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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:08:46 UTC

Update Date

2019-07-23 07:15:26 UTC

HMDB ID

HMDB0060944

Secondary Accession Numbers

HMDB60944

Metabolite Identification

Common Name

Sulfinpyrazone sulfone

Description

Sulfinpyrazone sulfone is a metabolite of sulfinpyrazone. Sulfinpyrazone is a uricosuric medication used to treat gout. It also sometimes is used to reduce platelet aggregation by inhibiting degranulation of platelets which reduces the release of ADP and thromboxane. Like other uricosurics, sulfinpyrazone works by competitively inhibiting uric acid reabsorption in the proximal tubule of the kidney. (Wikipedia)

Structure

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

  Mrv0541 07091309082D          

 30 33  0  0  0  0            999 V2000
    1.1588    4.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    3.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    4.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3291    6.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7707    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445    5.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9860    4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    3.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037    4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    3.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    5.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    2.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    3.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    2.6706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775    2.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433    3.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334    5.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5883    4.7721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 19  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  2  0  0  0  0
 27 23  2  0  0  0  0
 30 17  1  0  0  0  0
 30 20  1  0  0  0  0
 30 28  2  0  0  0  0
 30 29  2  0  0  0  0
M  END

HMDB0060944
     RDKit          3D
Sulfinpyrazone sulfone
 50 53  0  0  0  0  0  0  0  0999 V2000
   -0.8792   -3.1328    0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -1.8689    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -0.9852    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -1.4074   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -0.5290    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172   -1.0957   -0.8954 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.4774   -1.0158   -2.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -2.5012   -0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -0.0765   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -0.4620    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    0.3465    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4727    1.5487   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105    1.9436   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4117    1.1189   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    0.3733    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    1.4695    0.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    0.3239    0.2717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    1.4525    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    1.7581   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    2.8356   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989    3.6518   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    3.3693    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385    2.2840    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -1.0133    0.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -1.5178    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852   -1.2451    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549   -1.7690    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094   -2.5576   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632   -2.8262   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -2.3104   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -1.0086    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -2.4463    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -1.4769   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    0.5153   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -0.6060    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -1.3998    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0709    0.0476    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190    2.1662    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147    2.8887   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051    1.5001   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    1.1373   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813    3.0354   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476    4.5149   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    4.0075    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412    2.0904    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875   -0.6234    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4624   -1.5452    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8958   -2.9695   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847   -3.4590   -2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733   -2.5309   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 24  2  1  0
 30 25  1  0
 14  9  1  0
 23 18  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
M  END

  Mrv0541 07091309082D          

 30 33  0  0  0  0            999 V2000
    1.1588    4.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    3.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    4.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3291    6.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7707    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445    5.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9860    4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    3.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037    4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    3.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    5.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    2.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    3.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    2.6706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775    2.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433    3.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334    5.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5883    4.7721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 19  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  2  0  0  0  0
 27 23  2  0  0  0  0
 30 17  1  0  0  0  0
 30 20  1  0  0  0  0
 30 28  2  0  0  0  0
 30 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060944

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C(CCS(=O)(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O4S/c26-22-21(16-17-30(28,29)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2

> <INCHI_KEY>
DQUYGWDNTAETLI-UHFFFAOYSA-N

> <FORMULA>
C23H20N2O4S

> <MOLECULAR_WEIGHT>
420.481

> <EXACT_MASS>
420.114377828

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.53317697124868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(benzenesulfonyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
3.2943024636666673

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.58249592249777

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5597834185535993

> <JCHEM_POLAR_SURFACE_AREA>
74.76

> <JCHEM_REFRACTIVITY>
113.20229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(benzenesulfonyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060944
     RDKit          3D
Sulfinpyrazone sulfone
 50 53  0  0  0  0  0  0  0  0999 V2000
   -0.8792   -3.1328    0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -1.8689    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -0.9852    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -1.4074   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -0.5290    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172   -1.0957   -0.8954 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.4774   -1.0158   -2.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -2.5012   -0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -0.0765   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -0.4620    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    0.3465    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4727    1.5487   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105    1.9436   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4117    1.1189   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    0.3733    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    1.4695    0.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    0.3239    0.2717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    1.4525    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    1.7581   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    2.8356   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989    3.6518   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    3.3693    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385    2.2840    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -1.0133    0.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -1.5178    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852   -1.2451    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549   -1.7690    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094   -2.5576   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632   -2.8262   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -2.3104   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -1.0086    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -2.4463    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -1.4769   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    0.5153   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -0.6060    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -1.3998    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0709    0.0476    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190    2.1662    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147    2.8887   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051    1.5001   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    1.1373   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813    3.0354   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476    4.5149   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    4.0075    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412    2.0904    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875   -0.6234    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4624   -1.5452    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8958   -2.9695   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847   -3.4590   -2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733   -2.5309   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 24  2  1  0
 30 25  1  0
 14  9  1  0
 23 18  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       2.163   7.878   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.317   1.247   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.692  10.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.483   6.371   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.308   8.908   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.849   1.087   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.691   2.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.548  11.366   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.372   8.829   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.948   5.895   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.772   8.432   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.754   2.332   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.596   3.900   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.083  10.890   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.907   8.353   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.513   6.926   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.834   8.432   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.092   6.926   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.128   3.739   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.763   9.384   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.049   6.450   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.803   7.355   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.573   4.985   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.557   6.450   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       7.033   4.985   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       7.803   8.895   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.478   3.739   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.774   7.443   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.822  10.373   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0      12.298   8.908   0.000  0.00  0.00           S+0
CONECT    1    4    5                                                       
CONECT    2    6    7                                                       
CONECT    3    8    9                                                       
CONECT    4    1   10                                                       
CONECT    5    1   11                                                       
CONECT    6    2   12                                                       
CONECT    7    2   13                                                       
CONECT    8    3   14                                                       
CONECT    9    3   15                                                       
CONECT   10    4   18                                                       
CONECT   11    5   18                                                       
CONECT   12    6   19                                                       
CONECT   13    7   19                                                       
CONECT   14    8   20                                                       
CONECT   15    9   20                                                       
CONECT   16   17   21                                                       
CONECT   17   16   30                                                       
CONECT   18   10   11   24                                                  
CONECT   19   12   13   25                                                  
CONECT   20   14   15   30                                                  
CONECT   21   16   22   23                                                  
CONECT   22   21   24   26                                                  
CONECT   23   21   25   27                                                  
CONECT   24   18   22   25                                                  
CONECT   25   19   23   24                                                  
CONECT   26   22                                                            
CONECT   27   23                                                            
CONECT   28   30                                                            
CONECT   29   30                                                            
CONECT   30   17   20   28   29                                             
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0060944
HETATM    1  O1  UNL     1      -0.879  -3.133   0.468  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.898  -1.869   0.496  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.253  -0.985   0.780  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.412  -1.407  -0.093  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.595  -0.529   0.186  1.00  0.00           C  
HETATM    6  S1  UNL     1       3.917  -1.096  -0.895  1.00  0.00           S  
HETATM    7  O2  UNL     1       3.477  -1.016  -2.326  1.00  0.00           O  
HETATM    8  O3  UNL     1       4.285  -2.501  -0.508  1.00  0.00           O  
HETATM    9  C5  UNL     1       5.283  -0.076  -0.577  1.00  0.00           C  
HETATM   10  C6  UNL     1       6.235  -0.462   0.331  1.00  0.00           C  
HETATM   11  C7  UNL     1       7.331   0.347   0.600  1.00  0.00           C  
HETATM   12  C8  UNL     1       7.473   1.549  -0.048  1.00  0.00           C  
HETATM   13  C9  UNL     1       6.510   1.944  -0.969  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.412   1.119  -1.227  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.233   0.373   0.510  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.424   1.470   0.476  1.00  0.00           O  
HETATM   17  N1  UNL     1      -1.628   0.324   0.272  1.00  0.00           N  
HETATM   18  C12 UNL     1      -2.509   1.453   0.065  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.052   1.758  -1.155  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.882   2.836  -1.326  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.199   3.652  -0.265  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.670   3.369   0.966  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.838   2.284   1.118  1.00  0.00           C  
HETATM   24  N2  UNL     1      -2.010  -1.013   0.268  1.00  0.00           N  
HETATM   25  C18 UNL     1      -3.352  -1.518   0.071  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.385  -1.245   0.932  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.655  -1.769   0.687  1.00  0.00           C  
HETATM   28  C21 UNL     1      -5.909  -2.558  -0.399  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.863  -2.826  -1.262  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.599  -2.310  -1.025  1.00  0.00           C  
HETATM   31  H1  UNL     1       0.551  -1.009   1.858  1.00  0.00           H  
HETATM   32  H2  UNL     1       1.681  -2.446   0.241  1.00  0.00           H  
HETATM   33  H3  UNL     1       1.148  -1.477  -1.150  1.00  0.00           H  
HETATM   34  H4  UNL     1       2.442   0.515  -0.082  1.00  0.00           H  
HETATM   35  H5  UNL     1       2.937  -0.606   1.233  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.191  -1.400   0.881  1.00  0.00           H  
HETATM   37  H7  UNL     1       8.071   0.048   1.303  1.00  0.00           H  
HETATM   38  H8  UNL     1       8.319   2.166   0.162  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.615   2.889  -1.482  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.705   1.500  -1.960  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.824   1.137  -2.002  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.281   3.035  -2.302  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.848   4.515  -0.343  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.909   4.008   1.817  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.441   2.090   2.105  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.187  -0.623   1.787  1.00  0.00           H  
HETATM   47  H17 UNL     1      -6.462  -1.545   1.380  1.00  0.00           H  
HETATM   48  H18 UNL     1      -6.896  -2.969  -0.599  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.085  -3.459  -2.126  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.773  -2.531  -1.719  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4   15   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   10   14
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   40
CONECT   15   16   16   17
CONECT   17   18   24
CONECT   18   19   19   23
CONECT   19   20   41
CONECT   20   21   21   42
CONECT   21   22   43
CONECT   22   23   23   44
CONECT   23   45
CONECT   24   25
CONECT   25   26   26   30
CONECT   26   27   46
CONECT   27   28   28   47
CONECT   28   29   48
CONECT   29   30   30   49
CONECT   30   50
END

HMDB0060944
     RDKit          3D
Sulfinpyrazone sulfone
 50 53  0  0  0  0  0  0  0  0999 V2000
   -0.8792   -3.1328    0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -1.8689    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -0.9852    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -1.4074   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -0.5290    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172   -1.0957   -0.8954 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.4774   -1.0158   -2.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -2.5012   -0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -0.0765   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -0.4620    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    0.3465    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4727    1.5487   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105    1.9436   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4117    1.1189   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    0.3733    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    1.4695    0.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    0.3239    0.2717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    1.4525    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    1.7581   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    2.8356   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989    3.6518   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    3.3693    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385    2.2840    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -1.0133    0.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -1.5178    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852   -1.2451    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549   -1.7690    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094   -2.5576   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632   -2.8262   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -2.3104   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -1.0086    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -2.4463    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -1.4769   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    0.5153   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -0.6060    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -1.3998    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0709    0.0476    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190    2.1662    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147    2.8887   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051    1.5001   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    1.1373   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813    3.0354   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476    4.5149   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    4.0075    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412    2.0904    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875   -0.6234    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4624   -1.5452    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8958   -2.9695   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847   -3.4590   -2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733   -2.5309   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
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  3 15  1  0
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 17 18  1  0
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 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 24  2  1  0
 30 25  1  0
 14  9  1  0
 23 18  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sulphinpyrazone sulphone	Generator
1,2-Diphenyl-4-(2-(phenylsulfonyl)ethyl)-3,5-pyrazolidinedione	HMDB

Chemical Formula

C₂₃H₂₀N₂O₄S

Average Molecular Weight

420.481

Monoisotopic Molecular Weight

420.114377828

IUPAC Name

4-[2-(benzenesulfonyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione

Traditional Name

4-[2-(benzenesulfonyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione

CAS Registry Number

Not Available

SMILES

O=C1C(CCS(=O)(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H20N2O4S/c26-22-21(16-17-30(28,29)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2

InChI Key

DQUYGWDNTAETLI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonyl compounds

Direct Parent

Benzenesulfonyl compounds

Alternative Parents

Substituents

Benzenesulfonyl group
Pyrazolidinone
1,3-dicarbonyl compound
Pyrazolidine
Sulfone
Sulfonyl
Carboxylic acid hydrazide
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060944)

Organ

Kidney (HMDB: HMDB0060944)
Liver (HMDB: HMDB0060944)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060944)

Cellular substructure

Cytoplasm (HMDB: HMDB0060944)
Membrane (HMDB: HMDB0060944)

Source

Endogenous

Endogenous (HMDB: HMDB0060944)

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
Water Solubility	0.0047 g/L	ALOGPS
logP	2.37	ALOGPS
logP	3.29	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.56	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	74.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.2 m³·mol⁻¹	ChemAxon
Polarizability	43.53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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+H]+	201.623	30932474
DeepCCS	[M-H]-	199.228	30932474
DeepCCS	[M-2H]-	233.04	30932474
DeepCCS	[M+Na]+	208.033	30932474
AllCCS	[M+H]+	197.5	32859911
AllCCS	[M+H-H2O]+	195.1	32859911
AllCCS	[M+NH4]+	199.6	32859911
AllCCS	[M+Na]+	200.3	32859911
AllCCS	[M-H]-	190.0	32859911
AllCCS	[M+Na-2H]-	189.6	32859911
AllCCS	[M+HCOO]-	189.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfinpyrazone sulfone	O=C1C(CCS(=O)(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1	5049.0	Standard polar	33892256
Sulfinpyrazone sulfone	O=C1C(CCS(=O)(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1	3653.1	Standard non polar	33892256
Sulfinpyrazone sulfone	O=C1C(CCS(=O)(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1	3663.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfinpyrazone sulfone GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-5952000000-393d295f266ce09a30a6	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfinpyrazone sulfone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfinpyrazone sulfone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Sulfinpyrazone sulfone 10V, Positive-QTOF	splash10-00di-0302900000-74c0aac539056fe8691f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfone 20V, Positive-QTOF	splash10-008c-1941400000-0cd0a875da520ce6318f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfone 40V, Positive-QTOF	splash10-00lu-9800000000-2d5e584a5fac79ec13ad	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfone 10V, Negative-QTOF	splash10-014i-0400900000-b42eff77512849e21326	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfone 20V, Negative-QTOF	splash10-00kf-1972300000-cb2723a4cd7bfdb21f29	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfone 40V, Negative-QTOF	splash10-0006-9500000000-15db118c19c1b8650bdc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfone 10V, Positive-QTOF	splash10-00di-0000900000-c924d0478b8a0d4fa87b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfone 20V, Positive-QTOF	splash10-0g4i-0293700000-5d5330d86594b8224334	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfone 40V, Positive-QTOF	splash10-01sm-2911000000-6a52bcbfbdbf0731d4e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfone 10V, Negative-QTOF	splash10-014i-0200900000-1ff634c75303272d771b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfone 20V, Negative-QTOF	splash10-014l-1563900000-b98e39860591b876633a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfone 40V, Negative-QTOF	splash10-0006-4910000000-ef58b144b5ec5ddc10ac	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

70676

PDB ID

Not Available

ChEBI ID

143290

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

Not Available

Showing metabocard for Sulfinpyrazone sulfone (HMDB0060944)

MOL for HMDB0060944 (Sulfinpyrazone sulfone)

3D MOL for HMDB0060944 (Sulfinpyrazone sulfone)

3D SDF for HMDB0060944 (Sulfinpyrazone sulfone)

3D-SDF for HMDB0060944 (Sulfinpyrazone sulfone)

PDB for HMDB0060944 (Sulfinpyrazone sulfone)

3D PDB for HMDB0060944 (Sulfinpyrazone sulfone)

SMILES for HMDB0060944 (Sulfinpyrazone sulfone)

INCHI for HMDB0060944 (Sulfinpyrazone sulfone)

Structure for HMDB0060944 (Sulfinpyrazone sulfone)

3D Structure for HMDB0060944 (Sulfinpyrazone sulfone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra