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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:57:59 UTC

Update Date

2021-09-26 22:58:53 UTC

HMDB ID

HMDB0248542

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide

Description

(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Based on a literature review very few articles have been published on (S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-n-hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide 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

HMDB0248542
     RDKit          3D
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide
 43 44  0  0  0  0  0  0  0  0999 V2000
   -3.8002   -2.1425   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419   -1.9668   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -3.2897   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -0.8480   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -0.5449   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -0.3464   -1.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -0.4594    0.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.1550    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -0.5826    1.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -0.2566    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998    0.4295    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321    0.7120    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -0.0664    2.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649    1.8137    0.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    2.8186    0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5990   -1.1229    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -0.5952    2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4853    1.6053    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474    3.6276    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    1.3950   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    0.9249   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    0.2935    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    2.2640    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3694    2.7481   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963    0.6889   -2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112103582D          

 23 24  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0248542

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C(=O)NC1=CC=C(C=C1)C(=O)NO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)

> <INCHI_KEY>
LAMIXXKAWNLXOC-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O3

> <MOLECULAR_WEIGHT>
312.369

> <EXACT_MASS>
312.147392512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.82385271043495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.1673286096666677

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.879172268831923

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.799227888930554

> <JCHEM_PKA_STRONGEST_BASIC>
-4.248450192009539

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
90.21

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248542
     RDKit          3D
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide
 43 44  0  0  0  0  0  0  0  0999 V2000
   -3.8002   -2.1425   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419   -1.9668   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -3.2897   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -0.8480   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -0.5449   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -0.3464   -1.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -0.4594    0.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.1550    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -0.5826    1.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -0.2566    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998    0.4295    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321    0.7120    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -0.0664    2.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649    1.8137    0.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    2.8186    0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213    0.8499   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    0.5482   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    0.3606   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921    0.7959    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    1.9396    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180    2.6394   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    2.2025   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    1.0802   -1.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -2.5480   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2789   -1.6440    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -3.4392   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6880    2.2640    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9963    0.6889   -2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 43  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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      10.669  -9.240   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0248542
HETATM    1  C1  UNL     1      -3.800  -2.143  -0.717  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.342  -1.967  -0.329  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.656  -3.290  -0.575  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.793  -0.848  -1.160  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.370  -0.545  -0.905  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.330  -0.346  -1.958  1.00  0.00           O  
HETATM    7  N1  UNL     1       0.272  -0.459   0.331  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.629  -0.155   0.535  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.216  -0.583   1.741  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.546  -0.257   1.933  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.300   0.430   1.056  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.732   0.712   1.356  1.00  0.00           C  
HETATM   13  O2  UNL     1       6.275  -0.066   2.129  1.00  0.00           O  
HETATM   14  N2  UNL     1       6.265   1.814   0.722  1.00  0.00           N  
HETATM   15  O3  UNL     1       6.752   2.819   0.143  1.00  0.00           O  
HETATM   16  C11 UNL     1       3.721   0.850  -0.127  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.375   0.548  -0.378  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.601   0.361  -0.881  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.792   0.796   0.400  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.554   1.940   0.641  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.118   2.639  -0.384  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.927   2.202  -1.671  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.180   1.080  -1.915  1.00  0.00           C  
HETATM   24  H1  UNL     1      -3.862  -2.548  -1.750  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.316  -2.863  -0.050  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.259  -1.141  -0.725  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.279  -1.644   0.729  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.333  -3.439  -1.610  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.304  -4.150  -0.316  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.768  -3.326   0.111  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.949  -1.122  -2.252  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.321  -0.656   1.188  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.599  -1.123   2.421  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.995  -0.595   2.874  1.00  0.00           H  
HETATM   35  H12 UNL     1       7.485   1.605   1.297  1.00  0.00           H  
HETATM   36  H13 UNL     1       6.847   3.628   0.747  1.00  0.00           H  
HETATM   37  H14 UNL     1       4.329   1.395  -0.819  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.010   0.925  -1.316  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.388   0.293   1.283  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.688   2.264   1.676  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.711   3.528  -0.208  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.369   2.748  -2.518  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.996   0.689  -2.916  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   27
CONECT    3   28   29   30
CONECT    4    5   18   31
CONECT    5    6    6    7
CONECT    7    8   32
CONECT    8    9    9   17
CONECT    9   10   33
CONECT   10   11   11   34
CONECT   11   12   16
CONECT   12   13   13   14
CONECT   14   15   35
CONECT   15   36
CONECT   16   17   17   37
CONECT   17   38
CONECT   18   19   19   23
CONECT   19   20   39
CONECT   20   21   21   40
CONECT   21   22   41
CONECT   22   23   23   42
CONECT   23   43
END

HMDB0248542
     RDKit          3D
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide
 43 44  0  0  0  0  0  0  0  0999 V2000
   -3.8002   -2.1425   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419   -1.9668   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -3.2897   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -0.8480   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -0.5449   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -0.3464   -1.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -0.4594    0.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.1550    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -0.5826    1.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -0.2566    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998    0.4295    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321    0.7120    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -0.0664    2.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649    1.8137    0.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    2.8186    0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213    0.8499   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    0.5482   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    0.3606   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921    0.7959    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    1.9396    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180    2.6394   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    2.2025   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    1.0802   -1.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -2.5480   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -2.8625   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593   -1.1410   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789   -1.6440    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -3.4392   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -4.1503   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -3.3264    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -1.1216   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -0.6557    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990   -1.1229    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -0.5952    2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4853    1.6053    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474    3.6276    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    1.3950   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    0.9249   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    0.2935    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    2.2640    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7113    3.5277   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694    2.7481   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963    0.6889   -2.9158 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17  8  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₀N₂O₃

Average Molecular Weight

312.369

Monoisotopic Molecular Weight

312.147392512

IUPAC Name

N-hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide

Traditional Name

N-hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide

CAS Registry Number

Not Available

SMILES

CC(C)C(C(=O)NC1=CC=C(C=C1)C(=O)NO)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)

InChI Key

LAMIXXKAWNLXOC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
Phenylacetamide
Phenylpropane
Anilide
Benzoyl
N-arylamide
Fatty amide
Fatty acyl
Carboxamide group
Hydroxamic acid
Secondary carboxylic acid amide
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	2.48	ALOGPS
logP	3.17	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.8	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	90.21 m³·mol⁻¹	ChemAxon
Polarizability	33.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	174.884	30932474
DeepCCS	[M-H]-	172.526	30932474
DeepCCS	[M-2H]-	206.422	30932474
DeepCCS	[M+Na]+	181.649	30932474
AllCCS	[M+H]+	176.4	32859911
AllCCS	[M+H-H2O]+	173.3	32859911
AllCCS	[M+NH4]+	179.4	32859911
AllCCS	[M+Na]+	180.2	32859911
AllCCS	[M-H]-	176.0	32859911
AllCCS	[M+Na-2H]-	176.0	32859911
AllCCS	[M+HCOO]-	176.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide	CC(C)C(C(=O)NC1=CC=C(C=C1)C(=O)NO)C1=CC=CC=C1	3591.6	Standard polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide	CC(C)C(C(=O)NC1=CC=C(C=C1)C(=O)NO)C1=CC=CC=C1	2800.1	Standard non polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide	CC(C)C(C(=O)NC1=CC=C(C=C1)C(=O)NO)C1=CC=CC=C1	2928.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide,1TMS,isomer #1	CC(C)C(C(=O)N(C1=CC=C(C(=O)NO)C=C1)[Si](C)(C)C)C1=CC=CC=C1	2747.9	Semi standard non polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide,1TMS,isomer #1	CC(C)C(C(=O)N(C1=CC=C(C(=O)NO)C=C1)[Si](C)(C)C)C1=CC=CC=C1	2584.0	Standard non polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide,1TMS,isomer #1	CC(C)C(C(=O)N(C1=CC=C(C(=O)NO)C=C1)[Si](C)(C)C)C1=CC=CC=C1	3440.0	Standard polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide,1TMS,isomer #2	CC(C)C(C(=O)NC1=CC=C(C(=O)N(O)[Si](C)(C)C)C=C1)C1=CC=CC=C1	2817.2	Semi standard non polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide,1TMS,isomer #2	CC(C)C(C(=O)NC1=CC=C(C(=O)N(O)[Si](C)(C)C)C=C1)C1=CC=CC=C1	2634.6	Standard non polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide,1TMS,isomer #2	CC(C)C(C(=O)NC1=CC=C(C(=O)N(O)[Si](C)(C)C)C=C1)C1=CC=CC=C1	3573.1	Standard polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide,2TMS,isomer #1	CC(C)C(C(=O)N(C1=CC=C(C(=O)N(O)[Si](C)(C)C)C=C1)[Si](C)(C)C)C1=CC=CC=C1	2625.3	Semi standard non polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide,2TMS,isomer #1	CC(C)C(C(=O)N(C1=CC=C(C(=O)N(O)[Si](C)(C)C)C=C1)[Si](C)(C)C)C1=CC=CC=C1	2584.6	Standard non polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide,2TMS,isomer #1	CC(C)C(C(=O)N(C1=CC=C(C(=O)N(O)[Si](C)(C)C)C=C1)[Si](C)(C)C)C1=CC=CC=C1	3297.7	Standard polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide,1TBDMS,isomer #1	CC(C)C(C(=O)N(C1=CC=C(C(=O)NO)C=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3003.0	Semi standard non polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide,1TBDMS,isomer #1	CC(C)C(C(=O)N(C1=CC=C(C(=O)NO)C=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2757.1	Standard non polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide,1TBDMS,isomer #1	CC(C)C(C(=O)N(C1=CC=C(C(=O)NO)C=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3485.6	Standard polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide,1TBDMS,isomer #2	CC(C)C(C(=O)NC1=CC=C(C(=O)N(O)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3094.3	Semi standard non polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide,1TBDMS,isomer #2	CC(C)C(C(=O)NC1=CC=C(C(=O)N(O)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	2797.5	Standard non polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide,1TBDMS,isomer #2	CC(C)C(C(=O)NC1=CC=C(C(=O)N(O)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=C1	3626.0	Standard polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide,2TBDMS,isomer #1	CC(C)C(C(=O)N(C1=CC=C(C(=O)N(O)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3136.9	Semi standard non polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide,2TBDMS,isomer #1	CC(C)C(C(=O)N(C1=CC=C(C(=O)N(O)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2952.6	Standard non polar	33892256
(S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide,2TBDMS,isomer #1	CC(C)C(C(=O)N(C1=CC=C(C(=O)N(O)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3446.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ff3-3940000000-8551c821fc7b719e4ff9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide 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 - (S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide 10V, Positive-QTOF	splash10-03di-2319000000-0fc710fc759dbefb0c07	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide 20V, Positive-QTOF	splash10-0006-9300000000-7e5e6c77fdf7df8a25fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide 40V, Positive-QTOF	splash10-0006-9200000000-509d4fef736e4238166c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide 10V, Negative-QTOF	splash10-03di-0109000000-d30e4a209e0490f3fafe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide 20V, Negative-QTOF	splash10-02bf-4901000000-ce62d1dbb2646768f6c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide 40V, Negative-QTOF	splash10-0006-9810000000-cd04b1af6cac7c0cdbee	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

5293992

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6918801

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 (S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide (HMDB0248542)

MOL for HMDB0248542 ((S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide)

3D MOL for HMDB0248542 ((S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide)

3D SDF for HMDB0248542 ((S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide)

3D-SDF for HMDB0248542 ((S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide)

PDB for HMDB0248542 ((S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide)

3D PDB for HMDB0248542 ((S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide)

SMILES for HMDB0248542 ((S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide)

INCHI for HMDB0248542 ((S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide)

Structure for HMDB0248542 ((S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide)

3D Structure for HMDB0248542 ((S)-N-Hydroxy-4-(3-methyl-2-phenylbutanamido)benzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra