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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:13:57 UTC

Update Date

2021-09-26 23:06:03 UTC

HMDB ID

HMDB0253061

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one

Description

2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one, also known as 2-(beta-(4-hydroxyphenyl)ethylaminomethyl)tetralone or 2-HEAT, belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review very few articles have been published on 2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2h-naphthalen-1-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one 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

HMDB0253061
     RDKit          3D
2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one
 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.2348    1.4338   -0.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    0.4559   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    0.6516   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    1.9132    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585    2.0930    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1073    1.0397    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6451   -0.1903   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.3941   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -1.6972   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -1.8386   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -0.9204   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -0.9921   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -0.2122   -0.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -0.4660    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    0.5496    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    0.5275    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    1.3433   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319    1.2652   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604    0.3786   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004    0.3037   -1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171   -0.4428    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -0.3711    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    2.6922    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400    3.0608    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1890    1.1689    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644   -1.0380   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0497   -1.5883   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -2.8915   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -1.2893    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -0.6814   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   -2.0435   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -0.0069   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -0.5553    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -1.4546    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    1.5876    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    0.3477    2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    2.0549   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    1.9281   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588    0.9326   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5318   -1.1431    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -1.0262    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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M  END

  Mrv1652309112113142D          

 22 24  0  0  0  0            999 V2000
    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 C   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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    0.8250    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 O   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   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
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 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253061

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(CCNCC2CCC3=CC=CC=C3C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO2/c21-17-9-5-14(6-10-17)11-12-20-13-16-8-7-15-3-1-2-4-18(15)19(16)22/h1-6,9-10,16,20-21H,7-8,11-13H2

> <INCHI_KEY>
PZZOEXPDTYIBPI-UHFFFAOYSA-N

> <FORMULA>
C19H21NO2

> <MOLECULAR_WEIGHT>
295.382

> <EXACT_MASS>
295.15722892

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.84418747584479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({[2-(4-hydroxyphenyl)ethyl]amino}methyl)-1,2,3,4-tetrahydronaphthalen-1-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.1706235810588357

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.259264002875494

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.411505687777693

> <JCHEM_PKA_STRONGEST_BASIC>
9.642528269751654

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
88.45650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[2-(4-hydroxyphenyl)ethyl]amino}methyl)-3,4-dihydro-2H-naphthalen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253061
     RDKit          3D
2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one
 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.2348    1.4338   -0.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    0.4559   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    0.6516   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    1.9132    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585    2.0930    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1073    1.0397    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6451   -0.1903   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.3941   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -1.6972   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -1.8386   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -0.9204   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -0.9921   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -0.2122   -0.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -0.4660    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    0.5496    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    0.5275    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    1.3433   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319    1.2652   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604    0.3786   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004    0.3037   -1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171   -0.4428    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -0.3711    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    2.6922    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400    3.0608    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1890    1.1689    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644   -1.0380   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -2.4639   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -2.0214   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -1.5883   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -2.8915   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -1.2893    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -0.6814   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   -2.0435   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6366   -0.5553    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -1.4546    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    1.5876    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    0.3477    2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    2.0549   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    1.9281   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588    0.9326   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5318   -1.1431    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -1.0262    1.8763 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11  2  1  0
 22 16  1  0
  8  3  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
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 11 31  1  0
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 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  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  -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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    1   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0253061
HETATM    1  O1  UNL     1      -1.235   1.434  -0.406  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.988   0.456  -0.237  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.422   0.652  -0.099  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.904   1.913   0.310  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.258   2.093   0.434  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.107   1.040   0.155  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.645  -0.190  -0.244  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.264  -0.394  -0.376  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.749  -1.697  -0.794  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.314  -1.839  -1.058  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.446  -0.920  -0.173  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.054  -0.992  -0.708  1.00  0.00           C  
HETATM   13  N1  UNL     1       0.930  -0.212  -0.079  1.00  0.00           N  
HETATM   14  C12 UNL     1       1.371  -0.466   1.203  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.389   0.550   1.643  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.555   0.528   0.755  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.711   1.343  -0.346  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.832   1.265  -1.138  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.860   0.379  -0.888  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.000   0.304  -1.699  1.00  0.00           O  
HETATM   21  C18 UNL     1       5.717  -0.443   0.209  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.601  -0.371   1.005  1.00  0.00           C  
HETATM   23  H1  UNL     1      -3.183   2.692   0.511  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.640   3.061   0.749  1.00  0.00           H  
HETATM   25  H3  UNL     1      -7.189   1.169   0.250  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.264  -1.038  -0.471  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.073  -2.464  -0.033  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.322  -2.021  -1.717  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.050  -1.588  -2.121  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.991  -2.892  -0.915  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.602  -1.289   0.837  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.101  -0.681  -1.774  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.301  -2.044  -0.734  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.728  -0.007  -0.720  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.637  -0.555   2.014  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.927  -1.455   1.213  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.963   1.588   1.629  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.689   0.348   2.715  1.00  0.00           H  
HETATM   39  H17 UNL     1       2.902   2.055  -0.553  1.00  0.00           H  
HETATM   40  H18 UNL     1       4.908   1.928  -1.994  1.00  0.00           H  
HETATM   41  H19 UNL     1       7.759   0.933  -1.390  1.00  0.00           H  
HETATM   42  H20 UNL     1       6.532  -1.143   0.405  1.00  0.00           H  
HETATM   43  H21 UNL     1       4.492  -1.026   1.876  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4    8
CONECT    4    5   23
CONECT    5    6    6   24
CONECT    6    7   25
CONECT    7    8    8   26
CONECT    8    9
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   31
CONECT   12   13   32   33
CONECT   13   14   34
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   17   17   22
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   20   21
CONECT   20   41
CONECT   21   22   22   42
CONECT   22   43
END

HMDB0253061
     RDKit          3D
2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one
 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.2348    1.4338   -0.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    0.4559   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    0.6516   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    1.9132    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585    2.0930    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1073    1.0397    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6451   -0.1903   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.3941   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -1.6972   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -1.8386   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -0.9204   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -0.9921   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -0.2122   -0.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -0.4660    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    0.5496    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    0.5275    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    1.3433   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319    1.2652   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604    0.3786   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004    0.3037   -1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171   -0.4428    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -0.3711    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    2.6922    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400    3.0608    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1890    1.1689    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644   -1.0380   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -2.4639   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -2.0214   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -1.5883   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -2.8915   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -1.2893    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -0.6814   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   -2.0435   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -0.0069   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -0.5553    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -1.4546    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    1.5876    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    0.3477    2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    2.0549   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    1.9281   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588    0.9326   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5318   -1.1431    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -1.0262    1.8763 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11  2  1  0
 22 16  1  0
  8  3  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(beta-(4-Hydroxyphenyl)ethylaminomethyl)tetralone	HMDB
2-HEAT	HMDB
BE 2254, (+-)-isomer	HMDB

Chemical Formula

C₁₉H₂₁NO₂

Average Molecular Weight

295.382

Monoisotopic Molecular Weight

295.15722892

IUPAC Name

2-({[2-(4-hydroxyphenyl)ethyl]amino}methyl)-1,2,3,4-tetrahydronaphthalen-1-one

Traditional Name

2-({[2-(4-hydroxyphenyl)ethyl]amino}methyl)-3,4-dihydro-2H-naphthalen-1-one

CAS Registry Number

Not Available

SMILES

OC1=CC=C(CCNCC2CCC3=CC=CC=C3C2=O)C=C1

InChI Identifier

InChI=1S/C19H21NO2/c21-17-9-5-14(6-10-17)11-12-20-13-16-8-7-15-3-1-2-4-18(15)19(16)22/h1-6,9-10,16,20-21H,7-8,11-13H2

InChI Key

PZZOEXPDTYIBPI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Phenethylamine
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Ketone
Secondary aliphatic amine
Secondary amine
Amine
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.02	ALOGPS
logP	3.17	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.41	ChemAxon
pKa (Strongest Basic)	9.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.46 m³·mol⁻¹	ChemAxon
Polarizability	33.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	170.308	30932474
DeepCCS	[M-H]-	167.95	30932474
DeepCCS	[M-2H]-	200.836	30932474
DeepCCS	[M+Na]+	176.401	30932474
AllCCS	[M+H]+	172.9	32859911
AllCCS	[M+H-H2O]+	169.6	32859911
AllCCS	[M+NH4]+	176.0	32859911
AllCCS	[M+Na]+	176.9	32859911
AllCCS	[M-H]-	176.7	32859911
AllCCS	[M+Na-2H]-	176.3	32859911
AllCCS	[M+HCOO]-	176.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one	OC1=CC=C(CCNCC2CCC3=CC=CC=C3C2=O)C=C1	3804.5	Standard polar	33892256
2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one	OC1=CC=C(CCNCC2CCC3=CC=CC=C3C2=O)C=C1	2891.2	Standard non polar	33892256
2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one	OC1=CC=C(CCNCC2CCC3=CC=CC=C3C2=O)C=C1	2912.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCN(CC2CCC3=CC=CC=C3C2=O)[Si](C)(C)C)C=C1	2795.2	Semi standard non polar	33892256
2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCN(CC2CCC3=CC=CC=C3C2=O)[Si](C)(C)C)C=C1	2946.3	Standard non polar	33892256
2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCN(CC2CCC3=CC=CC=C3C2=O)[Si](C)(C)C)C=C1	3237.7	Standard polar	33892256
2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(CC2CCC3=CC=CC=C3C2=O)[Si](C)(C)C(C)(C)C)C=C1	3305.2	Semi standard non polar	33892256
2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(CC2CCC3=CC=CC=C3C2=O)[Si](C)(C)C(C)(C)C)C=C1	3435.4	Standard non polar	33892256
2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(CC2CCC3=CC=CC=C3C2=O)[Si](C)(C)C(C)(C)C)C=C1	3395.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1900000000-0030afad90ece0447557	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - 2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one 10V, Positive-QTOF	splash10-052b-0980000000-8758fd771e928153d6cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one 20V, Positive-QTOF	splash10-05fs-1930000000-29e931653df3ae629507	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one 40V, Positive-QTOF	splash10-05fu-3900000000-7838bba8412ce5c25815	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one 10V, Negative-QTOF	splash10-0006-0090000000-84f4977e0a47a94b8f5a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one 20V, Negative-QTOF	splash10-0006-0490000000-c837c04db3a6eeeb87f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one 40V, Negative-QTOF	splash10-014i-1900000000-34d7a17427d6a10750bc	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

31997

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

34772

PDB ID

Not Available

ChEBI ID

91598

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-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one (HMDB0253061)

MOL for HMDB0253061 (2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one)

3D MOL for HMDB0253061 (2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one)

3D SDF for HMDB0253061 (2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one)

3D-SDF for HMDB0253061 (2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one)

PDB for HMDB0253061 (2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one)

3D PDB for HMDB0253061 (2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one)

SMILES for HMDB0253061 (2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one)

INCHI for HMDB0253061 (2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one)

Structure for HMDB0253061 (2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one)

3D Structure for HMDB0253061 (2-[[2-(4-Hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra