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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-02-24 01:29:33 UTC

Update Date

2022-03-07 03:17:49 UTC

HMDB ID

HMDB0062187

Secondary Accession Numbers

HMDB62187

Metabolite Identification

Common Name

1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether

Description

214360-73-3 belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. 214360-73-3 is a strong basic compound (based on its pKa).

Structure

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

HMDB0062187
     RDKit          3D
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether
 34 35  0  0  0  0  0  0  0  0999 V2000
   -2.8330   -1.3999    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -0.4250   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -0.2051   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -0.9691   -0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085   -0.5830    0.4651 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.5461    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143    0.5198    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    0.5826    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298   -0.4591   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272   -0.4759   -0.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -1.5602   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066   -1.6047   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    0.3677    1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    0.8508    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    1.6338   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    1.6728    1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043   -2.4274    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -1.5001    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399   -1.1157    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096    0.2107   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -1.1779   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    0.5006   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    1.3597    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609    1.4319    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    0.0977    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951   -1.0396   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -2.3889   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -2.4627   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    2.3315   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855    0.8718   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    2.0981   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    1.1130    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    2.3063    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446    2.3916    1.7769 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14  2  1  0
 12  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
M  END

  Mrv1652302241702292D          

 16 17  0  0  0  0            999 V2000
    1.2665   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062187

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OB(OC1(C)C)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18BNO2/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h5-8H,14H2,1-4H3

> <INCHI_KEY>
ZANPJXNYBVVNSD-UHFFFAOYSA-N

> <FORMULA>
C12H18BNO2

> <MOLECULAR_WEIGHT>
219.09

> <EXACT_MASS>
219.143059

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.6101807048634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.1172000000000004

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.099497296008791

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
60.41350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062187
     RDKit          3D
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether
 34 35  0  0  0  0  0  0  0  0999 V2000
   -2.8330   -1.3999    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -0.4250   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -0.2051   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -0.9691   -0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085   -0.5830    0.4651 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.5461    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143    0.5198    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    0.5826    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298   -0.4591   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272   -0.4759   -0.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -1.5602   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066   -1.6047   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    0.3677    1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    0.8508    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    1.6338   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    1.6728    1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043   -2.4274    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -1.5001    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399   -1.1157    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096    0.2107   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -1.1779   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    0.5006   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    1.3597    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609    1.4319    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    0.0977    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951   -1.0396   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -2.3889   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -2.4627   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    2.3315   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855    0.8718   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    2.0981   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    1.1130    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    2.3063    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446    2.3916    1.7769 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14  2  1  0
 12  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
M  END

HEADER    PROTEIN                                 24-FEB-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-17         0                                  
HETATM    1  C   UNK     0       2.364  -1.166   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.303  -1.166   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.580  -3.215   0.000  0.00  0.00           O+0
HETATM    5  B   UNK     0       2.104  -4.680   0.000  0.00  0.00           B+0
HETATM    6  O   UNK     0       0.564  -4.680   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.422  -3.520   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.955  -2.082   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.724  -9.663   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0062187
HETATM    1  C1  UNL     1      -2.833  -1.400   0.788  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.245  -0.425  -0.186  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.180  -0.205  -1.351  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.017  -0.969  -0.623  1.00  0.00           O  
HETATM    5  B1  UNL     1      -0.108  -0.583   0.465  1.00  0.00           B  
HETATM    6  C4  UNL     1       1.438  -0.546   0.274  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.214   0.520   0.677  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.568   0.583   0.525  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.230  -0.459  -0.061  1.00  0.00           C  
HETATM   10  N1  UNL     1       5.627  -0.476  -0.257  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.488  -1.560  -0.486  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.107  -1.605  -0.320  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.818   0.368   1.353  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.775   0.851   0.437  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.010   1.634  -0.602  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.829   1.673   1.066  1.00  0.00           C  
HETATM   17  H1  UNL     1      -2.404  -2.427   0.619  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.920  -1.500   0.622  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.640  -1.116   1.856  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.110   0.211  -0.965  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.302  -1.178  -1.864  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.741   0.501  -2.069  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.718   1.360   1.144  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.161   1.432   0.849  1.00  0.00           H  
HETATM   25  H9  UNL     1       6.236   0.098   0.360  1.00  0.00           H  
HETATM   26  H10 UNL     1       6.095  -1.040  -0.999  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.020  -2.389  -0.952  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.572  -2.463  -0.657  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.287   2.331  -0.152  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.386   0.872  -1.156  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.648   2.098  -1.362  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.576   1.113   1.626  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.303   2.306   0.281  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.345   2.392   1.777  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   14
CONECT    3   20   21   22
CONECT    4    5
CONECT    5    6   13
CONECT    6    7    7   12
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   11
CONECT   10   25   26
CONECT   11   12   12   27
CONECT   12   28
CONECT   13   14
CONECT   14   15   16
CONECT   15   29   30   31
CONECT   16   32   33   34
END

HMDB0062187
     RDKit          3D
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether
 34 35  0  0  0  0  0  0  0  0999 V2000
   -2.8330   -1.3999    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -0.4250   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -0.2051   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -0.9691   -0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085   -0.5830    0.4651 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.5461    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143    0.5198    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    0.5826    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298   -0.4591   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272   -0.4759   -0.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -1.5602   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066   -1.6047   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    0.3677    1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    0.8508    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    1.6338   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    1.6728    1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043   -2.4274    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -1.5001    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399   -1.1157    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096    0.2107   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -1.1779   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    0.5006   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    1.3597    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609    1.4319    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    0.0977    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951   -1.0396   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -2.3889   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -2.4627   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    2.3315   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855    0.8718   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    2.0981   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    1.1130    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    2.3063    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446    2.3916    1.7769 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14  2  1  0
 12  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₈BNO₂

Average Molecular Weight

219.09

Monoisotopic Molecular Weight

219.143059

IUPAC Name

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Traditional Name

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

CAS Registry Number

Not Available

SMILES

CC1(C)OB(OC1(C)C)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C12H18BNO2/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h5-8H,14H2,1-4H3

InChI Key

ZANPJXNYBVVNSD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
Boronic acid ester
1,3,2-dioxaborolane
Boronic acid derivative
Organoheterocyclic compound
Organic metalloid salt
Oxacycle
Amine
Organic salt
Primary amine
Organooxygen compound
Organonitrogen compound
Organoboron compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0062199)

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	0.2 g/l	ALOGPS
LogP	3.23	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.23	ALOGPS
logP	3.12	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	44.48 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	60.41 m³·mol⁻¹	ChemAxon
Polarizability	25.61 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
AllCCS	[M+H]+	149.3	32859911
AllCCS	[M+H-H2O]+	145.4	32859911
AllCCS	[M+NH4]+	152.9	32859911
AllCCS	[M+Na]+	153.9	32859911
AllCCS	[M-H]-	155.5	32859911
AllCCS	[M+Na-2H]-	155.9	32859911
AllCCS	[M+HCOO]-	156.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether	CC1(C)OB(OC1(C)C)C1=CC=C(N)C=C1	2350.0	Standard polar	33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether	CC1(C)OB(OC1(C)C)C1=CC=C(N)C=C1	1649.4	Standard non polar	33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether	CC1(C)OB(OC1(C)C)C1=CC=C(N)C=C1	1806.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,1TMS,isomer #1	CC1(C)OB(C2=CC=C(N[Si](C)(C)C)C=C2)OC1(C)C	1851.7	Semi standard non polar	33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,1TMS,isomer #1	CC1(C)OB(C2=CC=C(N[Si](C)(C)C)C=C2)OC1(C)C	1730.2	Standard non polar	33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,1TMS,isomer #1	CC1(C)OB(C2=CC=C(N[Si](C)(C)C)C=C2)OC1(C)C	1960.5	Standard polar	33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,2TMS,isomer #1	CC1(C)OB(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)OC1(C)C	1913.1	Semi standard non polar	33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,2TMS,isomer #1	CC1(C)OB(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)OC1(C)C	1821.9	Standard non polar	33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,2TMS,isomer #1	CC1(C)OB(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)OC1(C)C	1918.4	Standard polar	33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,1TBDMS,isomer #1	CC1(C)OB(C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)OC1(C)C	2105.5	Semi standard non polar	33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,1TBDMS,isomer #1	CC1(C)OB(C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)OC1(C)C	1902.8	Standard non polar	33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,1TBDMS,isomer #1	CC1(C)OB(C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)OC1(C)C	2087.3	Standard polar	33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,2TBDMS,isomer #1	CC1(C)OB(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)OC1(C)C	2316.8	Semi standard non polar	33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,2TBDMS,isomer #1	CC1(C)OB(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)OC1(C)C	2232.3	Standard non polar	33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,2TBDMS,isomer #1	CC1(C)OB(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)OC1(C)C	2156.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h6u-3930000000-c99aa1cfccc948a6989e	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 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 - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 10V, Positive-QTOF	splash10-0fk9-0090000000-548f6cfc66dc64af26d0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 20V, Positive-QTOF	splash10-0fk9-2090000000-95afe471a38cd0c8509c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 40V, Positive-QTOF	splash10-0f8i-9640000000-f07e4814dd8372183603	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 10V, Negative-QTOF	splash10-014i-0980000000-ef85dbed071565caa31b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 20V, Negative-QTOF	splash10-014i-0290000000-451ce606f11d411cf456	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 40V, Negative-QTOF	splash10-014l-8900000000-25620c9c19430dbed63a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 10V, Negative-QTOF	splash10-014i-0090000000-6d3f3f59fbd818f090fd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 20V, Negative-QTOF	splash10-014i-5490000000-2f12fe646a76cf49c75b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 40V, Negative-QTOF	splash10-0159-9700000000-21a95a6097ae31cf63e4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 10V, Positive-QTOF	splash10-00di-0090000000-a55c9fa6112a4b5cf8f8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 20V, Positive-QTOF	splash10-00dl-9640000000-1e57b860c2bcb0bee069	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 40V, Positive-QTOF	splash10-00kf-9100000000-57d7ceedefe7d18659e2	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2734620

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

Not Available

Showing metabocard for 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether (HMDB0062187)

MOL for HMDB0062187 (1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether)

3D MOL for HMDB0062187 (1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether)

3D SDF for HMDB0062187 (1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether)

3D-SDF for HMDB0062187 (1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether)

PDB for HMDB0062187 (1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether)

3D PDB for HMDB0062187 (1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether)

SMILES for HMDB0062187 (1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether)

INCHI for HMDB0062187 (1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether)

Structure for HMDB0062187 (1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether)

3D Structure for HMDB0062187 (1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra