4106   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -2.0160   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    2.7498    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -3.1261   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590   -1.0483   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    0.5395    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0282    2.0543    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950    2.0306    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588    3.1835   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721   -0.7651    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1122    0.3255    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -1.9530    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005   -2.7574   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    1.4729    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    2.1889    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  8 28  1  0
 28 29  2  0
 29  5  1  0
 15 10  1  0
 26 19  1  0
 18 14  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 12 34  1  0
 17 35  1  0
 19 36  1  0
 21 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4-Sulphophenyl)adenosine	Generator
4-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)benzene-1-sulfonate	HMDB
4-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)benzene-1-sulphonate	HMDB
4-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)benzene-1-sulphonic acid	HMDB

Chemical Formula

C₁₆H₁₇N₅O₇S

Average Molecular Weight

423.4

Monoisotopic Molecular Weight

423.084869081

IUPAC Name

4-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)benzene-1-sulfonic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NC1=CC=C(C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C16H17N5O7S/c22-5-10-12(23)13(24)16(28-10)21-7-19-11-14(17-6-18-15(11)21)20-8-1-3-9(4-2-8)29(25,26)27/h1-4,6-7,10,12-13,16,22-24H,5H2,(H,17,18,20)(H,25,26,27)

InChI Key

ZUEJJBKBTNSMGJ-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
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
Imidazopyrimidine
Purine
1-sulfo,2-unsubstituted aromatic compound
Aniline or substituted anilines
Aminopyrimidine
Benzenoid
Pyrimidine
Imidolactam
Monocyclic benzene moiety
Monosaccharide
N-substituted imidazole
Heteroaromatic compound
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azole
Imidazole
Oxolane
Secondary alcohol
1,2-diol
Azacycle
Organoheterocyclic compound
Oxacycle
Organosulfur compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organic nitrogen compound
Organic oxygen compound
Amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	-0.8	ALOGPS
logP	-3.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	1.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	179.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.6 m³·mol⁻¹	ChemAxon
Polarizability	40.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.263	30932474
DeepCCS	[M-H]-	184.905	30932474
DeepCCS	[M-2H]-	218.487	30932474
DeepCCS	[M+Na]+	193.716	30932474
AllCCS	[M+H]+	194.0	32859911
AllCCS	[M+H-H2O]+	191.6	32859911
AllCCS	[M+NH4]+	196.1	32859911
AllCCS	[M+Na]+	196.7	32859911
AllCCS	[M-H]-	186.5	32859911
AllCCS	[M+Na-2H]-	186.4	32859911
AllCCS	[M+HCOO]-	186.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.3339 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.14 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1374.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	184.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	81.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	146.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	50.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	311.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	291.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	619.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	579.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	181.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	837.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	170.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	174.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	328.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	298.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	261.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Sulfophenyl)adenosine	OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NC1=CC=C(C=C1)S(O)(=O)=O	5606.1	Standard polar	33892256
N-(4-Sulfophenyl)adenosine	OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NC1=CC=C(C=C1)S(O)(=O)=O	2795.7	Standard non polar	33892256
N-(4-Sulfophenyl)adenosine	OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NC1=CC=C(C=C1)S(O)(=O)=O	4175.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Sulfophenyl)adenosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(NC4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3792.8	Semi standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(NC4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3934.1	Standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(NC4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5153.8	Standard polar	33892256
N-(4-Sulfophenyl)adenosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3769.2	Semi standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3861.7	Standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4856.8	Standard polar	33892256
N-(4-Sulfophenyl)adenosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3694.9	Semi standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3992.7	Standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	4981.9	Standard polar	33892256
N-(4-Sulfophenyl)adenosine,4TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3704.1	Semi standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3984.3	Standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	4959.1	Standard polar	33892256
N-(4-Sulfophenyl)adenosine,4TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3690.7	Semi standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3937.0	Standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4884.3	Standard polar	33892256
N-(4-Sulfophenyl)adenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3681.3	Semi standard non polar	33892256
N-(4-Sulfophenyl)adenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4002.1	Standard non polar	33892256
N-(4-Sulfophenyl)adenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4555.8	Standard polar	33892256
N-(4-Sulfophenyl)adenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(NC4=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4574.9	Semi standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(NC4=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4905.4	Standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(NC4=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5207.7	Standard polar	33892256
N-(4-Sulfophenyl)adenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4506.8	Semi standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4770.0	Standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4913.7	Standard polar	33892256
N-(4-Sulfophenyl)adenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4456.6	Semi standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4955.1	Standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4994.2	Standard polar	33892256
N-(4-Sulfophenyl)adenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4463.9	Semi standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4950.1	Standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4976.1	Standard polar	33892256
N-(4-Sulfophenyl)adenosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4444.4	Semi standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4899.6	Standard non polar	33892256
N-(4-Sulfophenyl)adenosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N(C4=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4914.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abc-9105100000-5f5686b38835f9a6871b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Sulfophenyl)adenosine GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	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 - N-(4-Sulfophenyl)adenosine 10V, Positive-QTOF	splash10-00dl-0090800000-e120ebf5aa5a4ac5d798	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Sulfophenyl)adenosine 20V, Positive-QTOF	splash10-0006-0090000000-5e7f73195b19da8c575a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Sulfophenyl)adenosine 40V, Positive-QTOF	splash10-01ox-1391000000-e51b16e19599d8a070a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Sulfophenyl)adenosine 10V, Negative-QTOF	splash10-00dl-0041900000-70ceccb0227bad84508e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Sulfophenyl)adenosine 20V, Negative-QTOF	splash10-0006-0091100000-8322415597ad09802f01	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Sulfophenyl)adenosine 40V, Negative-QTOF	splash10-001l-2970000000-dd1ad2ef10ffe4b22c32	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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

Not Available

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73087488

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 N-(4-Sulfophenyl)adenosine (HMDB0249997)

MOL for HMDB0249997 (N-(4-Sulfophenyl)adenosine)

3D MOL for HMDB0249997 (N-(4-Sulfophenyl)adenosine)

3D SDF for HMDB0249997 (N-(4-Sulfophenyl)adenosine)

3D-SDF for HMDB0249997 (N-(4-Sulfophenyl)adenosine)

PDB for HMDB0249997 (N-(4-Sulfophenyl)adenosine)

3D PDB for HMDB0249997 (N-(4-Sulfophenyl)adenosine)

SMILES for HMDB0249997 (N-(4-Sulfophenyl)adenosine)

INCHI for HMDB0249997 (N-(4-Sulfophenyl)adenosine)

Structure for HMDB0249997 (N-(4-Sulfophenyl)adenosine)

3D Structure for HMDB0249997 (N-(4-Sulfophenyl)adenosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra