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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:37:09 UTC

Update Date

2021-09-26 22:52:13 UTC

HMDB ID

HMDB0244464

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

Description

2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review very few articles have been published on 2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]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


  Mrv1652309102123372D          

 30 33  0  0  0  0            999 V2000
   -1.6384    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    3.9855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    3.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114    4.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    2.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    1.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 F   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 12 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END

HMDB0244464
     RDKit          3D
2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol...
 51 54  0  0  0  0  0  0  0  0999 V2000
    6.7540   -0.0357   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.3065   -0.6146 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2034   -1.9320    0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131   -2.3422   -1.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169   -0.5324   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009   -0.1311    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    0.4720    1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    0.6902    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186    1.3047    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    0.4336    1.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    0.3512    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -0.6079    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -1.1284    1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -2.0884    2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233   -2.4123    3.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982   -3.3590    4.4304 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -1.7488    4.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -0.7869    3.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -0.1569    3.7899 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.4340    2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -0.9730   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -0.7279   -2.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335    0.0541   -2.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    1.0590   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    2.0327   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    2.7345   -2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627    3.3554   -2.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173    2.7598   -3.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.2875   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -0.3138   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421   -0.4295   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744    0.5957   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    0.6398   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671   -0.2813    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    0.7834    2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    1.7928    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544    2.1845    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -2.5901    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -1.9966    5.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951   -2.0956   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606   -0.5850   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -1.6748   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689   -0.1900   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -0.6039   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    0.6187   -3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    1.6211   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756    2.7491   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413    1.4954   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520    3.6591   -3.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    0.4131   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -0.6234   -2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  8 29  1  0
 29 30  2  0
 30  5  1  0
 20 10  1  0
 24 11  1  0
 20 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 14 38  1  0
 17 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END


  Mrv1652309102123372D          

 30 33  0  0  0  0            999 V2000
   -1.6384    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    3.9855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    3.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114    4.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    2.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    1.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 F   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 12 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244464

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)C1=CC=C(CN2C3=C(CCCC3CC(O)=O)C3=CC(F)=CC(F)=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21F2NO4S/c1-30(28,29)16-7-5-13(6-8-16)12-25-21-14(9-20(26)27)3-2-4-17(21)18-10-15(23)11-19(24)22(18)25/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,26,27)

> <INCHI_KEY>
GMJWAIMJHBTYPD-UHFFFAOYSA-N

> <FORMULA>
C22H21F2NO4S

> <MOLECULAR_WEIGHT>
433.47

> <EXACT_MASS>
433.11593566

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.51599704396489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{6,8-difluoro-9-[(4-methanesulfonylphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl}acetic acid

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.8515170029999997

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.707287945831467

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.273267801969586

> <JCHEM_POLAR_SURFACE_AREA>
76.37

> <JCHEM_REFRACTIVITY>
109.3419

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6,8-difluoro-9-[(4-methanesulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244464
     RDKit          3D
2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol...
 51 54  0  0  0  0  0  0  0  0999 V2000
    6.7540   -0.0357   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.3065   -0.6146 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2034   -1.9320    0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131   -2.3422   -1.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169   -0.5324   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009   -0.1311    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    0.4720    1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    0.6902    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186    1.3047    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    0.4336    1.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    0.3512    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -0.6079    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -1.1284    1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -2.0884    2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233   -2.4123    3.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982   -3.3590    4.4304 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -1.7488    4.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -0.7869    3.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -0.1569    3.7899 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.4340    2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -0.9730   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -0.7279   -2.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335    0.0541   -2.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    1.0590   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    2.0327   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    2.7345   -2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627    3.3554   -2.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173    2.7598   -3.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.2875   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -0.3138   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421   -0.4295   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744    0.5957   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    0.6398   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671   -0.2813    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    0.7834    2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    1.7928    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544    2.1845    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -2.5901    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -1.9966    5.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951   -2.0956   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606   -0.5850   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -1.6748   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689   -0.1900   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -0.6039   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    0.6187   -3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    1.6211   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756    2.7491   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413    1.4954   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520    3.6591   -3.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    0.4131   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -0.6234   -2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  8 29  1  0
 29 30  2  0
 30  5  1  0
 20 10  1  0
 24 11  1  0
 20 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 14 38  1  0
 17 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.058   8.210   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -1.725   7.440   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -2.495   6.106   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.955   8.773   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.391   6.670   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.943   7.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.276   6.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.276   5.130   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.943   4.360   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.391   5.130   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.610   4.360   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.610   2.820   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.410  -0.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.838   3.699   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.344   4.019   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.820   5.484   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.375   2.875   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   29  F   UNK     0       0.382   3.699   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0      -0.727  -1.519   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   14   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   23   12                                                  
CONECT   29   27                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0244464
HETATM    1  C1  UNL     1       6.754  -0.036  -1.114  1.00  0.00           C  
HETATM    2  S1  UNL     1       5.626  -1.307  -0.615  1.00  0.00           S  
HETATM    3  O1  UNL     1       6.203  -1.932   0.644  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.413  -2.342  -1.675  1.00  0.00           O  
HETATM    5  C2  UNL     1       4.117  -0.532  -0.136  1.00  0.00           C  
HETATM    6  C3  UNL     1       3.901  -0.131   1.164  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.712   0.472   1.568  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.691   0.690   0.660  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.419   1.305   1.120  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.712   0.434   1.093  1.00  0.00           N  
HETATM   11  C7  UNL     1      -1.563   0.351   0.044  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.480  -0.608   0.365  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.200  -1.128   1.628  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.810  -2.088   2.397  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.323  -2.412   3.636  1.00  0.00           C  
HETATM   16  F1  UNL     1      -2.898  -3.359   4.430  1.00  0.00           F  
HETATM   17  C12 UNL     1      -1.209  -1.749   4.087  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.605  -0.787   3.306  1.00  0.00           C  
HETATM   19  F2  UNL     1       0.473  -0.157   3.790  1.00  0.00           F  
HETATM   20  C14 UNL     1      -1.073  -0.434   2.043  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.563  -0.973  -0.578  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.279  -0.728  -2.004  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.033   0.054  -2.302  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.696   1.059  -1.243  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.890   2.033  -1.214  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.992   2.735  -2.517  1.00  0.00           C  
HETATM   27  O3  UNL     1      -1.963   3.355  -2.919  1.00  0.00           O  
HETATM   28  O4  UNL     1      -4.117   2.760  -3.322  1.00  0.00           O  
HETATM   29  C21 UNL     1       1.914   0.287  -0.634  1.00  0.00           C  
HETATM   30  C22 UNL     1       3.101  -0.314  -1.037  1.00  0.00           C  
HETATM   31  H1  UNL     1       7.742  -0.430  -1.438  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.974   0.596  -0.207  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.297   0.640  -1.855  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.667  -0.281   1.897  1.00  0.00           H  
HETATM   35  H5  UNL     1       2.601   0.783   2.608  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.564   1.793   2.127  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.254   2.185   0.430  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.676  -2.590   2.024  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.826  -1.997   5.054  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.695  -2.096  -0.468  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.561  -0.585  -0.212  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.220  -1.675  -2.597  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.169  -0.190  -2.447  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.159  -0.604  -2.448  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.176   0.619  -3.257  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.807   1.621  -1.491  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.776   2.749  -0.371  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.841   1.495  -1.057  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.552   3.659  -3.503  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.186   0.413  -1.399  1.00  0.00           H  
HETATM   51  H21 UNL     1       3.253  -0.623  -2.057  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   30
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9   29
CONECT    9   10   36   37
CONECT   10   11   20
CONECT   11   12   12   24
CONECT   12   13   21
CONECT   13   14   14   20
CONECT   14   15   38
CONECT   15   16   17   17
CONECT   17   18   39
CONECT   18   19   20   20
CONECT   21   22   40   41
CONECT   22   23   42   43
CONECT   23   24   44   45
CONECT   24   25   46
CONECT   25   26   47   48
CONECT   26   27   27   28
CONECT   28   49
CONECT   29   30   30   50
CONECT   30   51
END

HMDB0244464
     RDKit          3D
2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol...
 51 54  0  0  0  0  0  0  0  0999 V2000
    6.7540   -0.0357   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.3065   -0.6146 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2034   -1.9320    0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131   -2.3422   -1.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169   -0.5324   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009   -0.1311    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    0.4720    1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    0.6902    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186    1.3047    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    0.4336    1.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    0.3512    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -0.6079    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -1.1284    1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -2.0884    2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233   -2.4123    3.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982   -3.3590    4.4304 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -1.7488    4.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -0.7869    3.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -0.1569    3.7899 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.4340    2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -0.9730   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -0.7279   -2.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335    0.0541   -2.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    1.0590   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    2.0327   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    2.7345   -2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627    3.3554   -2.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173    2.7598   -3.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.2875   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -0.3138   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421   -0.4295   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744    0.5957   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    0.6398   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671   -0.2813    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    0.7834    2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    1.7928    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544    2.1845    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -2.5901    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -1.9966    5.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951   -2.0956   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606   -0.5850   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -1.6748   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689   -0.1900   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -0.6039   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    0.6187   -3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    1.6211   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756    2.7491   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413    1.4954   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520    3.6591   -3.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    0.4131   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -0.6234   -2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  8 29  1  0
 29 30  2  0
 30  5  1  0
 20 10  1  0
 24 11  1  0
 20 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 14 38  1  0
 17 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetate	Generator
2-[6,8-Difluoro-9-[(4-methylsulphonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetate	Generator
2-[6,8-Difluoro-9-[(4-methylsulphonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid	Generator

Chemical Formula

C₂₂H₂₁F₂NO₄S

Average Molecular Weight

433.47

Monoisotopic Molecular Weight

433.11593566

IUPAC Name

2-{6,8-difluoro-9-[(4-methanesulfonylphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl}acetic acid

Traditional Name

{6,8-difluoro-9-[(4-methanesulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)C1=CC=C(CN2C3=C(CCCC3CC(O)=O)C3=CC(F)=CC(F)=C23)C=C1

InChI Identifier

InChI=1S/C22H21F2NO4S/c1-30(28,29)16-7-5-13(6-8-16)12-25-21-14(9-20(26)27)3-2-4-17(21)18-10-15(23)11-19(24)22(18)25/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,26,27)

InChI Key

GMJWAIMJHBTYPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
N-alkylindole
3-alkylindole
Benzenesulfonyl group
Indole
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Sulfone
Sulfonyl
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.51	ALOGPS
logP	3.85	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.34 m³·mol⁻¹	ChemAxon
Polarizability	42.52 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	229.645	30932474
DeepCCS	[M+Na]+	205.211	30932474
AllCCS	[M+H]+	198.1	32859911
AllCCS	[M+H-H2O]+	195.7	32859911
AllCCS	[M+NH4]+	200.2	32859911
AllCCS	[M+Na]+	200.9	32859911
AllCCS	[M-H]-	196.3	32859911
AllCCS	[M+Na-2H]-	196.1	32859911
AllCCS	[M+HCOO]-	196.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid	CS(=O)(=O)C1=CC=C(CN2C3=C(CCCC3CC(O)=O)C3=CC(F)=CC(F)=C23)C=C1	5973.8	Standard polar	33892256
2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid	CS(=O)(=O)C1=CC=C(CN2C3=C(CCCC3CC(O)=O)C3=CC(F)=CC(F)=C23)C=C1	3214.9	Standard non polar	33892256
2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid	CS(=O)(=O)C1=CC=C(CN2C3=C(CCCC3CC(O)=O)C3=CC(F)=CC(F)=C23)C=C1	3634.0	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 - 2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gbc-2219500000-c875397417e3e4e71a65	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]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-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid 10V, Positive-QTOF	splash10-00lr-0001900000-3ecb656c161068644db9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid 20V, Positive-QTOF	splash10-001l-3103900000-6a9e3352f5499c9f8796	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid 40V, Positive-QTOF	splash10-000x-4095000000-3cf1abd715b7b3bea461	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid 10V, Negative-QTOF	splash10-014r-0009000000-c2e84acc635f4fb3709d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid 20V, Negative-QTOF	splash10-014r-0039400000-c359efa82cc8a1b4e9e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid 40V, Negative-QTOF	splash10-01b9-1094000000-a6340c5c27bdf4d6fd6c	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

114573

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129360

PDB ID

Not Available

ChEBI ID

91930

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-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (HMDB0244464)

MOL for HMDB0244464 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

3D MOL for HMDB0244464 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

3D SDF for HMDB0244464 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

3D-SDF for HMDB0244464 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

PDB for HMDB0244464 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

3D PDB for HMDB0244464 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

SMILES for HMDB0244464 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

INCHI for HMDB0244464 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

Structure for HMDB0244464 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

3D Structure for HMDB0244464 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra