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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:07:34 UTC

Update Date

2022-03-07 02:54:23 UTC

HMDB ID

HMDB0035177

Secondary Accession Numbers

HMDB35177

Metabolite Identification

Common Name

2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one

Description

2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Based on a literature review very few articles have been published on 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0035177
     RDKit          3D
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.8021   -0.2552    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -0.9824    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -2.1967    0.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -0.2502    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    1.0342   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    2.0292   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    3.1580   -0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    1.7257   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    0.4677   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    0.4341   -2.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679   -0.7936   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -0.9733    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161   -0.8180    0.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -0.9587    0.3874 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    0.1669   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548   -0.9660    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356    0.5734    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622    1.4365   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.6518    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    2.5585   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    0.5130   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -0.2244   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -1.6413   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -1.9915    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -0.2433    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048   -1.6671    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777   -1.7871    1.0298 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
M  END


  Mrv0541 05061308172D          

 14 14  0  0  0  0            999 V2000
    3.1489    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -1.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -0.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035177

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CC(=O)CC(O)C(CO)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO4/c1-5(12)7-2-6(13)3-9(14)8(4-11)10-7/h2,8-11,14H,3-4H2,1H3

> <INCHI_KEY>
OISIGIMXBVOALX-UHFFFAOYSA-N

> <FORMULA>
C9H13NO4

> <MOLECULAR_WEIGHT>
199.2038

> <EXACT_MASS>
199.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.626695542338958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetyl-6-hydroxy-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-azepin-4-one

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-1.4272496096666663

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.180068662281698

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.186660566599844

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0107483443427157

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
50.17399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetyl-6-hydroxy-7-(hydroxymethyl)-1,5,6,7-tetrahydroazepin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035177
     RDKit          3D
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.8021   -0.2552    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -0.9824    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -2.1967    0.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -0.2502    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    1.0342   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    2.0292   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    3.1580   -0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    1.7257   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    0.4677   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    0.4341   -2.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679   -0.7936   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -0.9733    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161   -0.8180    0.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -0.9587    0.3874 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    0.1669   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548   -0.9660    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356    0.5734    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622    1.4365   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.6518    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    2.5585   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    0.5130   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -0.2244   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -1.6413   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -1.9915    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -0.2433    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048   -1.6671    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777   -1.7871    1.0298 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.878   1.161   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.986   1.877   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.211   1.877   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.161  -2.216   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.831   0.032   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.329   0.375   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.829  -0.829   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.131   0.375   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.369  -0.829   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.028  -3.489   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.284  -1.439   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.599   4.085   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.633   0.032   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6    7                                                       
CONECT    3    6    9                                                       
CONECT    4    8   11                                                       
CONECT    5    1    7   12                                                  
CONECT    6    2    3   13                                                  
CONECT    7    2    5   10                                                  
CONECT    8    4    9   10                                                  
CONECT    9    3    8   14                                                  
CONECT   10    7    8                                                       
CONECT   11    4                                                            
CONECT   12    5                                                            
CONECT   13    6                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0035177
HETATM    1  C1  UNL     1       3.802  -0.255   0.133  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.541  -0.982   0.342  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.480  -2.197   0.648  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.280  -0.250   0.184  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.359   1.034  -0.140  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.303   2.029  -0.367  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.610   3.158  -0.767  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.156   1.726  -0.130  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.583   0.468  -0.777  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.043   0.434  -2.084  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.268  -0.794  -0.084  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.206  -0.973   1.112  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.516  -0.818   0.685  1.00  0.00           O  
HETATM   14  N1  UNL     1       0.062  -0.959   0.387  1.00  0.00           N  
HETATM   15  H1  UNL     1       3.885   0.167  -0.908  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.655  -0.966   0.276  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.836   0.573   0.884  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.362   1.437  -0.262  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.270   1.652   0.983  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.771   2.558  -0.507  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.689   0.513  -0.933  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.623  -0.224  -2.582  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.500  -1.641  -0.767  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.018  -1.992   1.544  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.903  -0.243   1.867  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.805  -1.667   0.235  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.178  -1.787   1.030  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5    5   14
CONECT    5    6   18
CONECT    6    7    7    8
CONECT    8    9   19   20
CONECT    9   10   11   21
CONECT   10   22
CONECT   11   12   14   23
CONECT   12   13   24   25
CONECT   13   26
CONECT   14   27
END

HMDB0035177
     RDKit          3D
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.8021   -0.2552    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -0.9824    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -2.1967    0.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -0.2502    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    1.0342   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    2.0292   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    3.1580   -0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    1.7257   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    0.4677   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    0.4341   -2.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679   -0.7936   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -0.9733    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161   -0.8180    0.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -0.9587    0.3874 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    0.1669   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548   -0.9660    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356    0.5734    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622    1.4365   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.6518    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    2.5585   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    0.5130   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -0.2244   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -1.6413   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -1.9915    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -0.2433    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048   -1.6671    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777   -1.7871    1.0298 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₃NO₄

Average Molecular Weight

199.2038

Monoisotopic Molecular Weight

199.084457909

IUPAC Name

2-acetyl-6-hydroxy-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-azepin-4-one

Traditional Name

2-acetyl-6-hydroxy-7-(hydroxymethyl)-1,5,6,7-tetrahydroazepin-4-one

CAS Registry Number

Not Available

SMILES

CC(=O)C1=CC(=O)CC(O)C(CO)N1

InChI Identifier

InChI=1S/C9H13NO4/c1-5(12)7-2-6(13)3-9(14)8(4-11)10-7/h2,8-11,14H,3-4H2,1H3

InChI Key

OISIGIMXBVOALX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azepines

Sub Class

Not Available

Direct Parent

Azepines

Alternative Parents

Substituents

Azepine
Alpha-aminoketone
Vinylogous amide
1,2-aminoalcohol
Cyclic ketone
Secondary alcohol
Ketone
Secondary aliphatic amine
Azacycle
Enamine
Secondary amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Amine
Organic oxide
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035177)
Cytoplasm (HMDB: HMDB0035177)

Source

Exogenous

Food

Food (HMDB: HMDB0035177)

Not Available

Nutrient (HMDB: HMDB0035177)

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
Water Solubility	55.8 g/L	ALOGPS
logP	-0.89	ALOGPS
logP	-1.4	ChemAxon
logS	-0.55	ALOGPS
pKa (Strongest Acidic)	14.19	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	50.17 m³·mol⁻¹	ChemAxon
Polarizability	19.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	147.322	31661259
DarkChem	[M-H]-	144.556	31661259
DeepCCS	[M+H]+	142.934	30932474
DeepCCS	[M-H]-	140.151	30932474
DeepCCS	[M-2H]-	175.906	30932474
DeepCCS	[M+Na]+	151.444	30932474
AllCCS	[M+H]+	143.9	32859911
AllCCS	[M+H-H2O]+	139.6	32859911
AllCCS	[M+NH4]+	147.8	32859911
AllCCS	[M+Na]+	148.9	32859911
AllCCS	[M-H]-	140.6	32859911
AllCCS	[M+Na-2H]-	141.2	32859911
AllCCS	[M+HCOO]-	142.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one	CC(=O)C1=CC(=O)CC(O)C(CO)N1	3395.3	Standard polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one	CC(=O)C1=CC(=O)CC(O)C(CO)N1	1731.8	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one	CC(=O)C1=CC(=O)CC(O)C(CO)N1	1948.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,1TMS,isomer #1	CC(=O)C1=CC(=O)CC(O[Si](C)(C)C)C(CO)N1	2000.6	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,1TMS,isomer #2	CC(=O)C1=CC(=O)CC(O)C(CO[Si](C)(C)C)N1	2041.3	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,1TMS,isomer #3	CC(=O)C1=CC(O[Si](C)(C)C)=CC(O)C(CO)N1	2063.0	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,1TMS,isomer #4	C=C(O[Si](C)(C)C)C1=CC(=O)CC(O)C(CO)N1	2056.4	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,1TMS,isomer #5	CC(=O)C1=CC(=O)CC(O)C(CO)N1[Si](C)(C)C	2009.4	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TMS,isomer #1	CC(=O)C1=CC(=O)CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N1	2065.6	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TMS,isomer #10	C=C(O[Si](C)(C)C)C1=CC(=O)CC(O)C(CO)N1[Si](C)(C)C	2075.3	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TMS,isomer #2	CC(=O)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C(CO)N1	2083.4	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TMS,isomer #3	C=C(O[Si](C)(C)C)C1=CC(=O)CC(O[Si](C)(C)C)C(CO)N1	2059.6	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TMS,isomer #4	CC(=O)C1=CC(=O)CC(O[Si](C)(C)C)C(CO)N1[Si](C)(C)C	2006.0	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TMS,isomer #5	CC(=O)C1=CC(O[Si](C)(C)C)=CC(O)C(CO[Si](C)(C)C)N1	2093.9	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TMS,isomer #6	C=C(O[Si](C)(C)C)C1=CC(=O)CC(O)C(CO[Si](C)(C)C)N1	2082.9	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TMS,isomer #7	CC(=O)C1=CC(=O)CC(O)C(CO[Si](C)(C)C)N1[Si](C)(C)C	2020.2	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TMS,isomer #8	C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O)C(CO)N1	2105.4	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TMS,isomer #9	CC(=O)C1=CC(O[Si](C)(C)C)=CC(O)C(CO)N1[Si](C)(C)C	2052.2	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #1	CC(=O)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N1	2119.7	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #1	CC(=O)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N1	1974.8	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #10	C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O)C(CO)N1[Si](C)(C)C	2101.9	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #10	C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O)C(CO)N1[Si](C)(C)C	2029.0	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #2	C=C(O[Si](C)(C)C)C1=CC(=O)CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N1	2096.2	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #2	C=C(O[Si](C)(C)C)C1=CC(=O)CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N1	1974.5	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #3	CC(=O)C1=CC(=O)CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N1[Si](C)(C)C	2048.9	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #3	CC(=O)C1=CC(=O)CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N1[Si](C)(C)C	1943.1	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #4	C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C(CO)N1	2104.2	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #4	C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C(CO)N1	1960.7	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #5	CC(=O)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C(CO)N1[Si](C)(C)C	2058.0	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #5	CC(=O)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C(CO)N1[Si](C)(C)C	1986.3	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #6	C=C(O[Si](C)(C)C)C1=CC(=O)CC(O[Si](C)(C)C)C(CO)N1[Si](C)(C)C	2094.2	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #6	C=C(O[Si](C)(C)C)C1=CC(=O)CC(O[Si](C)(C)C)C(CO)N1[Si](C)(C)C	1985.3	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #7	C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O)C(CO[Si](C)(C)C)N1	2118.9	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #7	C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O)C(CO[Si](C)(C)C)N1	1983.9	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #8	CC(=O)C1=CC(O[Si](C)(C)C)=CC(O)C(CO[Si](C)(C)C)N1[Si](C)(C)C	2075.8	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #8	CC(=O)C1=CC(O[Si](C)(C)C)=CC(O)C(CO[Si](C)(C)C)N1[Si](C)(C)C	1968.3	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #9	C=C(O[Si](C)(C)C)C1=CC(=O)CC(O)C(CO[Si](C)(C)C)N1[Si](C)(C)C	2116.9	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TMS,isomer #9	C=C(O[Si](C)(C)C)C1=CC(=O)CC(O)C(CO[Si](C)(C)C)N1[Si](C)(C)C	1984.4	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TMS,isomer #1	C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N1	2122.2	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TMS,isomer #1	C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N1	2073.4	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TMS,isomer #2	CC(=O)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N1[Si](C)(C)C	2108.2	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TMS,isomer #2	CC(=O)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N1[Si](C)(C)C	2071.1	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TMS,isomer #3	C=C(O[Si](C)(C)C)C1=CC(=O)CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N1[Si](C)(C)C	2132.4	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TMS,isomer #3	C=C(O[Si](C)(C)C)C1=CC(=O)CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N1[Si](C)(C)C	2078.6	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TMS,isomer #4	C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C(CO)N1[Si](C)(C)C	2111.0	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TMS,isomer #4	C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C(CO)N1[Si](C)(C)C	2120.4	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TMS,isomer #5	C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O)C(CO[Si](C)(C)C)N1[Si](C)(C)C	2134.5	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TMS,isomer #5	C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O)C(CO[Si](C)(C)C)N1[Si](C)(C)C	2114.1	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,5TMS,isomer #1	C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N1[Si](C)(C)C	2178.6	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,5TMS,isomer #1	C=C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N1[Si](C)(C)C	2190.7	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,1TBDMS,isomer #1	CC(=O)C1=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C(CO)N1	2275.6	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,1TBDMS,isomer #2	CC(=O)C1=CC(=O)CC(O)C(CO[Si](C)(C)C(C)(C)C)N1	2293.2	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,1TBDMS,isomer #3	CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C(CO)N1	2313.5	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,1TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(O)C(CO)N1	2314.3	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,1TBDMS,isomer #5	CC(=O)C1=CC(=O)CC(O)C(CO)N1[Si](C)(C)C(C)(C)C	2286.1	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TBDMS,isomer #1	CC(=O)C1=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N1	2534.0	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TBDMS,isomer #10	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(O)C(CO)N1[Si](C)(C)C(C)(C)C	2551.7	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TBDMS,isomer #2	CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C(CO)N1	2588.3	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C(CO)N1	2556.2	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TBDMS,isomer #4	CC(=O)C1=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C(CO)N1[Si](C)(C)C(C)(C)C	2491.3	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TBDMS,isomer #5	CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C(CO[Si](C)(C)C(C)(C)C)N1	2571.1	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(O)C(CO[Si](C)(C)C(C)(C)C)N1	2562.2	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TBDMS,isomer #7	CC(=O)C1=CC(=O)CC(O)C(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2496.8	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C(CO)N1	2588.9	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,2TBDMS,isomer #9	CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C(CO)N1[Si](C)(C)C(C)(C)C	2501.4	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #1	CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N1	2822.3	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #1	CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N1	2523.1	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #10	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C(CO)N1[Si](C)(C)C(C)(C)C	2775.6	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #10	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C(CO)N1[Si](C)(C)C(C)(C)C	2459.5	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N1	2800.8	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N1	2503.8	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #3	CC(=O)C1=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2753.5	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #3	CC(=O)C1=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2435.5	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C(CO)N1	2831.5	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C(CO)N1	2439.9	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #5	CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C(CO)N1[Si](C)(C)C(C)(C)C	2723.6	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #5	CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C(CO)N1[Si](C)(C)C(C)(C)C	2439.2	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C(CO)N1[Si](C)(C)C(C)(C)C	2801.9	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C(CO)N1[Si](C)(C)C(C)(C)C	2449.4	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C(CO[Si](C)(C)C(C)(C)C)N1	2806.8	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C(CO[Si](C)(C)C(C)(C)C)N1	2466.7	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #8	CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2741.3	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #8	CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2428.5	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #9	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(O)C(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2832.0	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,3TBDMS,isomer #9	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(O)C(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2453.5	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N1	3065.9	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N1	2681.7	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TBDMS,isomer #2	CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2990.7	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TBDMS,isomer #2	CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2646.1	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3072.8	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2676.6	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C(CO)N1[Si](C)(C)C(C)(C)C	3005.2	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C(CO)N1[Si](C)(C)C(C)(C)C	2670.5	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3029.7	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,4TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2669.3	Standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,5TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3240.1	Semi standard non polar	33892256
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one,5TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2857.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c33-4900000000-6a22615886fc430e3547	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one GC-MS (2 TMS) - 70eV, Positive	splash10-0ug0-9576000000-e8c50f39b94d46f8ee43	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 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 - 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 10V, Positive-QTOF	splash10-001i-0920000000-fc9838650fff788d50bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 20V, Positive-QTOF	splash10-03e9-0900000000-f1cb4ad6d436709d66e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 40V, Positive-QTOF	splash10-03du-5900000000-516eb7d2e043a2c3e5f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 10V, Negative-QTOF	splash10-0002-0900000000-22b03b512871059033a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 20V, Negative-QTOF	splash10-0gc1-0900000000-7adf3a844a6131b7dd7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 40V, Negative-QTOF	splash10-0aw9-9200000000-08a18599b4fa6efe4be0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 10V, Positive-QTOF	splash10-0udi-0090000000-06a45eebb045bc385d16	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 20V, Positive-QTOF	splash10-0ue9-0930000000-520fe2dd33dc23bf8a2e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 40V, Positive-QTOF	splash10-000x-7900000000-bd895b086c980dfc664a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 10V, Negative-QTOF	splash10-0002-0900000000-9b39fccc4f84ef914498	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 20V, Negative-QTOF	splash10-0fg2-0900000000-6db480c6d7dfdc8b6909	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 40V, Negative-QTOF	splash10-002o-5900000000-2026f828ca8e506c68d4	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB013817

KNApSAcK ID

Not Available

Chemspider ID

35013865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15847403

PDB ID

Not Available

ChEBI ID

169272

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one (HMDB0035177)

MOL for HMDB0035177 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

3D MOL for HMDB0035177 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

3D SDF for HMDB0035177 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

3D-SDF for HMDB0035177 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

PDB for HMDB0035177 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

3D PDB for HMDB0035177 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

SMILES for HMDB0035177 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

INCHI for HMDB0035177 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

Structure for HMDB0035177 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

3D Structure for HMDB0035177 (2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra