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Showing metabocard for Bicifadine (HMDB0249183)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:40:34 UTC
Update Date2021-09-26 22:59:53 UTC
HMDB IDHMDB0249183
Secondary Accession NumbersNone
Metabolite Identification
Common NameBicifadine
DescriptionBicifadine belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Bicifadine is a drug which is used for the treatment of pain. Based on a literature review a significant number of articles have been published on Bicifadine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bicifadine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bicifadine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249183 (Bicifadine)

  Mrv0541 02231218002D          

 13 15  0  0  1  0            999 V2000
    2.1615   -1.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460   -1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for HMDB0249183 (Bicifadine)

HMDB0249183
     RDKit          3D
Bicifadine
 28 30  0  0  0  0  0  0  0  0999 V2000
    4.4761    0.3054   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    0.1698   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460   -0.9988   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -1.0772   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -0.0380   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -0.1409    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699    1.1288    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752    0.7750    0.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -0.0177   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -0.8362   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -1.4306    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    1.1173    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    1.2369    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    0.7241    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184    0.9616   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8935   -0.7273   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -1.8463   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -1.9895   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.4767    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    1.9185   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688    0.3192    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921   -0.6757   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329    0.6739   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -1.4465   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763   -2.3403    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669   -1.3942    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099    1.9939    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    2.1578    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 13  2  1  0
 10  6  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END
Download

3D SDF for HMDB0249183 (Bicifadine)

  Mrv0541 02231218002D          

 13 15  0  0  1  0            999 V2000
    2.1615   -1.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460   -1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249183

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)C12CC1CNC2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N/c1-9-2-4-10(5-3-9)12-6-11(12)7-13-8-12/h2-5,11,13H,6-8H2,1H3

> <INCHI_KEY>
OFYVIGTWSQPCLF-UHFFFAOYSA-N

> <FORMULA>
C12H15N

> <MOLECULAR_WEIGHT>
173.2542

> <EXACT_MASS>
173.120449485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.700783166507637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.0597962919999997

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.604646676588363

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
54.30870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0249183 (Bicifadine)

HMDB0249183
     RDKit          3D
Bicifadine
 28 30  0  0  0  0  0  0  0  0999 V2000
    4.4761    0.3054   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    0.1698   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460   -0.9988   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -1.0772   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -0.0380   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -0.1409    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699    1.1288    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752    0.7750    0.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -0.0177   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -0.8362   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -1.4306    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    1.1173    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    1.2369    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    0.7241    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184    0.9616   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8935   -0.7273   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -1.8463   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -1.9895   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.4767    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    1.9185   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688    0.3192    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921   -0.6757   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329    0.6739   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -1.4465   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763   -2.3403    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669   -1.3942    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099    1.9939    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    2.1578    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 13  2  1  0
 10  6  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END
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PDB for HMDB0249183 (Bicifadine)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       4.035  -2.842   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.405  -2.072   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405  -3.612   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.739  -2.842   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.940  -1.596   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.940  -4.088   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.405  -0.532   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.738   0.238   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.071   0.238   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.738   1.778   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.071   1.778   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.405   2.548   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.405   4.088   0.000  0.00  0.00           C+0
CONECT    1    5    6                                                       
CONECT    2    3    4    5    7                                             
CONECT    3    2    4    6                                                  
CONECT    4    2    3                                                       
CONECT    5    1    2                                                       
CONECT    6    1    3                                                       
CONECT    7    2    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   12                                                       
CONECT   12   10   11   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END
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3D PDB for HMDB0249183 (Bicifadine)

COMPND    HMDB0249183
HETATM    1  C1  UNL     1       4.476   0.305  -0.262  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.990   0.170  -0.200  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.346  -0.999  -0.553  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.972  -1.077  -0.449  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.181  -0.038  -0.007  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.273  -0.141   0.156  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.970   1.129   0.575  1.00  0.00           C  
HETATM    8  N1  UNL     1      -3.375   0.775   0.586  1.00  0.00           N  
HETATM    9  C8  UNL     1      -3.523  -0.018  -0.618  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.232  -0.836  -0.676  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.832  -1.431   0.687  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.857   1.117   0.335  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.245   1.237   0.246  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.876   0.724   0.692  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.818   0.962  -1.076  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.893  -0.727  -0.447  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.946  -1.846  -0.911  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.453  -1.989  -0.723  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.600   1.477   1.553  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.805   1.918  -0.189  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.669   0.319   1.445  1.00  0.00           H  
HETATM   22  H9  UNL     1      -4.392  -0.676  -0.495  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.633   0.674  -1.465  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.051  -1.446  -1.558  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.176  -2.340   0.634  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.567  -1.394   1.496  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.310   1.994   0.702  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.734   2.158   0.521  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   13
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   12
CONECT    6    7   10   11
CONECT    7    8   19   20
CONECT    8    9   21
CONECT    9   10   22   23
CONECT   10   11   24
CONECT   11   25   26
CONECT   12   13   13   27
CONECT   13   28
END
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SMILES for HMDB0249183 (Bicifadine)

CC1=CC=C(C=C1)C12CC1CNC2
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INCHI for HMDB0249183 (Bicifadine)

InChI=1S/C12H15N/c1-9-2-4-10(5-3-9)12-6-11(12)7-13-8-12/h2-5,11,13H,6-8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Bicifadine hydrochlorideMeSH
Chemical FormulaC12H15N
Average Molecular Weight173.2542
Monoisotopic Molecular Weight173.120449485
IUPAC Name1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane
Traditional Name1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane
CAS Registry NumberNot Available
SMILES
CC1=CC=C(C=C1)C12CC1CNC2
InChI Identifier
InChI=1S/C12H15N/c1-9-2-4-10(5-3-9)12-6-11(12)7-13-8-12/h2-5,11,13H,6-8H2,1H3
InChI KeyOFYVIGTWSQPCLF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPhenylpiperidines
Direct ParentPhenylpiperidines
Alternative Parents
Substituents
  • Phenylpiperidine
  • 3-phenylpyrrolidine
  • Toluene
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyrrole
  • Pyrrolidine
  • Secondary aliphatic amine
  • Secondary amine
  • Azacycle
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB04889
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID43618
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBicifadine
METLIN IDNot Available
PubChem Compound47953
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]