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Showing metabocard for Benalfocin (HMDB0248942)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:24:28 UTC
Update Date2022-11-23 21:48:33 UTC
HMDB IDHMDB0248942
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenalfocin
Descriptionbenalfocin, also known as sk&f 86466 or SK and F-86466, belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). Based on a literature review very few articles have been published on benalfocin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benalfocin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benalfocin 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 HMDB0248942 (Benalfocin)


  Mrv1652309112105242D          

 13 14  0  0  0  0            999 V2000
    4.5529    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    3.5941    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248942 (Benalfocin)

HMDB0248942
     RDKit          3D
benalfocin
 27 28  0  0  0  0  0  0  0  0999 V2000
   -3.3206    0.2119    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    0.1497    0.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -1.1981   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -1.4756    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -0.7027    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -1.4864    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.9691   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    0.3753   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.1568   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    2.8778   -0.7062 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    0.6401    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    1.6823    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    1.1192   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842   -0.4845   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117    1.2485   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -0.0477    1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -1.8967    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -1.3159   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -1.2148    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -2.5476    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -2.5339    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174   -1.6109   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319    0.8160   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    2.5659   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084    2.0103    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901    1.9517   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    0.6783   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 11  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
M  END
Download

3D SDF for HMDB0248942 (Benalfocin)


  Mrv1652309112105242D          

 13 14  0  0  0  0            999 V2000
    4.5529    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    3.5941    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248942

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC2=C(CC1)C(Cl)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClN/c1-13-7-5-9-3-2-4-11(12)10(9)6-8-13/h2-4H,5-8H2,1H3

> <INCHI_KEY>
RSRUDTPYRBLHEO-UHFFFAOYSA-N

> <FORMULA>
C11H14ClN

> <MOLECULAR_WEIGHT>
195.69

> <EXACT_MASS>
195.0814772

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.328644673598248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.8472369706666667

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.335056515972898

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
57.47010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benalfocin

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248942 (Benalfocin)

HMDB0248942
     RDKit          3D
benalfocin
 27 28  0  0  0  0  0  0  0  0999 V2000
   -3.3206    0.2119    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    0.1497    0.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -1.1981   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -1.4756    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -0.7027    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -1.4864    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.9691   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    0.3753   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.1568   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    2.8778   -0.7062 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    0.6401    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    1.6823    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    1.1192   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842   -0.4845   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117    1.2485   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -0.0477    1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -1.8967    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -1.3159   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -1.2148    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -2.5476    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -2.5339    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174   -1.6109   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319    0.8160   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    2.5659   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084    2.0103    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901    1.9517   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    0.6783   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 11  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
M  END
Download

PDB for HMDB0248942 (Benalfocin)

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       8.499   3.629   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.959   3.629   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.291   2.242   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.789   1.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.585   2.859   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.585   4.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.789   5.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.291   5.017   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.251   5.169   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.918   4.399   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.918   2.859   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.251   2.089   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       2.251   6.709   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    6   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5                                                       
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0248942 (Benalfocin)

COMPND    HMDB0248942
HETATM    1  C1  UNL     1      -3.321   0.212   0.239  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.869   0.150   0.225  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.419  -1.198  -0.069  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.223  -1.476   0.792  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.979  -0.703   0.367  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.119  -1.486   0.300  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.342  -0.969  -0.072  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.387   0.375  -0.380  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.253   1.157  -0.313  1.00  0.00           C  
HETATM   10 CL1  UNL     1       2.309   2.878  -0.706  1.00  0.00          CL  
HETATM   11  C9  UNL     1       1.028   0.640   0.059  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.037   1.682   0.053  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.281   1.119  -0.643  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.684  -0.485  -0.549  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.612   1.248  -0.049  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.742  -0.048   1.212  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.217  -1.897   0.228  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.137  -1.316  -1.142  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.481  -1.215   1.858  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.002  -2.548   0.757  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.053  -2.534   0.546  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.217  -1.611  -0.115  1.00  0.00           H  
HETATM   23  H10 UNL     1       4.332   0.816  -0.676  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.276   2.566  -0.539  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.308   2.010   1.071  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.990   1.952  -0.835  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.973   0.678  -1.620  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   13
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    6   11
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   11   11
CONECT   11   12
CONECT   12   13   24   25
CONECT   13   26   27
END
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SMILES for HMDB0248942 (Benalfocin)

CN1CCC2=C(CC1)C(Cl)=CC=C2
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INCHI for HMDB0248942 (Benalfocin)

InChI=1S/C11H14ClN/c1-13-7-5-9-3-2-4-11(12)10(9)6-8-13/h2-4H,5-8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
SK&F 86466Kegg
6-Chloro-2,3,4,5-tetrahydro-3-methyl-1H-3-benzazepineHMDB
SK And F 86466HMDB
SK And F-86466HMDB
Benalfocin hydrochlorideHMDB
Chemical FormulaC11H14ClN
Average Molecular Weight195.69
Monoisotopic Molecular Weight195.0814772
IUPAC Name6-chloro-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
Traditional Namebenalfocin
CAS Registry NumberNot Available
SMILES
CN1CCC2=C(CC1)C(Cl)=CC=C2
InChI Identifier
InChI=1S/C11H14ClN/c1-13-7-5-9-3-2-4-11(12)10(9)6-8-13/h2-4H,5-8H2,1H3
InChI KeyRSRUDTPYRBLHEO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzazepines
Sub ClassNot Available
Direct ParentBenzazepines
Alternative Parents
Substituents
  • Benzazepine
  • Azepine
  • Aralkylamine
  • Benzenoid
  • Aryl halide
  • Aryl chloride
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP2.7ALOGPS
logP2.85ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)8.34ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity57.47 m³·mol⁻¹ChemAxon
Polarizability21.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+138.07230932474
DeepCCS[M-H]-134.66830932474
DeepCCS[M-2H]-171.8130932474
DeepCCS[M+Na]+147.34830932474
AllCCS[M+H]+139.732859911
AllCCS[M+H-H2O]+135.432859911
AllCCS[M+NH4]+143.832859911
AllCCS[M+Na]+144.932859911
AllCCS[M-H]-142.632859911
AllCCS[M+Na-2H]-143.132859911
AllCCS[M+HCOO]-143.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
benalfocinCN1CCC2=C(CC1)C(Cl)=CC=C22181.6Standard polar33892256
benalfocinCN1CCC2=C(CC1)C(Cl)=CC=C21525.2Standard non polar33892256
benalfocinCN1CCC2=C(CC1)C(Cl)=CC=C21561.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Benalfocin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udr-1900000000-7eadfedabb443e8e430a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benalfocin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benalfocin 10V, Positive-QTOFsplash10-0002-0900000000-6ccd461251b37d3f30632021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benalfocin 20V, Positive-QTOFsplash10-0002-0900000000-90c24085b7b8f4518c182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benalfocin 40V, Positive-QTOFsplash10-0frf-5900000000-96a3b89de356ea8a21ba2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benalfocin 10V, Negative-QTOFsplash10-000x-6900000000-2b5e15c506de266cb6ea2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benalfocin 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benalfocin 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID110500
KEGG Compound IDC10970
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound123981
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 ]