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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:08:43 UTC

Update Date

2019-07-23 07:15:26 UTC

HMDB ID

HMDB0060943

Secondary Accession Numbers

HMDB60943

Metabolite Identification

Common Name

Sulfinpyrazone sulfide

Description

Sulfinpyrazone sulfide 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          

 28 31  0  0  0  0            999 V2000
   -0.1634    4.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5469    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    5.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    2.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185    3.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    3.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    2.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054    3.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    3.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    3.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    4.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.4340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077    4.1765    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
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
M  END

HMDB0060943
     RDKit          3D
Sulfinpyrazone sulfide
 48 51  0  0  0  0  0  0  0  0999 V2000
    0.8871   -0.9763   -1.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563   -0.0682   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052    1.3718   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    1.8725    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    1.0660    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    1.2610   -1.0119 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    0.2779   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    0.8064    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1217    0.0808    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -1.2458   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511   -1.7755   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169   -1.0580   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    1.9967   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    3.1489   -1.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    1.0434   -0.6844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    1.3732   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    1.2055    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443    1.5385    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533    2.0302    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184    2.2098   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134    1.8718   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -0.2170   -0.5656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -1.4165   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642   -1.7330   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257   -2.9041    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -3.8123    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -3.5140    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297   -2.3276    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    1.6206   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    1.7818    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    2.9352    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -0.0239    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534    1.3487    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9183    1.8557    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9629    0.5253    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1194   -1.7903    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073   -2.8011   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -1.4707   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804    0.8073    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935    1.4042    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7912    2.2959    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326    2.5964   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    2.0130   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -1.0052   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631   -3.1238   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -4.7280    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -4.2250    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -2.1222    0.9064 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22  2  1  0
 28 23  1  0
 12  7  1  0
 21 16  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END


  Mrv0541 07091309082D          

 28 31  0  0  0  0            999 V2000
   -0.1634    4.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5469    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    5.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    2.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185    3.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    3.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    2.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054    3.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    3.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    3.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    4.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.4340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077    4.1765    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
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060943

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C(CCSC2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O2S/c26-22-21(16-17-28-20-14-8-3-9-15-20)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>
PLGXGMUJUXKCDD-UHFFFAOYSA-N

> <FORMULA>
C23H20N2O2S

> <MOLECULAR_WEIGHT>
388.482

> <EXACT_MASS>
388.124548584

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.19482640116273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-diphenyl-4-[2-(phenylsulfanyl)ethyl]pyrazolidine-3,5-dione

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
4.826243877666667

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7270181523695265

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
112.08979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-diphenyl-4-[2-(phenylsulfanyl)ethyl]pyrazolidine-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060943
     RDKit          3D
Sulfinpyrazone sulfide
 48 51  0  0  0  0  0  0  0  0999 V2000
    0.8871   -0.9763   -1.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563   -0.0682   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052    1.3718   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    1.8725    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    1.0660    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    1.2610   -1.0119 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    0.2779   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    0.8064    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1217    0.0808    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -1.2458   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511   -1.7755   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169   -1.0580   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    1.9967   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    3.1489   -1.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    1.0434   -0.6844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    1.3732   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    1.2055    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443    1.5385    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533    2.0302    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184    2.2098   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134    1.8718   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -0.2170   -0.5656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -1.4165   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642   -1.7330   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257   -2.9041    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -3.8123    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -3.5140    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297   -2.3276    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    1.6206   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    1.7818    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    2.9352    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -0.0239    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534    1.3487    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9183    1.8557    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9629    0.5253    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1194   -1.7903    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073   -2.8011   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -1.4707   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804    0.8073    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935    1.4042    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7912    2.2959    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326    2.5964   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    2.0130   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -1.0052   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631   -3.1238   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -4.7280    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -4.2250    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -2.1222    0.9064 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22  2  1  0
 28 23  1  0
 12  7  1  0
 21 16  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  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      -0.305   9.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.849   2.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.088   4.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.015   7.796   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.839  10.333   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.381   2.512   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.223   4.079   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.408   6.211   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.623   4.229   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.480   7.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.304   9.857   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.286   3.757   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.128   5.325   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.263   7.242   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.479   5.259   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.045   8.351   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.190   7.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.624   8.351   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.660   5.164   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.799   6.766   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.581   7.875   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   8.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.105   6.410   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       4.089   7.875   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       4.565   6.410   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       5.335  10.320   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.010   5.164   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0      10.654   7.796   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   28                                                       
CONECT   18   10   11   24                                                  
CONECT   19   12   13   25                                                  
CONECT   20   14   15   28                                                  
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   17   20                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0060943
HETATM    1  O1  UNL     1       0.887  -0.976  -1.344  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.056  -0.068  -1.034  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.405   1.372  -1.130  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.051   1.872   0.145  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.308   1.066   0.372  1.00  0.00           C  
HETATM    6  S1  UNL     1       3.459   1.261  -1.012  1.00  0.00           S  
HETATM    7  C5  UNL     1       4.907   0.278  -0.661  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.979   0.806   0.020  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.122   0.081   0.312  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.221  -1.246  -0.086  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.151  -1.775  -0.766  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.017  -1.058  -1.058  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.939   1.997  -1.210  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.146   3.149  -1.666  1.00  0.00           O  
HETATM   15  N1  UNL     1      -1.852   1.043  -0.684  1.00  0.00           N  
HETATM   16  C12 UNL     1      -3.180   1.373  -0.334  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.643   1.206   0.948  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.944   1.538   1.253  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.753   2.030   0.273  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.318   2.210  -1.024  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.013   1.872  -1.311  1.00  0.00           C  
HETATM   22  N2  UNL     1      -1.281  -0.217  -0.566  1.00  0.00           N  
HETATM   23  C18 UNL     1      -1.845  -1.417  -0.094  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.164  -1.733  -0.373  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.726  -2.904   0.083  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.998  -3.812   0.838  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.682  -3.514   1.125  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.130  -2.328   0.657  1.00  0.00           C  
HETATM   29  H1  UNL     1       0.981   1.621  -2.022  1.00  0.00           H  
HETATM   30  H2  UNL     1       0.373   1.782   1.008  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.324   2.935   0.037  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.058  -0.024   0.457  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.753   1.349   1.345  1.00  0.00           H  
HETATM   34  H6  UNL     1       5.918   1.856   0.344  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.963   0.525   0.857  1.00  0.00           H  
HETATM   36  H8  UNL     1       8.119  -1.790   0.152  1.00  0.00           H  
HETATM   37  H9  UNL     1       6.207  -2.801  -1.084  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.171  -1.471  -1.593  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.980   0.807   1.733  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.294   1.404   2.254  1.00  0.00           H  
HETATM   41  H13 UNL     1      -6.791   2.296   0.513  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.933   2.596  -1.824  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.662   2.013  -2.341  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.710  -1.005  -0.964  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.763  -3.124  -0.153  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.487  -4.728   1.177  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.119  -4.225   1.713  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.077  -2.122   0.906  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   22
CONECT    3    4   13   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7
CONECT    7    8    8   12
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   38
CONECT   13   14   14   15
CONECT   15   16   22
CONECT   16   17   17   21
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   20   41
CONECT   20   21   21   42
CONECT   21   43
CONECT   22   23
CONECT   23   24   24   28
CONECT   24   25   44
CONECT   25   26   26   45
CONECT   26   27   46
CONECT   27   28   28   47
CONECT   28   48
END

HMDB0060943
     RDKit          3D
Sulfinpyrazone sulfide
 48 51  0  0  0  0  0  0  0  0999 V2000
    0.8871   -0.9763   -1.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563   -0.0682   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052    1.3718   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    1.8725    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    1.0660    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    1.2610   -1.0119 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    0.2779   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    0.8064    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1217    0.0808    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -1.2458   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511   -1.7755   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169   -1.0580   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    1.9967   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    3.1489   -1.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    1.0434   -0.6844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    1.3732   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    1.2055    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443    1.5385    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533    2.0302    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184    2.2098   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134    1.8718   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -0.2170   -0.5656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -1.4165   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642   -1.7330   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257   -2.9041    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -3.8123    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -3.5140    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297   -2.3276    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    1.6206   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    1.7818    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    2.9352    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -0.0239    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534    1.3487    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9183    1.8557    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9629    0.5253    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1194   -1.7903    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073   -2.8011   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -1.4707   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804    0.8073    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935    1.4042    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7912    2.2959    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326    2.5964   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    2.0130   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -1.0052   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631   -3.1238   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -4.7280    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -4.2250    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -2.1222    0.9064 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22  2  1  0
 28 23  1  0
 12  7  1  0
 21 16  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₃H₂₀N₂O₂S

Average Molecular Weight

388.482

Monoisotopic Molecular Weight

388.124548584

IUPAC Name

1,2-diphenyl-4-[2-(phenylsulfanyl)ethyl]pyrazolidine-3,5-dione

Traditional Name

1,2-diphenyl-4-[2-(phenylsulfanyl)ethyl]pyrazolidine-3,5-dione

CAS Registry Number

3736-92-3

SMILES

O=C1C(CCSC2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H20N2O2S/c26-22-21(16-17-28-20-14-8-3-9-15-20)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

PLGXGMUJUXKCDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Aryl thioethers

Alternative Parents

Substituents

Aryl thioether
Thiophenol ether
Alkylarylthioether
Monocyclic benzene moiety
Pyrazolidinone
Benzenoid
1,3-dicarbonyl compound
Pyrazolidine
Carboxylic acid hydrazide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060943)
Liver (HMDB: HMDB0060943)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060943)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060943)

Cellular substructure

Cytoplasm (HMDB: HMDB0060943)
Membrane (HMDB: HMDB0060943)

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	0.0016 g/L	ALOGPS
logP	3.97	ALOGPS
logP	4.83	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.62 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.09 m³·mol⁻¹	ChemAxon
Polarizability	42.19 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]+	195.56	30932474
DeepCCS	[M-H]-	193.203	30932474
DeepCCS	[M-2H]-	227.443	30932474
DeepCCS	[M+Na]+	202.96	30932474
AllCCS	[M+H]+	192.4	32859911
AllCCS	[M+H-H2O]+	189.8	32859911
AllCCS	[M+NH4]+	194.7	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	185.6	32859911
AllCCS	[M+Na-2H]-	184.9	32859911
AllCCS	[M+HCOO]-	184.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfinpyrazone sulfide	O=C1C(CCSC2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1	4488.1	Standard polar	33892256
Sulfinpyrazone sulfide	O=C1C(CCSC2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1	3501.5	Standard non polar	33892256
Sulfinpyrazone sulfide	O=C1C(CCSC2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1	3342.4	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 sulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-02u0-1892000000-da3a7de32f4bd0b270c3	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfinpyrazone sulfide 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 sulfide 10V, Positive-QTOF	splash10-000i-0329000000-cca97d4db20e0d0161e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfide 20V, Positive-QTOF	splash10-03g0-1789000000-6ff09487d9ffaf4f263b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfide 40V, Positive-QTOF	splash10-0a4i-6910000000-911625147703f0c18ff7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfide 10V, Negative-QTOF	splash10-052r-0619000000-88cedd7ee3ae8f426437	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfide 20V, Negative-QTOF	splash10-0a4i-1923000000-6f9d8534d24d1d828047	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfide 40V, Negative-QTOF	splash10-0a4l-5910000000-3a1284727e0c77bc31c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfide 10V, Positive-QTOF	splash10-000i-0009000000-c853dbf9b689f8b1ed1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfide 20V, Positive-QTOF	splash10-000i-0198000000-64a2b064e7626a6c7783	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfide 40V, Positive-QTOF	splash10-0002-2911000000-777277bdee13fc59c183	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfide 10V, Negative-QTOF	splash10-000i-0019000000-5f993f0996ec7029043c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfide 20V, Negative-QTOF	splash10-0a4i-0911000000-5162113b92aac497ed53	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfinpyrazone sulfide 40V, Negative-QTOF	splash10-0a4i-2900000000-33b38e348e1ab882a7d6	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

77327

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

Not Available

Showing metabocard for Sulfinpyrazone sulfide (HMDB0060943)

MOL for HMDB0060943 (Sulfinpyrazone sulfide)

3D MOL for HMDB0060943 (Sulfinpyrazone sulfide)

3D SDF for HMDB0060943 (Sulfinpyrazone sulfide)

3D-SDF for HMDB0060943 (Sulfinpyrazone sulfide)

PDB for HMDB0060943 (Sulfinpyrazone sulfide)

3D PDB for HMDB0060943 (Sulfinpyrazone sulfide)

SMILES for HMDB0060943 (Sulfinpyrazone sulfide)

INCHI for HMDB0060943 (Sulfinpyrazone sulfide)

Structure for HMDB0060943 (Sulfinpyrazone sulfide)

3D Structure for HMDB0060943 (Sulfinpyrazone sulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra