Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:03:46 UTC

Update Date

2021-09-26 22:51:09 UTC

HMDB ID

HMDB0243837

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Benzylisoquinoline

Description

1-Benzylisoquinoline 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 1-Benzylisoquinoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-benzylisoquinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Benzylisoquinoline 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

HMDB0243837
     RDKit          3D
1-Benzylisoquinoline
 30 32  0  0  0  0  0  0  0  0999 V2000
    4.6114    0.8469   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    0.1029   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -0.4311   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725   -0.2735    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.8823    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    0.0409    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225    1.2676   -0.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    2.0797   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    1.6916   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216    0.4510   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242    0.0426   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077   -1.2053    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -2.0344    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -1.6004    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.3617    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998    0.4785    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    1.0309    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974    1.2829   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -0.0722   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -1.0210   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -1.1064    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -1.8299   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771    3.0731   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    2.3405   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668    0.6703   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202   -1.5861    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436   -3.0335    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464   -2.2359    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188    0.6466    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461    1.6280    1.7986 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15  6  1  0
 15 10  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
M  END

  Mrv1652309102123042D          

 17 19  0  0  0  0            999 V2000
   -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
    0.0000   -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
    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 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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243837

> <DATABASE_NAME>
hmdb

> <SMILES>
C(C1=CC=CC=C1)C1=NC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H13N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-11H,12H2

> <INCHI_KEY>
IZTUINVRJSCOIR-UHFFFAOYSA-N

> <FORMULA>
C16H13N

> <MOLECULAR_WEIGHT>
219.287

> <EXACT_MASS>
219.104799423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.558169183810964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-benzylisoquinoline

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.710760134333333

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.103700094299415

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
69.6647

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzylisoquinoline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0243837
     RDKit          3D
1-Benzylisoquinoline
 30 32  0  0  0  0  0  0  0  0999 V2000
    4.6114    0.8469   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    0.1029   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -0.4311   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725   -0.2735    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.8823    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    0.0409    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225    1.2676   -0.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    2.0797   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    1.6916   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216    0.4510   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242    0.0426   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077   -1.2053    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -2.0344    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -1.6004    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.3617    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998    0.4785    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    1.0309    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974    1.2829   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -0.0722   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -1.0210   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -1.1064    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -1.8299   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771    3.0731   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    2.3405   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668    0.6703   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202   -1.5861    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436   -3.0335    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464   -2.2359    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188    0.6466    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461    1.6280    1.7986 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15  6  1  0
 15 10  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12    8                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0243837
HETATM    1  C1  UNL     1       4.611   0.847  -0.190  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.990   0.103  -1.154  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.763  -0.431  -0.913  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.072  -0.273   0.274  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.731  -0.882   0.481  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.355   0.041   0.058  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.122   1.268  -0.446  1.00  0.00           N  
HETATM    8  C7  UNL     1      -1.146   2.080  -0.821  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.470   1.692  -0.705  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.722   0.451  -0.196  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.024   0.043  -0.071  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.308  -1.205   0.440  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.285  -2.034   0.821  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.969  -1.600   0.686  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.650  -0.362   0.180  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.700   0.478   1.249  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.954   1.031   1.017  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.597   1.283  -0.369  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.470  -0.072  -2.129  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.271  -1.021  -1.678  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.547  -1.106   1.564  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.730  -1.830  -0.087  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.977   3.073  -1.229  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.296   2.340  -1.005  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.867   0.670  -0.363  1.00  0.00           H  
HETATM   26  H9  UNL     1      -5.320  -1.586   0.563  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.444  -3.034   1.233  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.146  -2.236   0.980  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.219   0.647   2.209  1.00  0.00           H  
HETATM   30  H13 UNL     1       4.446   1.628   1.799  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   19
CONECT    3    4    4   20
CONECT    4    5   16
CONECT    5    6   21   22
CONECT    6    7    7   15
CONECT    7    8
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11   11   15
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   14   27
CONECT   14   15   15   28
CONECT   16   17   17   29
CONECT   17   30
END

HMDB0243837
     RDKit          3D
1-Benzylisoquinoline
 30 32  0  0  0  0  0  0  0  0999 V2000
    4.6114    0.8469   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    0.1029   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -0.4311   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725   -0.2735    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.8823    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    0.0409    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225    1.2676   -0.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    2.0797   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    1.6916   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216    0.4510   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242    0.0426   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077   -1.2053    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -2.0344    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -1.6004    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.3617    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998    0.4785    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    1.0309    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974    1.2829   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -0.0722   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -1.0210   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -1.1064    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -1.8299   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771    3.0731   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    2.3405   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668    0.6703   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202   -1.5861    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436   -3.0335    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464   -2.2359    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188    0.6466    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461    1.6280    1.7986 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15  6  1  0
 15 10  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Benzyl isoquinoline	HMDB
Benzyl isoquinolines	HMDB
Benzyl-isoquinoline	HMDB
Benzyl-isoquinolines	HMDB
Benzylisoquinoline	HMDB
Benzylisoquinolines	HMDB
Bis benzyl isoquinoline	HMDB
Bis benzyl isoquinolines	HMDB
Bis benzylisoquinoline	HMDB
Bis benzylisoquinolines	HMDB
Bis-benzyl-isoquinoline	HMDB
Bis-benzyl-isoquinolines	HMDB
Bis-benzylisoquinolines	HMDB
Bisbenzylisoquinolines	HMDB
Bis-benzylisoquinoline	HMDB
Bisbenzylisoquinoline	HMDB

Chemical Formula

C₁₆H₁₃N

Average Molecular Weight

219.287

Monoisotopic Molecular Weight

219.104799423

IUPAC Name

1-benzylisoquinoline

Traditional Name

benzylisoquinoline

CAS Registry Number

Not Available

SMILES

C(C1=CC=CC=C1)C1=NC=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C16H13N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-11H,12H2

InChI Key

IZTUINVRJSCOIR-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
Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
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)

Source

Exogenous

Exogenous (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	4.12	ALOGPS
logP	3.71	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.66 m³·mol⁻¹	ChemAxon
Polarizability	24.56 Å³	ChemAxon
Number of Rings	3	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-2H]-	179.775	30932474
DeepCCS	[M+Na]+	154.778	30932474
AllCCS	[M+H]+	150.4	32859911
AllCCS	[M+H-H2O]+	146.2	32859911
AllCCS	[M+NH4]+	154.4	32859911
AllCCS	[M+Na]+	155.6	32859911
AllCCS	[M-H]-	154.9	32859911
AllCCS	[M+Na-2H]-	154.2	32859911
AllCCS	[M+HCOO]-	153.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Benzylisoquinoline	C(C1=CC=CC=C1)C1=NC=CC2=CC=CC=C12	3027.4	Standard polar	33892256
1-Benzylisoquinoline	C(C1=CC=CC=C1)C1=NC=CC2=CC=CC=C12	2025.8	Standard non polar	33892256
1-Benzylisoquinoline	C(C1=CC=CC=C1)C1=NC=CC2=CC=CC=C12	1989.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Benzylisoquinoline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-4950000000-0c9efe43f492d6f33476	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Benzylisoquinoline 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-Benzylisoquinoline 10V, Positive-QTOF	splash10-00di-0090000000-48637c4bed0a487a06c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzylisoquinoline 20V, Positive-QTOF	splash10-00di-1090000000-0f1eead3d0aad8cd0196	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzylisoquinoline 40V, Positive-QTOF	splash10-014i-5090000000-80dc4ef6757ac38fee41	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzylisoquinoline 10V, Negative-QTOF	splash10-014i-0090000000-2019304f8cc1a03c307e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzylisoquinoline 20V, Negative-QTOF	splash10-014i-0090000000-2019304f8cc1a03c307e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzylisoquinoline 40V, Negative-QTOF	splash10-014i-0690000000-5c53ab6ed0855ae6f023	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

21830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Benzylisoquinoline

METLIN ID

Not Available

PubChem Compound

23345

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 1-Benzylisoquinoline (HMDB0243837)

MOL for HMDB0243837 (1-Benzylisoquinoline)

3D MOL for HMDB0243837 (1-Benzylisoquinoline)

3D SDF for HMDB0243837 (1-Benzylisoquinoline)

3D-SDF for HMDB0243837 (1-Benzylisoquinoline)

PDB for HMDB0243837 (1-Benzylisoquinoline)

3D PDB for HMDB0243837 (1-Benzylisoquinoline)

SMILES for HMDB0243837 (1-Benzylisoquinoline)

INCHI for HMDB0243837 (1-Benzylisoquinoline)

Structure for HMDB0243837 (1-Benzylisoquinoline)

3D Structure for HMDB0243837 (1-Benzylisoquinoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra