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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:47:26 UTC

Update Date

2021-09-26 22:57:35 UTC

HMDB ID

HMDB0247719

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-

Description

Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)- belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a small amount of articles have been published on Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetamide, n-hydroxy-n-(1-(4-(phenylmethoxy)phenyl)ethyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)- 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

HMDB0247719
     RDKit          3D
Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-
 40 41  0  0  0  0  0  0  0  0999 V2000
   -4.8786   -1.2923    2.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -0.2804    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    0.6051    1.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -0.3018   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740   -1.2807   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    0.6642   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847    2.0680   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144    0.6317   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    1.7974   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    1.8040   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451    0.6043   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    0.5888   -0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -0.6625   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -0.4791   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -0.3542   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128   -0.1820   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905   -0.1336    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497   -0.2523    1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090   -0.4222    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -0.5816   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -0.5640   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8803   -0.9258    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527   -2.1800    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -1.6479    2.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618   -1.4625   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    0.4382   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    2.4993    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    2.1090   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937    2.7574   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    2.7747   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    2.7569   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -1.2192    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325   -1.2254   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -0.3964   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051   -0.0849   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486    0.0004    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619   -0.2093    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -0.5158    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643   -1.5365   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -1.4711   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  2  0
 21  8  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
M  END

  Mrv1652309112102472D          

 21 22  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   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  2  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  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247719

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N(O)C(C)=O)C1=CC=C(OCC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/c1-13(18(20)14(2)19)16-8-10-17(11-9-16)21-12-15-6-4-3-5-7-15/h3-11,13,20H,12H2,1-2H3

> <INCHI_KEY>
FSUFUKQWXOFBDQ-UHFFFAOYSA-N

> <FORMULA>
C17H19NO3

> <MOLECULAR_WEIGHT>
285.343

> <EXACT_MASS>
285.136493476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.211411725128773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[4-(benzyloxy)phenyl]ethyl}-N-hydroxyacetamide

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.898056004

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.086798480961743

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8616128634348

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
81.23440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[4-(benzyloxy)phenyl]ethyl}-N-hydroxyacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247719
     RDKit          3D
Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-
 40 41  0  0  0  0  0  0  0  0999 V2000
   -4.8786   -1.2923    2.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -0.2804    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    0.6051    1.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -0.3018   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740   -1.2807   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    0.6642   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847    2.0680   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144    0.6317   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    1.7974   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    1.8040   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451    0.6043   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    0.5888   -0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -0.6625   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -0.4791   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -0.3542   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128   -0.1820   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905   -0.1336    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497   -0.2523    1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090   -0.4222    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -0.5816   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -0.5640   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8803   -0.9258    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527   -2.1800    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -1.6479    2.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618   -1.4625   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    0.4382   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    2.4993    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    2.1090   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937    2.7574   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    2.7747   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    2.7569   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -1.2192    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325   -1.2254   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -0.3964   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051   -0.0849   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486    0.0004    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619   -0.2093    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -0.5158    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643   -1.5365   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -1.4711   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  2  0
 21  8  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    2   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0247719
HETATM    1  C1  UNL     1      -4.879  -1.292   2.121  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.176  -0.280   1.321  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.513   0.605   1.894  1.00  0.00           O  
HETATM    4  N1  UNL     1      -4.243  -0.302  -0.084  1.00  0.00           N  
HETATM    5  O2  UNL     1      -4.974  -1.281  -0.677  1.00  0.00           O  
HETATM    6  C3  UNL     1      -3.576   0.664  -0.933  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.085   2.068  -0.695  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.114   0.632  -0.758  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.399   1.797  -0.642  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.022   1.804  -0.476  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.645   0.604  -0.425  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.039   0.589  -0.258  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.725  -0.663  -0.207  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.167  -0.479  -0.028  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.058  -0.354  -1.085  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.413  -0.182  -0.897  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.891  -0.134   0.411  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.050  -0.252   1.490  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.709  -0.422   1.253  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.046  -0.582  -0.539  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.440  -0.564  -0.707  1.00  0.00           C  
HETATM   22  H1  UNL     1      -5.880  -0.926   2.437  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.053  -2.180   1.479  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.276  -1.648   2.982  1.00  0.00           H  
HETATM   25  H4  UNL     1      -4.662  -1.463  -1.608  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.779   0.438  -2.000  1.00  0.00           H  
HETATM   27  H6  UNL     1      -3.699   2.499   0.251  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.189   2.109  -0.627  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.794   2.757  -1.512  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.907   2.775  -0.679  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.504   2.757  -0.388  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.314  -1.219   0.650  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.532  -1.225  -1.154  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.652  -0.396  -2.093  1.00  0.00           H  
HETATM   35  H14 UNL     1       7.105  -0.085  -1.722  1.00  0.00           H  
HETATM   36  H15 UNL     1       7.949   0.000   0.609  1.00  0.00           H  
HETATM   37  H16 UNL     1       6.462  -0.209   2.495  1.00  0.00           H  
HETATM   38  H17 UNL     1       4.046  -0.516   2.102  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.464  -1.536  -0.502  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.019  -1.471  -0.800  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3    4
CONECT    4    5    6
CONECT    5   25
CONECT    6    7    8   26
CONECT    7   27   28   29
CONECT    8    9    9   21
CONECT    9   10   30
CONECT   10   11   11   31
CONECT   11   12   20
CONECT   12   13
CONECT   13   14   32   33
CONECT   14   15   15   19
CONECT   15   16   34
CONECT   16   17   17   35
CONECT   17   18   36
CONECT   18   19   19   37
CONECT   19   38
CONECT   20   21   21   39
CONECT   21   40
END

HMDB0247719
     RDKit          3D
Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-
 40 41  0  0  0  0  0  0  0  0999 V2000
   -4.8786   -1.2923    2.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -0.2804    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    0.6051    1.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -0.3018   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740   -1.2807   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    0.6642   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847    2.0680   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144    0.6317   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    1.7974   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    1.8040   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451    0.6043   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    0.5888   -0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -0.6625   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -0.4791   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -0.3542   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128   -0.1820   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905   -0.1336    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497   -0.2523    1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090   -0.4222    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -0.5816   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -0.5640   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8803   -0.9258    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527   -2.1800    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -1.6479    2.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618   -1.4625   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    0.4382   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    2.4993    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    2.1090   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937    2.7574   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    2.7747   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    2.7569   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -1.2192    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325   -1.2254   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -0.3964   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051   -0.0849   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486    0.0004    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619   -0.2093    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -0.5158    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643   -1.5365   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -1.4711   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  2  0
 21  8  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-acetamide	HMDB

Chemical Formula

C₁₇H₁₉NO₃

Average Molecular Weight

285.343

Monoisotopic Molecular Weight

285.136493476

IUPAC Name

N-{1-[4-(benzyloxy)phenyl]ethyl}-N-hydroxyacetamide

Traditional Name

N-{1-[4-(benzyloxy)phenyl]ethyl}-N-hydroxyacetamide

CAS Registry Number

Not Available

SMILES

CC(N(O)C(C)=O)C1=CC=C(OCC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C17H19NO3/c1-13(18(20)14(2)19)16-8-10-17(11-9-16)21-12-15-6-4-3-5-7-15/h3-11,13,20H,12H2,1-2H3

InChI Key

FSUFUKQWXOFBDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Acetamide
Acetohydroxamic acid
Hydroxamic acid
Carboxylic acid derivative
Ether
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
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	3.07	ALOGPS
logP	2.9	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.09	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	81.23 m³·mol⁻¹	ChemAxon
Polarizability	31.21 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]+	168.027	30932474
DeepCCS	[M-H]-	165.67	30932474
DeepCCS	[M-2H]-	198.556	30932474
DeepCCS	[M+Na]+	174.121	30932474
AllCCS	[M+H]+	169.2	32859911
AllCCS	[M+H-H2O]+	165.7	32859911
AllCCS	[M+NH4]+	172.4	32859911
AllCCS	[M+Na]+	173.3	32859911
AllCCS	[M-H]-	172.0	32859911
AllCCS	[M+Na-2H]-	172.0	32859911
AllCCS	[M+HCOO]-	172.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-	CC(N(O)C(C)=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	3271.0	Standard polar	33892256
Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-	CC(N(O)C(C)=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	2393.1	Standard non polar	33892256
Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-	CC(N(O)C(C)=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	2412.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9240000000-a9cfb8faf3ae18ca6a2d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)- 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 - Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)- 10V, Positive-QTOF	splash10-03di-1090000000-7d8f3401aec76c62fec8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)- 20V, Positive-QTOF	splash10-01ox-4090000000-29bdf96f55c8f8cd6555	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)- 40V, Positive-QTOF	splash10-0006-9610000000-edf8ba36e9a45b89e68e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)- 10V, Negative-QTOF	splash10-001i-1090000000-e84892deb1c26574df14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)- 20V, Negative-QTOF	splash10-01c0-5960000000-2d70c9f3101e7982db4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)- 40V, Negative-QTOF	splash10-00mo-9500000000-8e1b4aa76ee8a57345f5	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

108726

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121876

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 Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)- (HMDB0247719)

MOL for HMDB0247719 (Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-)

3D MOL for HMDB0247719 (Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-)

3D SDF for HMDB0247719 (Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-)

3D-SDF for HMDB0247719 (Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-)

PDB for HMDB0247719 (Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-)

3D PDB for HMDB0247719 (Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-)

SMILES for HMDB0247719 (Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-)

INCHI for HMDB0247719 (Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-)

Structure for HMDB0247719 (Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-)

3D Structure for HMDB0247719 (Acetamide, N-hydroxy-N-(1-(4-(phenylmethoxy)phenyl)ethyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra