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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:15:48 UTC

Update Date

2021-09-26 22:55:08 UTC

HMDB ID

HMDB0246228

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid

Description

2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid 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). Based on a literature review very few articles have been published on 2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112101162D          

 25 27  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
    2.6167    3.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    3.9911    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  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  4 20  1  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

HMDB0246228
     RDKit          3D
2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic...
 42 44  0  0  0  0  0  0  0  0999 V2000
   -2.1770    3.2212    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    1.7383    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    0.8469    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614    1.1952    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590    0.7301   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    0.1149   -2.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3793    0.9281   -1.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619   -0.4953    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -1.7341   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -2.8940   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -4.1269   -0.2081 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -2.8579    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -1.5998    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -0.4243    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    1.0007    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017    1.5534    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    0.9233    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    1.1585   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    0.6457   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -0.1208    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615   -0.7966    0.6652 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.0741   -2.4311   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9469    0.1463    0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -0.3654    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.1508    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    3.6851   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102    3.5169    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    3.6816    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005    2.2922    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093    0.7648    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1693    0.7667   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -1.8289   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -3.7599   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -1.5429    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    2.6805    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    1.7597   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394    0.8274   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0094   -2.4008   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -3.1207    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926   -2.8175    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -0.9701    2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -0.0412    2.2685 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
 20 24  1  0
 24 25  2  0
 15  2  1  0
 25 17  1  0
 14  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  4 30  1  0
  7 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 22 38  1  0
 22 39  1  0
 22 40  1  0
 24 41  1  0
 25 42  1  0
M  END


  Mrv1652309112101162D          

 25 27  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
    2.6167    3.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    3.9911    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  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  4 20  1  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246228

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)

> <INCHI_KEY>
MLKXDPUZXIRXEP-UHFFFAOYSA-N

> <FORMULA>
C20H17FO3S

> <MOLECULAR_WEIGHT>
356.41

> <EXACT_MASS>
356.088243744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
37.32694062351539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.9261546376666665

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.371149972919564

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.090206179274625

> <JCHEM_PKA_STRONGEST_BASIC>
-8.134925876008337

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
99.5588

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulindac

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246228
     RDKit          3D
2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic...
 42 44  0  0  0  0  0  0  0  0999 V2000
   -2.1770    3.2212    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    1.7383    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    0.8469    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614    1.1952    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590    0.7301   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    0.1149   -2.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3793    0.9281   -1.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619   -0.4953    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -1.7341   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -2.8940   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -4.1269   -0.2081 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -2.8579    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -1.5998    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -0.4243    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    1.0007    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017    1.5534    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    0.9233    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    1.1585   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    0.6457   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -0.1208    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615   -0.7966    0.6652 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.0741   -2.4311   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9469    0.1463    0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -0.3654    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.1508    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    3.6851   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102    3.5169    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    3.6816    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005    2.2922    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093    0.7648    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1693    0.7667   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -1.8289   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -3.7599   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -1.5429    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    2.6805    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    1.7597   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394    0.8274   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0094   -2.4008   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -3.1207    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926   -2.8175    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -0.9701    2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -0.0412    2.2685 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
 20 24  1  0
 24 25  2  0
 15  2  1  0
 25 17  1  0
 14  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  4 30  1  0
  7 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 22 38  1  0
 22 39  1  0
 22 40  1  0
 24 41  1  0
 25 42  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -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       4.884   5.665   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.902   7.450   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0       5.198  -2.843   0.000  0.00  0.00           F+0
HETATM   22  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.287  -5.158   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.793  -4.838   0.000  0.00  0.00           O+0
HETATM   25  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   22                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6   17                                                  
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                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19    4                                                       
CONECT   21   19                                                            
CONECT   22    3   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0246228
HETATM    1  C1  UNL     1      -2.177   3.221   0.302  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.054   1.738   0.227  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.015   0.847   0.109  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.461   1.195   0.027  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.059   0.730  -1.231  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.319   0.115  -2.064  1.00  0.00           O  
HETATM    7  O2  UNL     1      -6.379   0.928  -1.550  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.462  -0.495   0.072  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.060  -1.734  -0.055  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.322  -2.894  -0.085  1.00  0.00           C  
HETATM   11  F1  UNL     1      -2.898  -4.127  -0.208  1.00  0.00           F  
HETATM   12  C9  UNL     1      -0.952  -2.858   0.009  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.359  -1.600   0.138  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.074  -0.424   0.173  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.757   1.001   0.279  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.402   1.553   0.355  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.701   0.923   0.421  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.643   1.158  -0.594  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.921   0.646  -0.526  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.338  -0.121   0.538  1.00  0.00           C  
HETATM   21  S1  UNL     1       5.961  -0.797   0.665  1.00  0.00           S  
HETATM   22  C18 UNL     1       6.074  -2.431  -0.057  1.00  0.00           C  
HETATM   23  O3  UNL     1       6.947   0.146   0.015  1.00  0.00           O  
HETATM   24  C19 UNL     1       3.428  -0.365   1.548  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.152   0.151   1.472  1.00  0.00           C  
HETATM   26  H1  UNL     1      -2.147   3.685  -0.710  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.110   3.517   0.852  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.348   3.682   0.878  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.601   2.292   0.077  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.009   0.765   0.897  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.169   0.767  -0.932  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.133  -1.829  -0.133  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.331  -3.760  -0.013  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.693  -1.543   0.184  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.386   2.680   0.371  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.311   1.760  -1.423  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.639   0.827  -1.303  1.00  0.00           H  
HETATM   38  H13 UNL     1       6.009  -2.401  -1.167  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.316  -3.121   0.320  1.00  0.00           H  
HETATM   40  H15 UNL     1       7.093  -2.818   0.189  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.751  -0.970   2.390  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.432  -0.041   2.268  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   15
CONECT    3    4    8
CONECT    4    5   29   30
CONECT    5    6    6    7
CONECT    7   31
CONECT    8    9    9   14
CONECT    9   10   32
CONECT   10   11   12   12
CONECT   12   13   33
CONECT   13   14   14   34
CONECT   14   15
CONECT   15   16   16
CONECT   16   17   35
CONECT   17   18   18   25
CONECT   18   19   36
CONECT   19   20   20   37
CONECT   20   21   24
CONECT   21   22   23   23
CONECT   22   38   39   40
CONECT   24   25   25   41
CONECT   25   42
END

HMDB0246228
     RDKit          3D
2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic...
 42 44  0  0  0  0  0  0  0  0999 V2000
   -2.1770    3.2212    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    1.7383    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    0.8469    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614    1.1952    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590    0.7301   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    0.1149   -2.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3793    0.9281   -1.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619   -0.4953    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -1.7341   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -2.8940   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -4.1269   -0.2081 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -2.8579    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -1.5998    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -0.4243    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    1.0007    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017    1.5534    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    0.9233    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    1.1585   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    0.6457   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -0.1208    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615   -0.7966    0.6652 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.0741   -2.4311   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9469    0.1463    0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -0.3654    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.1508    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    3.6851   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102    3.5169    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    3.6816    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005    2.2922    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093    0.7648    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1693    0.7667   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -1.8289   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -3.7599   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -1.5429    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    2.6805    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    1.7597   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394    0.8274   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0094   -2.4008   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -3.1207    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926   -2.8175    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -0.9701    2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -0.0412    2.2685 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
 20 24  1  0
 24 25  2  0
 15  2  1  0
 25 17  1  0
 14  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  4 30  1  0
  7 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 22 38  1  0
 22 39  1  0
 22 40  1  0
 24 41  1  0
 25 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetate	Generator
2-[6-Fluoro-2-methyl-3-[(4-methylsulphinylphenyl)methylidene]-1-indenyl]acetate	Generator
2-[6-Fluoro-2-methyl-3-[(4-methylsulphinylphenyl)methylidene]-1-indenyl]acetic acid	Generator

Chemical Formula

C₂₀H₁₇FO₃S

Average Molecular Weight

356.41

Monoisotopic Molecular Weight

356.088243744

IUPAC Name

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

Traditional Name

sulindac

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

InChI Identifier

InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)

InChI Key

MLKXDPUZXIRXEP-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

Phenyl sulfoxide
Indene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Sulfoxide
Sulfinyl compound
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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.96	ALOGPS
logP	2.93	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-8.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.56 m³·mol⁻¹	ChemAxon
Polarizability	37.33 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]+	180.405	30932474
DeepCCS	[M-H]-	178.047	30932474
DeepCCS	[M-2H]-	212.127	30932474
DeepCCS	[M+Na]+	187.355	30932474
AllCCS	[M+H]+	183.6	32859911
AllCCS	[M+H-H2O]+	180.7	32859911
AllCCS	[M+NH4]+	186.2	32859911
AllCCS	[M+Na]+	187.0	32859911
AllCCS	[M-H]-	181.0	32859911
AllCCS	[M+Na-2H]-	180.4	32859911
AllCCS	[M+HCOO]-	179.9	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid,1TMS,isomer #1	CC1=C(CC(=O)O[Si](C)(C)C)C2=CC(F)=CC=C2C1=CC1=CC=C(S(C)=O)C=C1	3131.3	Semi standard non polar	33892256
2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid,1TMS,isomer #1	CC1=C(CC(=O)O[Si](C)(C)C)C2=CC(F)=CC=C2C1=CC1=CC=C(S(C)=O)C=C1	3261.7	Standard non polar	33892256
2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid,1TMS,isomer #1	CC1=C(CC(=O)O[Si](C)(C)C)C2=CC(F)=CC=C2C1=CC1=CC=C(S(C)=O)C=C1	3509.4	Standard polar	33892256
2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid,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)C=C1	3365.6	Semi standard non polar	33892256
2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid,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)C=C1	3476.9	Standard non polar	33892256
2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid,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)C=C1	3575.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-2059000000-ece6fc407d5a28ded7f3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid 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 - 2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid 10V, Positive-QTOF	splash10-08fr-0009000000-5511d3c3f78fb76e98c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid 20V, Positive-QTOF	splash10-08fr-0019000000-b343514287e840ea8d36	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid 40V, Positive-QTOF	splash10-0002-0191000000-f029d960232313049803	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid 10V, Negative-QTOF	splash10-08fr-0009000000-0fe28922d386908c31b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid 20V, Negative-QTOF	splash10-03di-1019000000-f263869c0c09626f13be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid 40V, Negative-QTOF	splash10-01ow-4092000000-c736a0004fff774e6789	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352

PDB ID

Not Available

ChEBI ID

93811

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid (HMDB0246228)

MOL for HMDB0246228 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

3D MOL for HMDB0246228 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

3D SDF for HMDB0246228 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

3D-SDF for HMDB0246228 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

PDB for HMDB0246228 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

3D PDB for HMDB0246228 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

SMILES for HMDB0246228 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

INCHI for HMDB0246228 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

Structure for HMDB0246228 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

3D Structure for HMDB0246228 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra