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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 18:06:10 UTC

Update Date

2019-07-23 07:14:43 UTC

HMDB ID

HMDB0060620

Secondary Accession Numbers

HMDB60620

Metabolite Identification

Common Name

Sulindac sulfone

Description

Sulindac sulfone belongs to the class of organic compounds known as indenes and isoindenes. Indenes and isoindenes are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring). Sulindac sulfone is a weakly acidic compound (based on its pKa).

Structure

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


  Mrv0541 06151311062D          

 26 28  0  0  0  0            999 V2000
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    3.2065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    3.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    3.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -3.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  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
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  4 21  1  0  0  0  0
 20 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0060620
     RDKit          3D
Sulindac sulfone
 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.4622    2.0572    2.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    0.9018    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275    0.2135    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672    0.5260    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5122    0.9825   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464    0.2558   -1.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6432    2.3597   -0.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224   -0.8584   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -1.8573   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -2.7810   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -3.7675   -2.3802 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -2.7289   -1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -1.7310   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -0.8182   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    0.2953    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    0.7635    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    0.3646    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    0.0451    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573   -0.2689    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.2836    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.6733   -0.2365 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8247    0.7593   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335   -1.3877   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089   -1.5392    0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    0.0276   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454    0.3412   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    2.2001    2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844    1.9249    2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    3.0110    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686    1.2664    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508   -0.4356    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8876    3.0236   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -1.9275   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -3.4571   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -1.7136   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    1.6343    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    0.0571    2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.5144    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764    0.3871   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217    1.4065    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242    1.3442   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    0.0101   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623    0.5848   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 20 25  1  0
 25 26  2  0
 15  2  1  0
 26 17  1  0
 14  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 25 42  1  0
 26 43  1  0
M  END


  Mrv0541 06151311062D          

 26 28  0  0  0  0            999 V2000
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    3.2065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    3.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    3.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -3.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  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
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  4 21  1  0  0  0  0
 20 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060620

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CC(O)=O)C2=C(C=CC(F)=C2)C1=CC1=CC=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)

> <INCHI_KEY>
MVGSNCBCUWPVDA-UHFFFAOYSA-N

> <FORMULA>
C20H17FO4S

> <MOLECULAR_WEIGHT>
372.41

> <EXACT_MASS>
372.083157927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.09340837065815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-fluoro-1-[(4-methanesulfonylphenyl)methylidene]-2-methyl-1H-inden-3-yl}acetic acid

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.033048541666667

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.701678645355102

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9373762460490016

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
99.2008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-fluoro-3-[(4-methanesulfonylphenyl)methylidene]-2-methylinden-1-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060620
     RDKit          3D
Sulindac sulfone
 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.4622    2.0572    2.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    0.9018    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275    0.2135    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672    0.5260    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5122    0.9825   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464    0.2558   -1.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6432    2.3597   -0.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224   -0.8584   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -1.8573   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -2.7810   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -3.7675   -2.3802 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -2.7289   -1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -1.7310   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -0.8182   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    0.2953    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    0.7635    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    0.3646    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    0.0451    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573   -0.2689    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.2836    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.6733   -0.2365 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8247    0.7593   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335   -1.3877   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089   -1.5392    0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    0.0276   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454    0.3412   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    2.2001    2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844    1.9249    2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    3.0110    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686    1.2664    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508   -0.4356    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8876    3.0236   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -1.9275   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -3.4571   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -1.7136   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    1.6343    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    0.0571    2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.5144    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764    0.3871   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217    1.4065    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242    1.3442   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    0.0101   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623    0.5848   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 20 25  1  0
 25 26  2  0
 15  2  1  0
 26 17  1  0
 14  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 25 42  1  0
 26 43  1  0
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.189   4.017   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.841   5.161   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.348   4.841   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.824   3.376   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.793   2.232   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       3.378   5.985   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       4.409   7.130   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.234   7.016   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.523   4.955   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0       5.198  -2.843   0.000  0.00  0.00           F+0
HETATM   23  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.287  -5.158   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.793  -4.838   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.189  -6.622   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    5   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20    4                                                       
CONECT   22   20                                                            
CONECT   23    3   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0060620
HETATM    1  C1  UNL     1      -2.462   2.057   2.080  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.321   0.902   1.164  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.328   0.214   0.650  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.767   0.526   0.940  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.512   0.983  -0.246  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.046   0.256  -1.112  1.00  0.00           O  
HETATM    7  O2  UNL     1      -5.643   2.360  -0.434  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.822  -0.858  -0.198  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.439  -1.857  -0.937  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.708  -2.781  -1.652  1.00  0.00           C  
HETATM   11  F1  UNL     1      -3.331  -3.767  -2.380  1.00  0.00           F  
HETATM   12  C9  UNL     1      -1.333  -2.729  -1.645  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.688  -1.731  -0.908  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.427  -0.818  -0.203  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.065   0.295   0.655  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.093   0.763   1.018  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.435   0.365   0.665  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.345   0.045   1.683  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.657  -0.269   1.416  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.139  -0.284   0.126  1.00  0.00           C  
HETATM   21  S1  UNL     1       5.810  -0.673  -0.237  1.00  0.00           S  
HETATM   22  C18 UNL     1       6.825   0.759  -0.347  1.00  0.00           C  
HETATM   23  O3  UNL     1       5.833  -1.388  -1.547  1.00  0.00           O  
HETATM   24  O4  UNL     1       6.309  -1.539   0.890  1.00  0.00           O  
HETATM   25  C19 UNL     1       3.258   0.028  -0.886  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.945   0.341  -0.610  1.00  0.00           C  
HETATM   27  H1  UNL     1      -1.549   2.200   2.732  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.284   1.925   2.827  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.567   3.011   1.512  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.869   1.266   1.748  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.251  -0.436   1.264  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.888   3.024  -0.370  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.513  -1.928  -0.953  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.781  -3.457  -2.207  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.359  -1.714  -0.892  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.123   1.634   1.735  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.970   0.057   2.686  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.352  -0.514   2.219  1.00  0.00           H  
HETATM   39  H13 UNL     1       7.876   0.387  -0.509  1.00  0.00           H  
HETATM   40  H14 UNL     1       6.822   1.406   0.526  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.524   1.344  -1.246  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.656   0.010  -1.888  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.262   0.585  -1.422  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   15
CONECT    3    4    8
CONECT    4    5   30   31
CONECT    5    6    6    7
CONECT    7   32
CONECT    8    9    9   14
CONECT    9   10   33
CONECT   10   11   12   12
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15
CONECT   15   16   16
CONECT   16   17   36
CONECT   17   18   18   26
CONECT   18   19   37
CONECT   19   20   20   38
CONECT   20   21   25
CONECT   21   22   23   23   24
CONECT   21   24
CONECT   22   39   40   41
CONECT   25   26   26   42
CONECT   26   43
END

HMDB0060620
     RDKit          3D
Sulindac sulfone
 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.4622    2.0572    2.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    0.9018    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275    0.2135    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672    0.5260    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5122    0.9825   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464    0.2558   -1.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6432    2.3597   -0.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224   -0.8584   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -1.8573   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -2.7810   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -3.7675   -2.3802 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -2.7289   -1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -1.7310   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -0.8182   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    0.2953    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    0.7635    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    0.3646    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    0.0451    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573   -0.2689    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.2836    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.6733   -0.2365 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8247    0.7593   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335   -1.3877   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089   -1.5392    0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    0.0276   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454    0.3412   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    2.2001    2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844    1.9249    2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    3.0110    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686    1.2664    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508   -0.4356    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8876    3.0236   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -1.9275   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -3.4571   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -1.7136   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    1.6343    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    0.0571    2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.5144    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764    0.3871   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217    1.4065    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242    1.3442   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    0.0101   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623    0.5848   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 20 25  1  0
 25 26  2  0
 15  2  1  0
 26 17  1  0
 14  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 25 42  1  0
 26 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sulindac sulphone	Generator

Chemical Formula

C₂₀H₁₇FO₄S

Average Molecular Weight

372.41

Monoisotopic Molecular Weight

372.083157927

IUPAC Name

2-{5-fluoro-1-[(4-methanesulfonylphenyl)methylidene]-2-methyl-1H-inden-3-yl}acetic acid

Traditional Name

{6-fluoro-3-[(4-methanesulfonylphenyl)methylidene]-2-methylinden-1-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CC1=C(CC(O)=O)C2=C(C=CC(F)=C2)C1=CC1=CC=C(C=C1)S(C)(=O)=O

InChI Identifier

InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)

InChI Key

MVGSNCBCUWPVDA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indenes and isoindenes. Indenes and isoindenes are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indenes and isoindenes

Sub Class

Not Available

Direct Parent

Indenes and isoindenes

Alternative Parents

Substituents

Benzenesulfonyl group
Indene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Sulfonyl
Sulfone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organohalogen compound
Organofluoride
Organooxygen compound
Organosulfur compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060620)

Organ

Kidney (HMDB: HMDB0060620)
Liver (HMDB: HMDB0060620)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060620)

Cellular substructure

Cytoplasm (HMDB: HMDB0060620)
Membrane (HMDB: HMDB0060620)

Source

Endogenous

Endogenous (HMDB: HMDB0060620)

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	2.94	ALOGPS
logP	3.03	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.2 m³·mol⁻¹	ChemAxon
Polarizability	38.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	187.814	30932474
DeepCCS	[M-H]-	185.456	30932474
DeepCCS	[M-2H]-	219.16	30932474
DeepCCS	[M+Na]+	194.388	30932474
AllCCS	[M+H]+	186.8	32859911
AllCCS	[M+H-H2O]+	183.8	32859911
AllCCS	[M+NH4]+	189.5	32859911
AllCCS	[M+Na]+	190.3	32859911
AllCCS	[M-H]-	184.8	32859911
AllCCS	[M+Na-2H]-	184.4	32859911
AllCCS	[M+HCOO]-	184.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.21 minutes	32390414
Predicted by Siyang on May 30, 2022	15.1883 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.81 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2692.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	395.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	193.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	211.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	278.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	685.8 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	723.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	75.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1357.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	546.3 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	1578.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	432.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	418.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	280.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	182.7 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	12.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulindac sulfone	CC1=C(CC(O)=O)C2=C(C=CC(F)=C2)C1=CC1=CC=C(C=C1)S(C)(=O)=O	5586.4	Standard polar	33892256
Sulindac sulfone	CC1=C(CC(O)=O)C2=C(C=CC(F)=C2)C1=CC1=CC=C(C=C1)S(C)(=O)=O	2959.9	Standard non polar	33892256
Sulindac sulfone	CC1=C(CC(O)=O)C2=C(C=CC(F)=C2)C1=CC1=CC=C(C=C1)S(C)(=O)=O	3345.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulindac sulfone,1TMS,isomer #1	CC1=C(CC(=O)O[Si](C)(C)C)C2=CC(F)=CC=C2C1=CC1=CC=C(S(C)(=O)=O)C=C1	3232.2	Semi standard non polar	33892256
Sulindac sulfone,1TBDMS,isomer #1	CC1=C(CC(=O)O[Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C2C1=CC1=CC=C(S(C)(=O)=O)C=C1	3465.0	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 - Sulindac sulfone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-2079000000-a74cccb4de104b3fcf3e	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulindac sulfone GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-8029400000-0f2bd935f2fdff0811de	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulindac 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 - Sulindac sulfone 10V, Positive-QTOF	splash10-0a4i-0009000000-62ffcdabda5907742228	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulindac sulfone 20V, Positive-QTOF	splash10-0adi-0439000000-1a4f9e63872032bd0ab3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulindac sulfone 40V, Positive-QTOF	splash10-059b-3892000000-5d031de70a7b2199fc5e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulindac sulfone 10V, Negative-QTOF	splash10-00fr-0009000000-5602af31e206581812fc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulindac sulfone 20V, Negative-QTOF	splash10-004i-5009000000-e77fb070bbf676ae83d2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulindac sulfone 40V, Negative-QTOF	splash10-004i-9010000000-f1f77e9347ea316d7869	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulindac sulfone 10V, Positive-QTOF	splash10-00b9-0009000000-ac2353f1619c65e5520f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulindac sulfone 20V, Positive-QTOF	splash10-00b9-0009000000-5de4ebd0a5c1d70d55f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulindac sulfone 40V, Positive-QTOF	splash10-053b-0195000000-fd1b8bc5595444c6038a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulindac sulfone 10V, Negative-QTOF	splash10-00b9-0009000000-1d86cb3b9c67ef354186	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulindac sulfone 20V, Negative-QTOF	splash10-004i-0009000000-9f0fb5b4628e5410f6c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulindac sulfone 40V, Negative-QTOF	splash10-004i-9125000000-81ca067c17dd12dc3aec	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

114866

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 Sulindac sulfone (HMDB0060620)

MOL for HMDB0060620 (Sulindac sulfone)

3D MOL for HMDB0060620 (Sulindac sulfone)

3D SDF for HMDB0060620 (Sulindac sulfone)

3D-SDF for HMDB0060620 (Sulindac sulfone)

PDB for HMDB0060620 (Sulindac sulfone)

3D PDB for HMDB0060620 (Sulindac sulfone)

SMILES for HMDB0060620 (Sulindac sulfone)

INCHI for HMDB0060620 (Sulindac sulfone)

Structure for HMDB0060620 (Sulindac sulfone)

3D Structure for HMDB0060620 (Sulindac sulfone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra