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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:51:47 UTC

Update Date

2021-09-26 22:56:10 UTC

HMDB ID

HMDB0246850

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5,5-Dimethyl-2-phenylmorpholine

Description

5,5-Dimethyl-2-phenylmorpholine belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond. Based on a literature review very few articles have been published on 5,5-Dimethyl-2-phenylmorpholine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5,5-dimethyl-2-phenylmorpholine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5,5-Dimethyl-2-phenylmorpholine 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

HMDB0246850
     RDKit          3D
5,5-Dimethyl-2-phenylmorpholine
 31 32  0  0  0  0  0  0  0  0999 V2000
   -2.9368    0.8321   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -0.2169    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -1.0131    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -1.1587   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -0.5601   -1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    0.4522   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    0.2586   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    1.2879   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.1348   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -0.0936   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -1.1372   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -0.9693   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    0.8153    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    0.4285    1.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    1.2567   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327    1.6596   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209    0.4250   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -0.3192    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092   -1.8250    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320   -1.4711    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -1.6876   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -1.9676    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    1.3670   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    2.2595   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    1.9415   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142   -0.2573   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875   -2.0968    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753   -1.8180    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    0.3645    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    1.9255    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    0.1827    2.1510 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14  2  1  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
M  END


  Mrv1652309112101522D          

 14 15  0  0  0  0            999 V2000
    0.1842   -0.6055    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   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
   -0.0000   -4.9500    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
    1.2448   -0.6055    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
  3  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
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
  8 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246850

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)COC(CN1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO/c1-12(2)9-14-11(8-13-12)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3

> <INCHI_KEY>
KJUOROGOOZJYAI-UHFFFAOYSA-N

> <FORMULA>
C12H17NO

> <MOLECULAR_WEIGHT>
191.274

> <EXACT_MASS>
191.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.149624102647625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-dimethyl-2-phenylmorpholine

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.070012957

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.319038703076327

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
57.107700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5-dimethyl-2-phenylmorpholine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246850
     RDKit          3D
5,5-Dimethyl-2-phenylmorpholine
 31 32  0  0  0  0  0  0  0  0999 V2000
   -2.9368    0.8321   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -0.2169    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -1.0131    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -1.1587   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -0.5601   -1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    0.4522   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    0.2586   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    1.2879   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.1348   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -0.0936   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -1.1372   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -0.9693   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    0.8153    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    0.4285    1.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    1.2567   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327    1.6596   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209    0.4250   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -0.3192    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092   -1.8250    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320   -1.4711    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -1.6876   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -1.9676    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    1.3670   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    2.2595   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    1.9415   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142   -0.2573   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875   -2.0968    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753   -1.8180    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    0.3645    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    1.9255    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    0.1827    2.1510 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14  2  1  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  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       0.344  -1.130   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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.324  -1.130   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   14                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0246850
HETATM    1  C1  UNL     1      -2.937   0.832  -0.736  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.345  -0.217   0.164  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.453  -1.013   0.817  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.413  -1.159  -0.554  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.347  -0.560  -1.119  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.261   0.452  -0.450  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.753   0.259  -0.382  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.635   1.288  -0.631  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.001   1.135  -0.575  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.529  -0.094  -0.256  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.683  -1.137  -0.003  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.306  -0.969  -0.063  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.283   0.815   0.882  1.00  0.00           C  
HETATM   14  N1  UNL     1      -1.594   0.428   1.181  1.00  0.00           N  
HETATM   15  H1  UNL     1      -3.815   1.257  -0.207  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.233   1.660  -0.923  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.321   0.425  -1.691  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.267  -0.319   1.117  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.809  -1.825   0.148  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.032  -1.471   1.730  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.994  -1.688  -1.360  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.160  -1.968   0.181  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.141   1.367  -1.110  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.233   2.259  -0.883  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.692   1.941  -0.770  1.00  0.00           H  
HETATM   26  H12 UNL     1       5.614  -0.257  -0.201  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.088  -2.097   0.246  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.675  -1.818   0.144  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.410   0.364   1.655  1.00  0.00           H  
HETATM   30  H16 UNL     1      -0.197   1.925   1.091  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.821   0.183   2.151  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   14
CONECT    3   18   19   20
CONECT    4    5   21   22
CONECT    5    6
CONECT    6    7   13   23
CONECT    7    8    8   12
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   28
CONECT   13   14   29   30
CONECT   14   31
END

HMDB0246850
     RDKit          3D
5,5-Dimethyl-2-phenylmorpholine
 31 32  0  0  0  0  0  0  0  0999 V2000
   -2.9368    0.8321   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -0.2169    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -1.0131    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -1.1587   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -0.5601   -1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    0.4522   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    0.2586   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    1.2879   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.1348   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -0.0936   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -1.1372   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -0.9693   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    0.8153    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    0.4285    1.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    1.2567   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327    1.6596   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209    0.4250   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -0.3192    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092   -1.8250    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320   -1.4711    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -1.6876   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -1.9676    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    1.3670   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    2.2595   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    1.9415   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142   -0.2573   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875   -2.0968    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753   -1.8180    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    0.3645    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    1.9255    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    0.1827    2.1510 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14  2  1  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Phenyl-5,5-dimethyltetrahydro-1,4-oxazine	HMDB
2-Phenyl-5,5-dimethyltetrahydro-1,4-oxazine hydrochloride	HMDB

Chemical Formula

C₁₂H₁₇NO

Average Molecular Weight

191.274

Monoisotopic Molecular Weight

191.131014171

IUPAC Name

5,5-dimethyl-2-phenylmorpholine

Traditional Name

5,5-dimethyl-2-phenylmorpholine

CAS Registry Number

Not Available

SMILES

CC1(C)COC(CN1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H17NO/c1-12(2)9-14-11(8-13-12)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3

InChI Key

KJUOROGOOZJYAI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Phenylmorpholines

Alternative Parents

Substituents

Phenylmorpholine
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Dialkyl ether
Secondary aliphatic amine
Ether
Secondary amine
Azacycle
Oxacycle
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.02	ALOGPS
logP	2.07	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	8.32	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	21.26 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.11 m³·mol⁻¹	ChemAxon
Polarizability	22.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	141.997	30932474
DeepCCS	[M-H]-	139.358	30932474
DeepCCS	[M-2H]-	175.215	30932474
DeepCCS	[M+Na]+	150.753	30932474
AllCCS	[M+H]+	142.5	32859911
AllCCS	[M+H-H2O]+	138.1	32859911
AllCCS	[M+NH4]+	146.5	32859911
AllCCS	[M+Na]+	147.6	32859911
AllCCS	[M-H]-	148.3	32859911
AllCCS	[M+Na-2H]-	148.8	32859911
AllCCS	[M+HCOO]-	149.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,5-Dimethyl-2-phenylmorpholine	CC1(C)COC(CN1)C1=CC=CC=C1	2159.5	Standard polar	33892256
5,5-Dimethyl-2-phenylmorpholine	CC1(C)COC(CN1)C1=CC=CC=C1	1445.9	Standard non polar	33892256
5,5-Dimethyl-2-phenylmorpholine	CC1(C)COC(CN1)C1=CC=CC=C1	1523.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,5-Dimethyl-2-phenylmorpholine,1TMS,isomer #1	CC1(C)COC(C2=CC=CC=C2)CN1[Si](C)(C)C	1607.6	Semi standard non polar	33892256
5,5-Dimethyl-2-phenylmorpholine,1TMS,isomer #1	CC1(C)COC(C2=CC=CC=C2)CN1[Si](C)(C)C	1665.9	Standard non polar	33892256
5,5-Dimethyl-2-phenylmorpholine,1TMS,isomer #1	CC1(C)COC(C2=CC=CC=C2)CN1[Si](C)(C)C	2020.6	Standard polar	33892256
5,5-Dimethyl-2-phenylmorpholine,1TBDMS,isomer #1	CC1(C)COC(C2=CC=CC=C2)CN1[Si](C)(C)C(C)(C)C	1824.5	Semi standard non polar	33892256
5,5-Dimethyl-2-phenylmorpholine,1TBDMS,isomer #1	CC1(C)COC(C2=CC=CC=C2)CN1[Si](C)(C)C(C)(C)C	1917.5	Standard non polar	33892256
5,5-Dimethyl-2-phenylmorpholine,1TBDMS,isomer #1	CC1(C)COC(C2=CC=CC=C2)CN1[Si](C)(C)C(C)(C)C	2137.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5,5-Dimethyl-2-phenylmorpholine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00r6-9800000000-c86f5793aba2ad1647af	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,5-Dimethyl-2-phenylmorpholine 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 - 5,5-Dimethyl-2-phenylmorpholine 10V, Positive-QTOF	splash10-0006-0900000000-b9fcee579e298066ba52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,5-Dimethyl-2-phenylmorpholine 20V, Positive-QTOF	splash10-0006-4900000000-3b0a0366587d7cd80aa4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,5-Dimethyl-2-phenylmorpholine 40V, Positive-QTOF	splash10-052f-9300000000-b0b3151b83f524002ae9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,5-Dimethyl-2-phenylmorpholine 10V, Negative-QTOF	splash10-0006-0900000000-43744b5d6c19ebd34d4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,5-Dimethyl-2-phenylmorpholine 20V, Negative-QTOF	splash10-0006-1900000000-290cf960f2411c9d8e88	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,5-Dimethyl-2-phenylmorpholine 40V, Negative-QTOF	splash10-0629-5900000000-9649806d4fdb9af402da	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

88190

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

97711

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 5,5-Dimethyl-2-phenylmorpholine (HMDB0246850)

MOL for HMDB0246850 (5,5-Dimethyl-2-phenylmorpholine)

3D MOL for HMDB0246850 (5,5-Dimethyl-2-phenylmorpholine)

3D SDF for HMDB0246850 (5,5-Dimethyl-2-phenylmorpholine)

3D-SDF for HMDB0246850 (5,5-Dimethyl-2-phenylmorpholine)

PDB for HMDB0246850 (5,5-Dimethyl-2-phenylmorpholine)

3D PDB for HMDB0246850 (5,5-Dimethyl-2-phenylmorpholine)

SMILES for HMDB0246850 (5,5-Dimethyl-2-phenylmorpholine)

INCHI for HMDB0246850 (5,5-Dimethyl-2-phenylmorpholine)

Structure for HMDB0246850 (5,5-Dimethyl-2-phenylmorpholine)

3D Structure for HMDB0246850 (5,5-Dimethyl-2-phenylmorpholine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra