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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:16:37 UTC

Update Date

2021-09-26 23:13:38 UTC

HMDB ID

HMDB0257343

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester

Description

propan-2-yl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate belongs to the class of organic compounds known as phenyltropanes. Phenyltropanes are compounds containing a phenyl group linked to a tropane moiety. Tropane is an organonitrogenous [3.2.1] bicyclic organic compound. Based on a literature review very few articles have been published on propan-2-yl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3beta-(4-iodophenyl)tropan-2beta-carboxylic acid isopropyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester 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

HMDB0257343
     RDKit          3D
3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester
 46 48  0  0  0  0  0  0  0  0999 V2000
    4.4852    0.0972    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285    1.0541   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    1.8125   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.4172   -0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    0.6898    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427    1.5692    1.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -0.0431    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.1376   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    1.4060   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    1.7184    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    2.8929    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    3.7911   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    5.5859   -0.6733 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143    3.4964   -1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    2.3105   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -1.0090   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -2.3510   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -3.0101    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -2.1685    1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -1.5190    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674   -2.2417   -0.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -3.5670    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    0.1148    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -0.9557   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    0.3727   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    1.7790    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    1.9911   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    1.2362   -2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    2.7850   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971    0.3045    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    0.0890   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    1.0364    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1028    4.2130   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    2.1153   -2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -0.8901   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655   -0.9107   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -2.9942   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -2.8903    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086   -4.0698    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -2.7992    2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -1.3687    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -1.6622    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -3.7624    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -3.6009   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -4.3537   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 46  1  0
M  END


  Mrv1652309112120162D          

 22 24  0  0  0  0            999 V2000
    2.8560    3.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574    2.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732    2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    2.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    1.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0255   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.1887    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257343

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC(=O)C1C2CCC(CC1C1=CC=C(I)C=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C18H24INO2/c1-11(2)22-18(21)17-15(12-4-6-13(19)7-5-12)10-14-8-9-16(17)20(14)3/h4-7,11,14-17H,8-10H2,1-3H3

> <INCHI_KEY>
ZAQLTGAFVMGUMB-UHFFFAOYSA-N

> <FORMULA>
C18H24INO2

> <MOLECULAR_WEIGHT>
413.299

> <EXACT_MASS>
413.08517

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.452907356146554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.2135637599999995

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.052798873327035

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
97.04000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0257343
     RDKit          3D
3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester
 46 48  0  0  0  0  0  0  0  0999 V2000
    4.4852    0.0972    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285    1.0541   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    1.8125   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.4172   -0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    0.6898    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427    1.5692    1.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -0.0431    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.1376   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    1.4060   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    1.7184    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    2.8929    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    3.7911   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    5.5859   -0.6733 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143    3.4964   -1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    2.3105   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -1.0090   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -2.3510   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -3.0101    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -2.1685    1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -1.5190    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674   -2.2417   -0.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -3.5670    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    0.1148    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -0.9557   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    0.3727   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    1.7790    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    1.9911   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    1.2362   -2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    2.7850   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6597   -2.7992    2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -1.3687    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -1.6622    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -3.7624    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -3.6009   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -4.3537   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  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       5.331   7.015   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.894   5.581   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.417   5.352   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.934   4.377   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.496   2.944   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.019   2.714   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.536   1.740   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.035   2.082   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.831   1.122   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.831  -0.418   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.035  -1.378   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.602   0.352   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.062   0.352   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.536  -1.035   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.204   0.352   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.744   0.352   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.514   1.686   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.054   1.686   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.824   0.352   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.054  -0.982   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.514  -0.982   0.000  0.00  0.00           C+0
HETATM   22  I   UNK     0      11.364   0.352   0.000  0.00  0.00           I+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   15                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14    7   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0257344
HETATM    1  C1  UNL     1      -4.691  -0.573   0.425  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.685   0.350   1.045  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.953   0.574   2.514  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.389  -0.225   0.913  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.366   0.386   0.218  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.665   1.504  -0.298  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.012  -0.174   0.058  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.896   0.724  -0.756  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.671   1.643   0.106  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.663   1.172   0.936  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.373   2.067   1.735  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.099   3.424   1.710  1.00  0.00           C  
HETATM   13  I1  UNL     1       4.209   4.730   2.945  1.00  0.00           I  
HETATM   14  C11 UNL     1       2.106   3.895   0.881  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.417   2.992   0.100  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.722   0.033  -1.778  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.877  -1.438  -1.661  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.841  -2.077  -2.597  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.431  -1.792  -1.823  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.033  -1.578  -0.419  1.00  0.00           C  
HETATM   21  N1  UNL     1       1.465  -1.933  -0.395  1.00  0.00           N  
HETATM   22  C18 UNL     1       1.671  -3.322  -0.181  1.00  0.00           C  
HETATM   23  H1  UNL     1      -4.324  -0.889  -0.569  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.626   0.011   0.273  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.887  -1.425   1.102  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.738   1.341   0.514  1.00  0.00           H  
HETATM   27  H5  UNL     1      -5.031   0.442   2.692  1.00  0.00           H  
HETATM   28  H6  UNL     1      -3.411  -0.151   3.157  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.604   1.593   2.771  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.441  -0.186   1.096  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.164   1.383  -1.323  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.841   0.109   0.921  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.141   1.632   2.365  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.888   4.947   0.857  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.638   3.408  -0.544  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.376   0.314  -2.820  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.740   0.536  -1.748  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.880  -1.785  -1.981  1.00  0.00           H  
HETATM   39  H17 UNL     1       1.024  -3.151  -2.730  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.896  -1.516  -3.545  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.901  -0.922  -2.288  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.093  -2.676  -1.893  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.439  -2.271   0.309  1.00  0.00           H  
HETATM   44  H22 UNL     1       1.975  -3.893  -1.080  1.00  0.00           H  
HETATM   45  H23 UNL     1       0.725  -3.768   0.214  1.00  0.00           H  
HETATM   46  H24 UNL     1       2.471  -3.465   0.575  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   26
CONECT    3   27   28   29
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   20   30
CONECT    8    9   16   31
CONECT    9   10   10   15
CONECT   10   11   32
CONECT   11   12   12   33
CONECT   12   13   14
CONECT   14   15   15   34
CONECT   15   35
CONECT   16   17   36   37
CONECT   17   18   21   38
CONECT   18   19   39   40
CONECT   19   20   41   42
CONECT   20   21   43
CONECT   21   22
CONECT   22   44   45   46
END

HMDB0257343
     RDKit          3D
3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester
 46 48  0  0  0  0  0  0  0  0999 V2000
    4.4852    0.0972    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285    1.0541   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    1.8125   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.4172   -0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    0.6898    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427    1.5692    1.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -0.0431    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.1376   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    1.4060   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    1.7184    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    2.8929    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    3.7911   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    5.5859   -0.6733 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143    3.4964   -1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    2.3105   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -1.0090   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -2.3510   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -3.0101    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -2.1685    1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -1.5190    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674   -2.2417   -0.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -3.5670    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    0.1148    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -0.9557   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    0.3727   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    1.7790    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    1.9911   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    1.2362   -2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    2.7850   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971    0.3045    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    0.0890   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    1.0364    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    3.1517    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028    4.2130   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    2.1153   -2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -0.8901   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655   -0.9107   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -2.9942   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -2.8903    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086   -4.0698    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -2.7992    2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -1.3687    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -1.6622    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -3.7624    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -3.6009   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -4.3537   -0.4763 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20  7  1  0
 15  9  1  0
 21 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Propan-2-yl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid	Generator
3b-(4-Iodophenyl)tropan-2b-carboxylate isopropyl ester	Generator
3b-(4-Iodophenyl)tropan-2b-carboxylic acid isopropyl ester	Generator
3beta-(4-Iodophenyl)tropan-2beta-carboxylate isopropyl ester	Generator
3Β-(4-iodophenyl)tropan-2β-carboxylate isopropyl ester	Generator
3Β-(4-iodophenyl)tropan-2β-carboxylic acid isopropyl ester	Generator

Chemical Formula

C₁₈H₂₄INO₂

Average Molecular Weight

413.299

Monoisotopic Molecular Weight

413.08517

IUPAC Name

propan-2-yl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

Traditional Name

isopropyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C)OC(=O)C1C2CCC(CC1C1=CC=C(I)C=C1)N2C

InChI Identifier

InChI=1S/C18H24INO2/c1-11(2)22-18(21)17-15(12-4-6-13(19)7-5-12)10-14-8-9-16(17)20(14)3/h4-7,11,14-17H,8-10H2,1-3H3

InChI Key

ZAQLTGAFVMGUMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyltropanes. Phenyltropanes are compounds containing a phenyl group linked to a tropane moiety. Tropane is an organonitrogenous [3.2.1] Bicyclic organic compound.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Tropane alkaloids

Sub Class

Phenyltropanes

Direct Parent

Phenyltropanes

Alternative Parents

Substituents

Phenyltropane
Phenylpiperidine
Piperidinecarboxylic acid
Halobenzene
Iodobenzene
Aralkylamine
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Piperidine
N-alkylpyrrolidine
Benzenoid
Pyrrolidine
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Amine
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Organoiodide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	4.2	ALOGPS
logP	4.21	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	9.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.04 m³·mol⁻¹	ChemAxon
Polarizability	38.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	186.085	30932474
DeepCCS	[M-H]-	183.727	30932474
DeepCCS	[M-2H]-	216.675	30932474
DeepCCS	[M+Na]+	192.178	30932474
AllCCS	[M+H]+	189.7	32859911
AllCCS	[M+H-H2O]+	187.2	32859911
AllCCS	[M+NH4]+	192.1	32859911
AllCCS	[M+Na]+	192.7	32859911
AllCCS	[M-H]-	187.0	32859911
AllCCS	[M+Na-2H]-	187.9	32859911
AllCCS	[M+HCOO]-	188.9	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9016000000-02a0441f3e9587ffbd45	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

19116903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22896847

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 3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester (HMDB0257343)

MOL for HMDB0257343 (3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester)

3D MOL for HMDB0257343 (3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester)

3D SDF for HMDB0257343 (3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester)

3D-SDF for HMDB0257343 (3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester)

PDB for HMDB0257343 (3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester)

3D PDB for HMDB0257343 (3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester)

SMILES for HMDB0257343 (3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester)

INCHI for HMDB0257343 (3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester)

Structure for HMDB0257343 (3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester)

3D Structure for HMDB0257343 (3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra