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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:09:51 UTC

Update Date

2021-09-26 22:56:38 UTC

HMDB ID

HMDB0247151

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Turofexorate isopropyl

Description

Turofexorate isopropyl, also known as FXR-450, belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review a small amount of articles have been published on Turofexorate isopropyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Turofexorate isopropyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Turofexorate isopropyl 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


  Mrv0541 05031421292D          

 32 35  0  0  0  0            999 V2000
   -1.4401   -1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377   -0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -0.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597   -0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722   -0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    1.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   -1.3173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262    0.2906    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305   -0.7062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    0.6908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    1.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -1.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -1.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16  7  2  0  0  0  0
 17 12  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20  8  2  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 15  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 13  1  0  0  0  0
 25 21  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
 29 12  1  0  0  0  0
 29 13  1  0  0  0  0
 29 23  1  0  0  0  0
 30 23  2  0  0  0  0
 31 24  2  0  0  0  0
 32 14  1  0  0  0  0
 32 24  1  0  0  0  0
M  END

HMDB0247151
     RDKit          3D
Turofexorate isopropyl
 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.0286   -3.7680    1.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753   -3.4842    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -4.7916   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -2.6319    0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625   -1.3459   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -0.9935   -0.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163   -0.5622   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477   -1.1664    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -0.7025    0.3725 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -1.3602    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -2.1825    2.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.2998    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -0.9067    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551   -0.7862    1.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -1.0724    2.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213   -0.9698    3.4683 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.4687    3.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841   -1.7735    5.0258 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -1.5823    3.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.2936   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    1.5080   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    2.7029    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.7689   -2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    1.5889   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860    0.7806   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    1.4064   -1.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    2.6381   -1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    3.6536   -2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294    4.8208   -2.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    4.9842   -2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929    3.9518   -1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    2.7735   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -3.8861    2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765   -4.6508    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756   -2.8762    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513   -2.9419    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -5.6519    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -4.6955   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -4.9313   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -2.1830    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -0.7259    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650   -0.4742    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -1.8923    3.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392   -0.2277   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    0.6930    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    3.3428    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    3.2052   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    2.2984    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    0.8127   -2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    1.9984   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.5013   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839    1.0712   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    3.5192   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312    5.6569   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    5.9043   -2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    4.1103   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25  7  1  0
 32 27  1  0
 19 12  1  0
 32 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  8 40  1  0
 13 41  1  0
 14 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 26 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
M  END


  Mrv0541 05031421292D          

 32 35  0  0  0  0            999 V2000
   -1.4401   -1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377   -0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -0.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597   -0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722   -0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    1.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   -1.3173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262    0.2906    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305   -0.7062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    0.6908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    1.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -1.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -1.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16  7  2  0  0  0  0
 17 12  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20  8  2  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 15  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 13  1  0  0  0  0
 25 21  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
 29 12  1  0  0  0  0
 29 13  1  0  0  0  0
 29 23  1  0  0  0  0
 30 23  2  0  0  0  0
 31 24  2  0  0  0  0
 32 14  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247151

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC(=O)C1=CN(CC(C)(C)C2=C1NC1=CC=CC=C21)C(=O)C1=CC(F)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3

> <INCHI_KEY>
INASOKQDNHHMRE-UHFFFAOYSA-N

> <FORMULA>
C25H24F2N2O3

> <MOLECULAR_WEIGHT>
438.4665

> <EXACT_MASS>
438.175499054

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
45.616898139783736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
5.109778353666666

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.579931465581769

> <JCHEM_PKA_STRONGEST_BASIC>
-4.483563704181769

> <JCHEM_POLAR_SURFACE_AREA>
62.400000000000006

> <JCHEM_REFRACTIVITY>
117.90229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2H,6H-azepino[4,5-b]indole-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247151
     RDKit          3D
Turofexorate isopropyl
 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.0286   -3.7680    1.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753   -3.4842    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -4.7916   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -2.6319    0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625   -1.3459   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -0.9935   -0.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163   -0.5622   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477   -1.1664    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -0.7025    0.3725 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -1.3602    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -2.1825    2.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.2998    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -0.9067    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551   -0.7862    1.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -1.0724    2.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213   -0.9698    3.4683 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.4687    3.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841   -1.7735    5.0258 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -1.5823    3.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.2936   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    1.5080   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    2.7029    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.7689   -2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    1.5889   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860    0.7806   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    1.4064   -1.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    2.6381   -1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    3.6536   -2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294    4.8208   -2.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    4.9842   -2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929    3.9518   -1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    2.7735   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -3.8861    2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765   -4.6508    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756   -2.8762    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513   -2.9419    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -5.6519    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -4.6955   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -4.9313   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -2.1830    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -0.7259    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650   -0.4742    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -1.8923    3.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392   -0.2277   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    0.6930    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    3.3428    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    3.2052   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    2.2984    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    0.8127   -2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    1.9984   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.5013   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839    1.0712   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    3.5192   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312    5.6569   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    5.9043   -2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    4.1103   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25  7  1  0
 32 27  1  0
 19 12  1  0
 32 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  8 40  1  0
 13 41  1  0
 14 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 26 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   16                                                       
CONECT    8    6   20                                                       
CONECT    9   10   15                                                       
CONECT   10    9   18                                                       
CONECT   11   15   19                                                       
CONECT   12   17   29                                                       
CONECT   13   25   29                                                       
CONECT   14    1    2   32                                                  
CONECT   15    9   11   23                                                  
CONECT   16    7   20   21                                                  
CONECT   17   12   22   24                                                  
CONECT   18   10   19   26                                                  
CONECT   19   11   18   27                                                  
CONECT   20    8   16   28                                                  
CONECT   21   16   22   25                                                  
CONECT   22   17   21   28                                                  
CONECT   23   15   29   30                                                  
CONECT   24   17   31   32                                                  
CONECT   25    3    4   13   21                                             
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20   22                                                       
CONECT   29   12   13   23                                                  
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   14   24                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0247151
HETATM    1  C1  UNL     1      -4.029  -3.768   1.962  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.675  -3.484   0.513  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.497  -4.792  -0.222  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.566  -2.632   0.400  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.662  -1.346  -0.171  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.768  -0.993  -0.572  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.416  -0.562  -0.223  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.348  -1.166   0.269  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.002  -0.703   0.373  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.702  -1.360   1.421  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.997  -2.182   2.177  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.078  -1.300   1.833  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.164  -0.907   1.088  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.455  -0.786   1.603  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.682  -1.072   2.922  1.00  0.00           C  
HETATM   16  F1  UNL     1       6.921  -0.970   3.468  1.00  0.00           F  
HETATM   17  C12 UNL     1       4.632  -1.469   3.696  1.00  0.00           C  
HETATM   18  F2  UNL     1       4.784  -1.774   5.026  1.00  0.00           F  
HETATM   19  C13 UNL     1       3.367  -1.582   3.179  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.675   0.294  -0.355  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.034   1.508  -0.863  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.518   2.703   0.017  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.622   1.769  -2.273  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.407   1.589  -1.024  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.486   0.781  -0.788  1.00  0.00           C  
HETATM   26  N2  UNL     1      -2.602   1.406  -1.140  1.00  0.00           N  
HETATM   27  C20 UNL     1      -2.325   2.638  -1.618  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.125   3.654  -2.099  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.529   4.821  -2.520  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.164   4.984  -2.467  1.00  0.00           C  
HETATM   31  C24 UNL     1      -0.393   3.952  -1.982  1.00  0.00           C  
HETATM   32  C25 UNL     1      -0.961   2.773  -1.555  1.00  0.00           C  
HETATM   33  H1  UNL     1      -3.124  -3.886   2.598  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.676  -4.651   2.040  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.576  -2.876   2.341  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.551  -2.942   0.083  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.912  -5.652   0.341  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.983  -4.696  -1.214  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.408  -4.931  -0.436  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.529  -2.183   0.657  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.060  -0.726   0.036  1.00  0.00           H  
HETATM   42  H10 UNL     1       6.265  -0.474   0.981  1.00  0.00           H  
HETATM   43  H11 UNL     1       2.542  -1.892   3.799  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.239  -0.228  -1.198  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.535   0.693   0.308  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.683   3.343   0.311  1.00  0.00           H  
HETATM   47  H15 UNL     1       2.348   3.205  -0.507  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.963   2.298   0.965  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.133   0.813  -2.577  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.837   1.998  -2.999  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.420   2.501  -2.167  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.584   1.071  -1.085  1.00  0.00           H  
HETATM   53  H21 UNL     1      -4.204   3.519  -2.138  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.131   5.657  -2.911  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.691   5.904  -2.799  1.00  0.00           H  
HETATM   56  H24 UNL     1       0.664   4.110  -1.950  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   25
CONECT    8    9   40
CONECT    9   10   20
CONECT   10   11   11   12
CONECT   12   13   13   19
CONECT   13   14   41
CONECT   14   15   15   42
CONECT   15   16   17
CONECT   17   18   19   19
CONECT   19   43
CONECT   20   21   44   45
CONECT   21   22   23   24
CONECT   22   46   47   48
CONECT   23   49   50   51
CONECT   24   25   25   32
CONECT   25   26
CONECT   26   27   52
CONECT   27   28   28   32
CONECT   28   29   53
CONECT   29   30   30   54
CONECT   30   31   55
CONECT   31   32   32   56
END

HMDB0247151
     RDKit          3D
Turofexorate isopropyl
 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.0286   -3.7680    1.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753   -3.4842    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -4.7916   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -2.6319    0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625   -1.3459   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -0.9935   -0.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163   -0.5622   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477   -1.1664    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -0.7025    0.3725 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -1.3602    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -2.1825    2.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.2998    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -0.9067    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551   -0.7862    1.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -1.0724    2.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213   -0.9698    3.4683 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.4687    3.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841   -1.7735    5.0258 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -1.5823    3.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.2936   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    1.5080   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    2.7029    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.7689   -2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    1.5889   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860    0.7806   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    1.4064   -1.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    2.6381   -1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    3.6536   -2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294    4.8208   -2.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    4.9842   -2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929    3.9518   -1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    2.7735   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -3.8861    2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765   -4.6508    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756   -2.8762    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513   -2.9419    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -5.6519    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -4.6955   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -4.9313   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -2.1830    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -0.7259    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650   -0.4742    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -1.8923    3.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392   -0.2277   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    0.6930    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    3.3428    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    3.2052   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    2.2984    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    0.8127   -2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    1.9984   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.5013   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839    1.0712   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    3.5192   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312    5.6569   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    5.9043   -2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    4.1103   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25  7  1  0
 32 27  1  0
 19 12  1  0
 32 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  8 40  1  0
 13 41  1  0
 14 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 26 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Turofexoric acid isopropyl	Generator
FXR-450	HMDB
FXR-450WAY-362450XL335	HMDB
TUROFEXate isopropyl	HMDB
TUROFEXic acid isopropyl	HMDB
Propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylic acid	HMDB

Chemical Formula

C₂₅H₂₄F₂N₂O₃

Average Molecular Weight

438.4665

Monoisotopic Molecular Weight

438.175499054

IUPAC Name

propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate

Traditional Name

isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2H,6H-azepino[4,5-b]indole-5-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C)OC(=O)C1=CN(CC(C)(C)C2=C1NC1=CC=CC=C21)C(=O)C1=CC(F)=C(F)C=C1

InChI Identifier

InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3

InChI Key

INASOKQDNHHMRE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
3-alkylindole
Benzoic acid or derivatives
Benzamide
Benzoyl
Fluorobenzene
Halobenzene
Azepine
Benzenoid
Aryl fluoride
Monocyclic benzene moiety
Aryl halide
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Heteroaromatic compound
Pyrrole
Tertiary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organohalogen compound
Carbonyl group
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	4.78	ALOGPS
logP	5.11	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.58	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.4 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	117.9 m³·mol⁻¹	ChemAxon
Polarizability	45.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]-	241.416	30932474
DeepCCS	[M+Na]+	216.842	30932474
AllCCS	[M+H]+	204.4	32859911
AllCCS	[M+H-H2O]+	202.1	32859911
AllCCS	[M+NH4]+	206.6	32859911
AllCCS	[M+Na]+	207.2	32859911
AllCCS	[M-H]-	204.9	32859911
AllCCS	[M+Na-2H]-	204.9	32859911
AllCCS	[M+HCOO]-	205.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Turofexorate isopropyl	CC(C)OC(=O)C1=CN(CC(C)(C)C2=C1NC1=CC=CC=C21)C(=O)C1=CC(F)=C(F)C=C1	4536.0	Standard polar	33892256
Turofexorate isopropyl	CC(C)OC(=O)C1=CN(CC(C)(C)C2=C1NC1=CC=CC=C21)C(=O)C1=CC(F)=C(F)C=C1	3049.2	Standard non polar	33892256
Turofexorate isopropyl	CC(C)OC(=O)C1=CN(CC(C)(C)C2=C1NC1=CC=CC=C21)C(=O)C1=CC(F)=C(F)C=C1	3186.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Turofexorate isopropyl,1TMS,isomer #1	CC(C)OC(=O)C1=CN(C(=O)C2=CC=C(F)C(F)=C2)CC(C)(C)C2=C1N([Si](C)(C)C)C1=CC=CC=C21	3290.6	Semi standard non polar	33892256
Turofexorate isopropyl,1TMS,isomer #1	CC(C)OC(=O)C1=CN(C(=O)C2=CC=C(F)C(F)=C2)CC(C)(C)C2=C1N([Si](C)(C)C)C1=CC=CC=C21	2747.3	Standard non polar	33892256
Turofexorate isopropyl,1TMS,isomer #1	CC(C)OC(=O)C1=CN(C(=O)C2=CC=C(F)C(F)=C2)CC(C)(C)C2=C1N([Si](C)(C)C)C1=CC=CC=C21	3613.5	Standard polar	33892256
Turofexorate isopropyl,1TBDMS,isomer #1	CC(C)OC(=O)C1=CN(C(=O)C2=CC=C(F)C(F)=C2)CC(C)(C)C2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3427.0	Semi standard non polar	33892256
Turofexorate isopropyl,1TBDMS,isomer #1	CC(C)OC(=O)C1=CN(C(=O)C2=CC=C(F)C(F)=C2)CC(C)(C)C2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	2898.9	Standard non polar	33892256
Turofexorate isopropyl,1TBDMS,isomer #1	CC(C)OC(=O)C1=CN(C(=O)C2=CC=C(F)C(F)=C2)CC(C)(C)C2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3683.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Turofexorate isopropyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6916300000-983e64a7a02ce251a20a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Turofexorate isopropyl 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 - Turofexorate isopropyl 10V, Positive-QTOF	splash10-000i-0006900000-3dae9012542c8599d903	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Turofexorate isopropyl 20V, Positive-QTOF	splash10-004i-1019200000-36e5d438d4ca1f858e7e	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Turofexorate isopropyl 40V, Positive-QTOF	splash10-00dl-2934000000-c3037a9936ca7a6cb907	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Turofexorate isopropyl 10V, Negative-QTOF	splash10-000i-1002900000-70b0e939554f47d575a6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Turofexorate isopropyl 20V, Negative-QTOF	splash10-0udr-1019200000-3f1bd5d147726f27a7fa	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Turofexorate isopropyl 40V, Negative-QTOF	splash10-0a4i-9344000000-4048bf14a1a55cf7e9ce	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Turofexorate isopropyl 10V, Positive-QTOF	splash10-000g-0904600000-e91fe12b55cb02d83279	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Turofexorate isopropyl 20V, Positive-QTOF	splash10-0006-0901400000-c863edc00c96ef4ac419	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Turofexorate isopropyl 40V, Positive-QTOF	splash10-006x-1903000000-e11880b4923cbc13a6fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Turofexorate isopropyl 10V, Negative-QTOF	splash10-000i-0000900000-c0e62683ba845142ff5a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Turofexorate isopropyl 20V, Negative-QTOF	splash10-0f79-0026900000-f7b4d7095cd316059844	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Turofexorate isopropyl 40V, Negative-QTOF	splash10-0zfr-1329100000-b55ac38e20330a7882b3	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

DB12719

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8201699

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10026128

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

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 Turofexorate isopropyl (HMDB0247151)

MOL for HMDB0247151 (Turofexorate isopropyl)

3D MOL for HMDB0247151 (Turofexorate isopropyl)

3D SDF for HMDB0247151 (Turofexorate isopropyl)

3D-SDF for HMDB0247151 (Turofexorate isopropyl)

PDB for HMDB0247151 (Turofexorate isopropyl)

3D PDB for HMDB0247151 (Turofexorate isopropyl)

SMILES for HMDB0247151 (Turofexorate isopropyl)

INCHI for HMDB0247151 (Turofexorate isopropyl)

Structure for HMDB0247151 (Turofexorate isopropyl)

3D Structure for HMDB0247151 (Turofexorate isopropyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra