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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:20:34 UTC

Update Date

2021-09-26 22:58:19 UTC

HMDB ID

HMDB0248172

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Almorexant

Description

Almorexant belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Based on a literature review a significant number of articles have been published on Almorexant. This compound has been identified in human blood as reported by (PMID: 31557052 ). Almorexant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Almorexant 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


  Mrv1652309112103202D          

 37 40  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

HMDB0248172
     RDKit          3D
Almorexant
 68 71  0  0  0  0  0  0  0  0999 V2000
   -3.7770   -2.2567    3.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -2.4782    2.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6626    1.9223   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 29 65  1  0
 30 66  1  0
 36 67  1  0
 37 68  1  0
M  END


  Mrv1652309112103202D          

 37 40  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248172

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C(N1CCC2=CC(OC)=C(OC)C=C2C1CCC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)

> <INCHI_KEY>
DKMACHNQISHMDN-UHFFFAOYSA-N

> <FORMULA>
C29H31F3N2O3

> <MOLECULAR_WEIGHT>
512.573

> <EXACT_MASS>
512.228677355

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.49882839222804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6,7-dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-methyl-2-phenylacetamide

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.865653262333334

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.250731970826855

> <JCHEM_PKA_STRONGEST_BASIC>
7.061157973552437

> <JCHEM_POLAR_SURFACE_AREA>
50.80000000000001

> <JCHEM_REFRACTIVITY>
137.6106

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
almorexant

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248172
     RDKit          3D
Almorexant
 68 71  0  0  0  0  0  0  0  0999 V2000
   -3.7770   -2.2567    3.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -2.4782    2.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935   -1.6176    1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672   -0.6825    1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -1.7621    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   -3.0165   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952   -3.2437   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -4.3673   -2.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -5.2943   -1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354   -5.0341   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072   -3.8887   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -0.6392   -0.4788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -0.3961   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    0.8577   -2.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    1.9223   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    3.2138   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    4.1438   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    5.4272   -0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    6.4772   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    3.6718    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    4.5874    1.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    4.4333    2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    2.3317    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    1.4738   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    0.0390   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -0.3737   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    0.5762   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685    0.1132   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537   -0.7302   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644   -1.1730   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781   -0.8250    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1895   -1.3172    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9342   -0.2656    1.5989 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262   -2.3038    2.0807 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8680   -1.8057   -0.0108 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    0.0035    1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586    0.4653    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -2.8530    3.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417   -1.1916    3.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790   -2.7347    4.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -3.2379    2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -1.9018    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -2.5177   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -4.5382   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -6.1737   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079   -5.7152   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312   -3.7453    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -0.3660   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.2290   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    0.5888   -3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445    1.1894   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454    3.6225   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    7.3455   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    6.8937   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    6.3175   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    5.3204    3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874    3.5245    2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603    4.4390    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    1.9980    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -0.0155   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -0.5151    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -1.3517   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    0.3769   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    1.6292   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -1.0239   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -1.8338   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069    0.3120    2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505    1.1207    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 31 36  1  0
 36 37  2  0
 11  6  1  0
 25 12  1  0
 37 28  1  0
 24 15  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  5 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 29 65  1  0
 30 66  1  0
 36 67  1  0
 37 68  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      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000  -3.080   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  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   31  F   UNK     0       4.001 -13.090   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0       2.461 -11.550   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0       5.541 -11.550   0.000  0.00  0.00           F+0
HETATM   34  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    5   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   36                                                  
CONECT   18   17   19   34                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   12   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   18   35                                                       
CONECT   35   34                                                            
CONECT   36   17   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0248172
HETATM    1  C1  UNL     1      -3.777  -2.257   3.507  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.701  -2.478   2.539  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.593  -1.618   1.392  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.467  -0.683   1.278  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.547  -1.762   0.378  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.842  -3.016  -0.411  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.095  -3.244  -1.556  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.347  -4.367  -2.281  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.325  -5.294  -1.915  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.035  -5.034  -0.781  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.807  -3.889  -0.007  1.00  0.00           C  
HETATM   12  N2  UNL     1      -1.507  -0.639  -0.479  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.577  -0.396  -1.352  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.317   0.858  -2.220  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.663   1.922  -1.405  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.993   3.214  -1.439  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.379   4.144  -0.561  1.00  0.00           C  
HETATM   18  O2  UNL     1      -1.692   5.427  -0.582  1.00  0.00           O  
HETATM   19  C15 UNL     1      -2.335   6.477  -1.034  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.419   3.672   0.353  1.00  0.00           C  
HETATM   21  O3  UNL     1       0.159   4.587   1.210  1.00  0.00           O  
HETATM   22  C17 UNL     1       0.966   4.433   2.292  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.095   2.332   0.373  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.683   1.474  -0.481  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.326   0.039  -0.736  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.989  -0.374  -0.224  1.00  0.00           C  
HETATM   27  C22 UNL     1       2.049   0.576  -0.762  1.00  0.00           C  
HETATM   28  C23 UNL     1       3.368   0.113  -0.237  1.00  0.00           C  
HETATM   29  C24 UNL     1       4.154  -0.730  -1.032  1.00  0.00           C  
HETATM   30  C25 UNL     1       5.364  -1.173  -0.578  1.00  0.00           C  
HETATM   31  C26 UNL     1       5.878  -0.825   0.666  1.00  0.00           C  
HETATM   32  C27 UNL     1       7.190  -1.317   1.122  1.00  0.00           C  
HETATM   33  F1  UNL     1       7.934  -0.266   1.599  1.00  0.00           F  
HETATM   34  F2  UNL     1       7.126  -2.304   2.081  1.00  0.00           F  
HETATM   35  F3  UNL     1       7.868  -1.806  -0.011  1.00  0.00           F  
HETATM   36  C28 UNL     1       5.096   0.004   1.437  1.00  0.00           C  
HETATM   37  C29 UNL     1       3.859   0.465   0.990  1.00  0.00           C  
HETATM   38  H1  UNL     1      -4.641  -2.853   3.107  1.00  0.00           H  
HETATM   39  H2  UNL     1      -4.042  -1.192   3.602  1.00  0.00           H  
HETATM   40  H3  UNL     1      -3.479  -2.735   4.456  1.00  0.00           H  
HETATM   41  H4  UNL     1      -2.039  -3.238   2.676  1.00  0.00           H  
HETATM   42  H5  UNL     1      -0.585  -1.902   0.861  1.00  0.00           H  
HETATM   43  H6  UNL     1      -0.349  -2.518  -1.844  1.00  0.00           H  
HETATM   44  H7  UNL     1      -0.761  -4.538  -3.180  1.00  0.00           H  
HETATM   45  H8  UNL     1      -2.492  -6.174  -2.536  1.00  0.00           H  
HETATM   46  H9  UNL     1      -3.808  -5.715  -0.443  1.00  0.00           H  
HETATM   47  H10 UNL     1      -3.431  -3.745   0.856  1.00  0.00           H  
HETATM   48  H11 UNL     1      -3.587  -0.366  -0.955  1.00  0.00           H  
HETATM   49  H12 UNL     1      -2.601  -1.229  -2.139  1.00  0.00           H  
HETATM   50  H13 UNL     1      -1.689   0.589  -3.067  1.00  0.00           H  
HETATM   51  H14 UNL     1      -3.345   1.189  -2.507  1.00  0.00           H  
HETATM   52  H15 UNL     1      -2.745   3.623  -2.138  1.00  0.00           H  
HETATM   53  H16 UNL     1      -2.309   7.345  -0.282  1.00  0.00           H  
HETATM   54  H17 UNL     1      -1.993   6.894  -2.033  1.00  0.00           H  
HETATM   55  H18 UNL     1      -3.450   6.317  -1.195  1.00  0.00           H  
HETATM   56  H19 UNL     1       0.890   5.320   3.012  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.787   3.524   2.935  1.00  0.00           H  
HETATM   58  H21 UNL     1       2.060   4.439   2.038  1.00  0.00           H  
HETATM   59  H22 UNL     1       0.636   1.998   1.130  1.00  0.00           H  
HETATM   60  H23 UNL     1      -0.189  -0.016  -1.891  1.00  0.00           H  
HETATM   61  H24 UNL     1       1.076  -0.515   0.867  1.00  0.00           H  
HETATM   62  H25 UNL     1       1.266  -1.352  -0.724  1.00  0.00           H  
HETATM   63  H26 UNL     1       2.069   0.377  -1.891  1.00  0.00           H  
HETATM   64  H27 UNL     1       1.876   1.629  -0.687  1.00  0.00           H  
HETATM   65  H28 UNL     1       3.767  -1.024  -2.005  1.00  0.00           H  
HETATM   66  H29 UNL     1       5.971  -1.834  -1.191  1.00  0.00           H  
HETATM   67  H30 UNL     1       5.407   0.312   2.412  1.00  0.00           H  
HETATM   68  H31 UNL     1       3.250   1.121   1.623  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41
CONECT    3    4    4    5
CONECT    5    6   12   42
CONECT    6    7    7   11
CONECT    7    8   43
CONECT    8    9    9   44
CONECT    9   10   45
CONECT   10   11   11   46
CONECT   11   47
CONECT   12   13   25
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   16   24
CONECT   16   17   52
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   53   54   55
CONECT   20   21   23
CONECT   21   22
CONECT   22   56   57   58
CONECT   23   24   24   59
CONECT   24   25
CONECT   25   26   60
CONECT   26   27   61   62
CONECT   27   28   63   64
CONECT   28   29   29   37
CONECT   29   30   65
CONECT   30   31   31   66
CONECT   31   32   36
CONECT   32   33   34   35
CONECT   36   37   37   67
CONECT   37   68
END

HMDB0248172
     RDKit          3D
Almorexant
 68 71  0  0  0  0  0  0  0  0999 V2000
   -3.7770   -2.2567    3.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -2.4782    2.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935   -1.6176    1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672   -0.6825    1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -1.7621    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   -3.0165   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952   -3.2437   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -4.3673   -2.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -5.2943   -1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354   -5.0341   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072   -3.8887   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -0.6392   -0.4788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -0.3961   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    0.8577   -2.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    1.9223   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    3.2138   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    4.1438   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    5.4272   -0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    6.4772   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    3.6718    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    4.5874    1.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    4.4333    2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    2.3317    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    1.4738   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    0.0390   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -0.3737   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    0.5762   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685    0.1132   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537   -0.7302   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644   -1.1730   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781   -0.8250    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1895   -1.3172    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9342   -0.2656    1.5989 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262   -2.3038    2.0807 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8680   -1.8057   -0.0108 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    0.0035    1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586    0.4653    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -2.8530    3.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417   -1.1916    3.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790   -2.7347    4.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -3.2379    2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -1.9018    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -2.5177   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -4.5382   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -6.1737   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079   -5.7152   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312   -3.7453    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -0.3660   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.2290   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    0.5888   -3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445    1.1894   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454    3.6225   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    7.3455   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    6.8937   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    6.3175   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    5.3204    3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874    3.5245    2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603    4.4390    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    1.9980    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -0.0155   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -0.5151    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -1.3517   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    0.3769   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    1.6292   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -1.0239   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -1.8338   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069    0.3120    2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505    1.1207    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 31 36  1  0
 36 37  2  0
 11  6  1  0
 25 12  1  0
 37 28  1  0
 24 15  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  5 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 29 65  1  0
 30 66  1  0
 36 67  1  0
 37 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₁F₃N₂O₃

Average Molecular Weight

512.573

Monoisotopic Molecular Weight

512.228677355

IUPAC Name

2-(6,7-dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-methyl-2-phenylacetamide

Traditional Name

almorexant

CAS Registry Number

Not Available

SMILES

CNC(=O)C(N1CCC2=CC(OC)=C(OC)C=C2C1CCC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

InChI Identifier

InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)

InChI Key

DKMACHNQISHMDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Alpha-amino acid amide
Trifluoromethylbenzene
Phenylacetamide
Tetrahydroisoquinoline
Alpha-amino acid or derivatives
Anisole
Aralkylamine
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Amine
Alkyl halide
Alkyl fluoride
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	5.25	ALOGPS
logP	5.87	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	15.25	ChemAxon
pKa (Strongest Basic)	7.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	137.61 m³·mol⁻¹	ChemAxon
Polarizability	53.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	206.658	30932474
DeepCCS	[M-H]-	204.262	30932474
DeepCCS	[M-2H]-	237.145	30932474
DeepCCS	[M+Na]+	212.57	30932474
AllCCS	[M+H]+	223.8	32859911
AllCCS	[M+H-H2O]+	221.8	32859911
AllCCS	[M+NH4]+	225.6	32859911
AllCCS	[M+Na]+	226.2	32859911
AllCCS	[M-H]-	220.6	32859911
AllCCS	[M+Na-2H]-	221.4	32859911
AllCCS	[M+HCOO]-	222.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Almorexant	CNC(=O)C(N1CCC2=CC(OC)=C(OC)C=C2C1CCC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1	4249.3	Standard polar	33892256
Almorexant	CNC(=O)C(N1CCC2=CC(OC)=C(OC)C=C2C1CCC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1	3198.1	Standard non polar	33892256
Almorexant	CNC(=O)C(N1CCC2=CC(OC)=C(OC)C=C2C1CCC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1	3435.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Almorexant,1TMS,isomer #1	COC1=CC2=C(C=C1OC)C(CCC1=CC=C(C(F)(F)F)C=C1)N(C(C(=O)N(C)[Si](C)(C)C)C1=CC=CC=C1)CC2	3434.7	Semi standard non polar	33892256
Almorexant,1TMS,isomer #1	COC1=CC2=C(C=C1OC)C(CCC1=CC=C(C(F)(F)F)C=C1)N(C(C(=O)N(C)[Si](C)(C)C)C1=CC=CC=C1)CC2	3369.2	Standard non polar	33892256
Almorexant,1TMS,isomer #1	COC1=CC2=C(C=C1OC)C(CCC1=CC=C(C(F)(F)F)C=C1)N(C(C(=O)N(C)[Si](C)(C)C)C1=CC=CC=C1)CC2	4134.6	Standard polar	33892256
Almorexant,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(CCC1=CC=C(C(F)(F)F)C=C1)N(C(C(=O)N(C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)CC2	3621.1	Semi standard non polar	33892256
Almorexant,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(CCC1=CC=C(C(F)(F)F)C=C1)N(C(C(=O)N(C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)CC2	3520.1	Standard non polar	33892256
Almorexant,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(CCC1=CC=C(C(F)(F)F)C=C1)N(C(C(=O)N(C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)CC2	4203.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Almorexant 10V, Positive-QTOF	splash10-03di-2301190000-f3d0382755aac166d595	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Almorexant 20V, Positive-QTOF	splash10-0udl-6406930000-e18d7a13125dd5166905	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Almorexant 40V, Positive-QTOF	splash10-0kgo-6977210000-78a63ab3ec7fabdf52bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Almorexant 10V, Negative-QTOF	splash10-03di-0000090000-69a987904ce59d195313	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Almorexant 20V, Negative-QTOF	splash10-0pbl-5101910000-881d924e86b6719c0bca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Almorexant 40V, Negative-QTOF	splash10-0a4i-5205490000-10bf56eccc86427ccf40	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

9802402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Almorexant

METLIN ID

Not Available

PubChem Compound

11627655

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 Almorexant (HMDB0248172)

MOL for HMDB0248172 (Almorexant)

3D MOL for HMDB0248172 (Almorexant)

3D SDF for HMDB0248172 (Almorexant)

3D-SDF for HMDB0248172 (Almorexant)

PDB for HMDB0248172 (Almorexant)

3D PDB for HMDB0248172 (Almorexant)

SMILES for HMDB0248172 (Almorexant)

INCHI for HMDB0248172 (Almorexant)

Structure for HMDB0248172 (Almorexant)

3D Structure for HMDB0248172 (Almorexant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra