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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:32:48 UTC

Update Date

2021-09-26 23:12:55 UTC

HMDB ID

HMDB0256918

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

Description

2-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Based on a literature review very few articles have been published on 2-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(3-phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline 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

HMDB0256918
     RDKit          3D
2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydrois...
 44 47  0  0  0  0  0  0  0  0999 V2000
    7.2330    0.3034   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6785    0.9379    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    0.8918    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    0.2018   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112119332D          

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M  END
> <DATABASE_ID>
HMDB0256918

> <DATABASE_NAME>
hmdb

> <SMILES>
C(C1CN=C(NO1)C1=CC=CC=C1)N1CCC2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O/c1-2-7-16(8-3-1)19-20-12-18(23-21-19)14-22-11-10-15-6-4-5-9-17(15)13-22/h1-9,18H,10-14H2,(H,20,21)

> <INCHI_KEY>
GWAKPCRBHTWEKQ-UHFFFAOYSA-N

> <FORMULA>
C19H21N3O

> <MOLECULAR_WEIGHT>
307.397

> <EXACT_MASS>
307.168462308

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.457238534005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.2282509573333322

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.586472637039638

> <JCHEM_PKA_STRONGEST_BASIC>
7.910978350894752

> <JCHEM_POLAR_SURFACE_AREA>
36.86

> <JCHEM_REFRACTIVITY>
102.59450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256918
     RDKit          3D
2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydrois...
 44 47  0  0  0  0  0  0  0  0999 V2000
    7.2330    0.3034   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6785    0.9379    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    0.8918    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    0.2018   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    0.1241    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -0.5534   -0.6872 N   0  0  0  0  0  0  0  0  0  0  0  0
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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       2.667  -3.080   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  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5    1                                                  
CONECT   11    3   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0256918
HETATM    1  C1  UNL     1       7.233   0.303  -0.536  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.679   0.938   0.551  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.322   0.892   0.801  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.479   0.202  -0.040  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.033   0.124   0.148  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.321  -0.553  -0.687  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.889  -0.616  -0.483  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.564  -0.304   0.928  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.824  -0.481   1.398  1.00  0.00           C  
HETATM   10  N2  UNL     1      -1.815   0.435   0.862  1.00  0.00           N  
HETATM   11  C9  UNL     1      -2.984   0.256   1.725  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.762  -0.995   1.361  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.370  -0.662   0.038  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.668  -0.916  -0.295  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.168  -0.569  -1.530  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.313   0.048  -2.430  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.002   0.320  -2.130  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.538  -0.050  -0.867  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.130   0.188  -0.497  1.00  0.00           C  
HETATM   20  O1  UNL     1       1.075   0.967   1.253  1.00  0.00           O  
HETATM   21  N3  UNL     1       2.416   0.790   1.246  1.00  0.00           N  
HETATM   22  C18 UNL     1       5.034  -0.433  -1.126  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.384  -0.381  -1.368  1.00  0.00           C  
HETATM   24  H1  UNL     1       8.296   0.355  -0.712  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.353   1.486   1.218  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.925   1.394   1.654  1.00  0.00           H  
HETATM   27  H4  UNL     1       0.568  -1.642  -0.791  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.490   0.159  -1.179  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.197  -1.014   1.558  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.826  -0.339   2.506  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.106  -1.550   1.231  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.655   1.125   1.454  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.740   0.315   2.780  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.533  -1.149   2.144  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.117  -1.872   1.295  1.00  0.00           H  
HETATM   36  H13 UNL     1      -6.289  -1.391   0.428  1.00  0.00           H  
HETATM   37  H14 UNL     1      -7.198  -0.780  -1.773  1.00  0.00           H  
HETATM   38  H15 UNL     1      -5.708   0.321  -3.410  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.325   0.799  -2.823  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.696   1.009  -1.130  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.621  -0.789  -0.760  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.980   1.120   2.026  1.00  0.00           H  
HETATM   43  H20 UNL     1       4.362  -0.987  -1.808  1.00  0.00           H  
HETATM   44  H21 UNL     1       6.788  -0.888  -2.230  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4    4   26
CONECT    4    5   22
CONECT    5    6    6   21
CONECT    6    7
CONECT    7    8   27   28
CONECT    8    9   20   29
CONECT    9   10   30   31
CONECT   10   11   19
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   14   18
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   19
CONECT   19   40   41
CONECT   20   21
CONECT   21   42
CONECT   22   23   23   43
CONECT   23   44
END

HMDB0256918
     RDKit          3D
2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydrois...
 44 47  0  0  0  0  0  0  0  0999 V2000
    7.2330    0.3034   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6785    0.9379    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    0.8918    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    0.2018   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    0.1241    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -0.5534   -0.6872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -0.6160   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -0.3040    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -0.4809    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    0.4351    0.8622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843    0.2561    1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623   -0.9945    1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -0.6622    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680   -0.9157   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1677   -0.5691   -1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3135    0.0483   -2.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019    0.3196   -2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378   -0.0502   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    0.1879   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    0.9667    1.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    0.7904    1.2463 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335   -0.4331   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3836   -0.3814   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    0.3552   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532    1.4862    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    1.3942    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683   -1.6423   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903    0.1587   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -1.0136    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -0.3394    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -1.5500    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550    1.1247    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    0.3153    2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325   -1.1487    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169   -1.8722    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888   -1.3905    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1981   -0.7796   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083    0.3212   -3.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    0.7987   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    1.0094   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -0.7891   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    1.1201    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -0.9875   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879   -0.8884   -2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
  4 22  1  0
 22 23  2  0
 23  1  1  0
 21  5  1  0
 19 10  1  0
 18 13  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Phenyl-6-(1,2,3,4-tetrahydro-2-isoquinolinyl)methyl-4H-5,6-dihydro-1,2,4-oxadiazine	MeSH
3-Phenyl-6-(1,2,3,4-tetrahydro-2-isoquinolyl)methyl-4H-5,6-dihydro-1,2,4-oxadiazine	MeSH
PTHIQDO	MeSH

Chemical Formula

C₁₉H₂₁N₃O

Average Molecular Weight

307.397

Monoisotopic Molecular Weight

307.168462308

IUPAC Name

2-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

Traditional Name

2-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline

CAS Registry Number

Not Available

SMILES

C(C1CN=C(NO1)C1=CC=CC=C1)N1CCC2=CC=CC=C2C1

InChI Identifier

InChI=1S/C19H21N3O/c1-2-7-16(8-3-1)19-20-12-18(23-21-19)14-22-11-10-15-6-4-5-9-17(15)13-22/h1-9,18H,10-14H2,(H,20,21)

InChI Key

GWAKPCRBHTWEKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Tetrahydroisoquinoline
Aralkylamine
Imidolactam
Benzenoid
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.63	ALOGPS
logP	3.23	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	19.59	ChemAxon
pKa (Strongest Basic)	7.91	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	36.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.59 m³·mol⁻¹	ChemAxon
Polarizability	34.46 Å³	ChemAxon
Number of Rings	4	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]+	168.817	30932474
DeepCCS	[M-H]-	166.459	30932474
DeepCCS	[M-2H]-	199.62	30932474
DeepCCS	[M+Na]+	174.91	30932474
AllCCS	[M+H]+	176.2	32859911
AllCCS	[M+H-H2O]+	173.0	32859911
AllCCS	[M+NH4]+	179.2	32859911
AllCCS	[M+Na]+	180.1	32859911
AllCCS	[M-H]-	179.3	32859911
AllCCS	[M+Na-2H]-	178.9	32859911
AllCCS	[M+HCOO]-	178.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline	C(C1CN=C(NO1)C1=CC=CC=C1)N1CCC2=CC=CC=C2C1	3699.9	Standard polar	33892256
2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline	C(C1CN=C(NO1)C1=CC=CC=C1)N1CCC2=CC=CC=C2C1	2595.7	Standard non polar	33892256
2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline	C(C1CN=C(NO1)C1=CC=CC=C1)N1CCC2=CC=CC=C2C1	2981.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline,1TMS,isomer #1	C[Si](C)(C)N1OC(CN2CCC3=CC=CC=C3C2)CN=C1C1=CC=CC=C1	2793.3	Semi standard non polar	33892256
2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline,1TMS,isomer #1	C[Si](C)(C)N1OC(CN2CCC3=CC=CC=C3C2)CN=C1C1=CC=CC=C1	2538.1	Standard non polar	33892256
2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline,1TMS,isomer #1	C[Si](C)(C)N1OC(CN2CCC3=CC=CC=C3C2)CN=C1C1=CC=CC=C1	3737.6	Standard polar	33892256
2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1OC(CN2CCC3=CC=CC=C3C2)CN=C1C1=CC=CC=C1	2951.0	Semi standard non polar	33892256
2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1OC(CN2CCC3=CC=CC=C3C2)CN=C1C1=CC=CC=C1	2765.5	Standard non polar	33892256
2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1OC(CN2CCC3=CC=CC=C3C2)CN=C1C1=CC=CC=C1	3794.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w5c-0930000000-2044abc9d8d80b7729c9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

117237

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132839

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 2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (HMDB0256918)

MOL for HMDB0256918 (2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline)

3D MOL for HMDB0256918 (2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline)

3D SDF for HMDB0256918 (2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline)

3D-SDF for HMDB0256918 (2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline)

PDB for HMDB0256918 (2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline)

3D PDB for HMDB0256918 (2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline)

SMILES for HMDB0256918 (2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline)

INCHI for HMDB0256918 (2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline)

Structure for HMDB0256918 (2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline)

3D Structure for HMDB0256918 (2-[(3-Phenyl-5,6-dihydro-2h-1,2,4-oxadiazin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra