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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:40:00 UTC

Update Date

2021-09-26 23:07:15 UTC

HMDB ID

HMDB0253806

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-

Description

Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-, also known as 4-bcmpeb or KM-13, belongs to the class of organic compounds known as catecholamines and derivatives. Catecholamines and derivatives are compounds containing 4-(2-Aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] or a derivative thereof formed by substitution. Based on a literature review a small amount of articles have been published on Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- 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

HMDB0253806
     RDKit          3D
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-
 48 49  0  0  0  0  0  0  0  0999 V2000
    0.0139    2.4896   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    1.0860    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    0.8133   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -0.5787    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -0.7716   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -1.2896   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351   -1.4587   -1.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582   -1.1357   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -0.6247    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0426   -0.2711    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6599    0.2758    2.5201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2568   -0.4598    0.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.4559    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    0.1639   -0.4910 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    0.4009   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.6127   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -0.4306   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708    0.4070   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969    0.6060   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928   -0.0337    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    0.2076    0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -0.8589    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692   -1.5155    2.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788   -1.0457    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    2.5019   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4283   -1.8643   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0405   -0.2959    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -0.0495    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3225    1.3996   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    0.2597    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622   -1.6598   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -0.4474   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    0.9242   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0227    1.2560   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498   -0.2018    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7235   -1.4163    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713   -1.7078    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 13  5  1  0
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  6 33  1  0
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 24 48  1  0
M  END

  Mrv1652309112114402D          

 24 25  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000   -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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    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
  3  4  1  0  0  0  0
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  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253806

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1=CC=CC(=C1)C(N)=O)NCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O3/c1-13(5-6-14-3-2-4-16(11-14)19(20)24)21-10-9-15-7-8-17(22)18(23)12-15/h2-4,7-8,11-13,21-23H,5-6,9-10H2,1H3,(H2,20,24)

> <INCHI_KEY>
BBUNVYREERPUHQ-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O3

> <MOLECULAR_WEIGHT>
328.412

> <EXACT_MASS>
328.178692641

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.43299601251679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-{[2-(3,4-dihydroxyphenyl)ethyl]amino}butyl)benzamide

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.947723238691457

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.917347901424954

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.314671848653454

> <JCHEM_PKA_STRONGEST_BASIC>
10.553870402335516

> <JCHEM_POLAR_SURFACE_AREA>
95.58000000000001

> <JCHEM_REFRACTIVITY>
95.48859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-{[2-(3,4-dihydroxyphenyl)ethyl]amino}butyl)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253806
     RDKit          3D
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-
 48 49  0  0  0  0  0  0  0  0999 V2000
    0.0139    2.4896   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    1.0860    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    0.8133   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -0.5787    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -0.7716   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -1.2896   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351   -1.4587   -1.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582   -1.1357   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -0.6247    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0426   -0.2711    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6599    0.2758    2.5201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2568   -0.4598    0.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.4559    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    0.1639   -0.4910 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    0.4009   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.6127   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -0.4306   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708    0.4070   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969    0.6060   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928   -0.0337    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    0.2076    0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -0.8589    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692   -1.5155    2.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788   -1.0457    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    2.5019   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0405   -0.2959    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -0.0495    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    0.2623   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225    1.3996   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6361    0.9242   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0227    1.2560   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498   -0.2018    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7235   -1.4163    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713   -1.7078    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  2  0
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  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
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 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  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       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   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      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20                                                            
CONECT   24   19                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0253806
HETATM    1  C1  UNL     1       0.014   2.490  -0.322  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.322   1.086   0.127  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.764   0.813  -0.236  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.186  -0.579   0.180  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.606  -0.772  -0.210  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.910  -1.290  -1.474  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.235  -1.459  -1.805  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.258  -1.136  -0.935  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.970  -0.625   0.313  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.043  -0.271   1.268  1.00  0.00           C  
HETATM   11  N1  UNL     1      -6.660   0.276   2.520  1.00  0.00           N  
HETATM   12  O1  UNL     1      -8.257  -0.460   0.955  1.00  0.00           O  
HETATM   13  C11 UNL     1      -4.644  -0.456   0.643  1.00  0.00           C  
HETATM   14  N2  UNL     1       0.578   0.164  -0.491  1.00  0.00           N  
HETATM   15  C12 UNL     1       1.932   0.401  -0.095  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.858  -0.613  -0.778  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.267  -0.431  -0.419  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.071   0.407  -1.176  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.397   0.606  -0.876  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.993  -0.034   0.213  1.00  0.00           C  
HETATM   21  O2  UNL     1       8.334   0.208   0.463  1.00  0.00           O  
HETATM   22  C18 UNL     1       6.222  -0.859   0.968  1.00  0.00           C  
HETATM   23  O3  UNL     1       6.769  -1.515   2.059  1.00  0.00           O  
HETATM   24  C19 UNL     1       4.879  -1.046   0.646  1.00  0.00           C  
HETATM   25  H1  UNL     1       0.551   2.502  -1.304  1.00  0.00           H  
HETATM   26  H2  UNL     1       0.604   3.041   0.461  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.909   3.111  -0.454  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.205   1.022   1.229  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.380   1.525   0.373  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.950   1.007  -1.302  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.106  -0.614   1.300  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.593  -1.364  -0.289  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.084  -1.525  -2.114  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.428  -1.864  -2.798  1.00  0.00           H  
HETATM   35  H11 UNL     1      -7.276  -1.282  -1.230  1.00  0.00           H  
HETATM   36  H12 UNL     1      -6.953   1.210   2.872  1.00  0.00           H  
HETATM   37  H13 UNL     1      -6.041  -0.296   3.135  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.445  -0.049   1.638  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.529   0.262  -1.536  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.323   1.400  -0.367  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.083   0.260   0.997  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.562  -1.660  -0.488  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.758  -0.447  -1.872  1.00  0.00           H  
HETATM   44  H20 UNL     1       4.636   0.924  -2.037  1.00  0.00           H  
HETATM   45  H21 UNL     1       7.023   1.256  -1.463  1.00  0.00           H  
HETATM   46  H22 UNL     1       8.850  -0.202   1.217  1.00  0.00           H  
HETATM   47  H23 UNL     1       7.723  -1.416   2.332  1.00  0.00           H  
HETATM   48  H24 UNL     1       4.271  -1.708   1.256  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   14   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6    6   13
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   35
CONECT    9   10   13   13
CONECT   10   11   12   12
CONECT   11   36   37
CONECT   13   38
CONECT   14   15   39
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   18   18   24
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   21   22
CONECT   21   46
CONECT   22   23   24   24
CONECT   23   47
CONECT   24   48
END

HMDB0253806
     RDKit          3D
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-
 48 49  0  0  0  0  0  0  0  0999 V2000
    0.0139    2.4896   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    1.0860    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    0.8133   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -0.5787    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -0.7716   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -1.2896   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351   -1.4587   -1.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582   -1.1357   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -0.6247    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0426   -0.2711    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6599    0.2758    2.5201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2568   -0.4598    0.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.4559    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    0.1639   -0.4910 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    0.4009   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.6127   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -0.4306   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708    0.4070   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969    0.6060   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928   -0.0337    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    0.2076    0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -0.8589    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692   -1.5155    2.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788   -1.0457    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    2.5019   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    3.0407    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    3.1115   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054    1.0219    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795    1.5247    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495    1.0074   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -0.6138    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -1.3638   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837   -1.5249   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4283   -1.8643   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2763   -1.2821   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9532    1.2104    2.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405   -0.2959    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -0.0495    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    0.2623   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225    1.3996   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    0.2597    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622   -1.6598   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -0.4474   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    0.9242   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0227    1.2560   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498   -0.2018    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7235   -1.4163    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713   -1.7078    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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
 10 12  2  0
  9 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 13  5  1  0
 24 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(2-((3-(3-Benzenecarboxamide)-1-methylpropyl)amino)ethyl)-1,2-benzenediol	HMDB
4-BCMPEB	HMDB
KM-13	HMDB
KM 13	MeSH

Chemical Formula

C₁₉H₂₄N₂O₃

Average Molecular Weight

328.412

Monoisotopic Molecular Weight

328.178692641

IUPAC Name

3-(3-{[2-(3,4-dihydroxyphenyl)ethyl]amino}butyl)benzamide

Traditional Name

3-(3-{[2-(3,4-dihydroxyphenyl)ethyl]amino}butyl)benzamide

CAS Registry Number

Not Available

SMILES

CC(CCC1=CC=CC(=C1)C(N)=O)NCCC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C19H24N2O3/c1-13(5-6-14-3-2-4-16(11-14)19(20)24)21-10-9-15-7-8-17(22)18(23)12-15/h2-4,7-8,11-13,21-23H,5-6,9-10H2,1H3,(H2,20,24)

InChI Key

BBUNVYREERPUHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catecholamines and derivatives. Catecholamines and derivatives are compounds containing 4-(2-Aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] or a derivative thereof formed by substitution.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Catecholamines and derivatives

Alternative Parents

Substituents

Catecholamine
Benzamide
Benzoic acid or derivatives
Phenethylamine
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Amino acid or derivatives
Primary carboxylic acid amide
Carboxamide group
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.44	ALOGPS
logP	1.95	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	10.55	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	95.58 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	95.49 m³·mol⁻¹	ChemAxon
Polarizability	36.43 Å³	ChemAxon
Number of Rings	2	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]+	182.66	30932474
DeepCCS	[M-H]-	180.302	30932474
DeepCCS	[M-2H]-	214.089	30932474
DeepCCS	[M+Na]+	189.315	30932474
AllCCS	[M+H]+	182.0	32859911
AllCCS	[M+H-H2O]+	178.9	32859911
AllCCS	[M+NH4]+	184.9	32859911
AllCCS	[M+Na]+	185.7	32859911
AllCCS	[M-H]-	182.1	32859911
AllCCS	[M+Na-2H]-	182.4	32859911
AllCCS	[M+HCOO]-	182.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-	CC(CCC1=CC=CC(=C1)C(N)=O)NCCC1=CC(O)=C(O)C=C1	4296.4	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-	CC(CCC1=CC=CC(=C1)C(N)=O)NCCC1=CC(O)=C(O)C=C1	3119.4	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-	CC(CCC1=CC=CC(=C1)C(N)=O)NCCC1=CC(O)=C(O)C=C1	3247.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #1	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C)=C1)NCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3242.9	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #1	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C)=C1)NCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3001.8	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #1	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C)=C1)NCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3323.1	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #2	CC(CCC1=CC=CC(C(N)=O)=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3272.7	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #2	CC(CCC1=CC=CC(C(N)=O)=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2966.8	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #2	CC(CCC1=CC=CC(C(N)=O)=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3640.9	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #3	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)NCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3104.0	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #3	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)NCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3068.4	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #3	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)NCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3445.5	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #4	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C)=C1)N(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3280.6	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #4	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C)=C1)N(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3107.6	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #4	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C)=C1)N(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3551.0	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #5	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)NCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3114.7	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #5	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)NCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3051.1	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #5	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)NCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3399.9	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #6	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	3295.1	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #6	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	3094.8	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #6	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	3511.2	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #7	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	3292.1	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #7	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	3142.6	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TMS,isomer #7	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	3571.2	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TMS,isomer #1	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)NCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3195.4	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TMS,isomer #1	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)NCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3024.3	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TMS,isomer #1	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)NCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3171.1	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TMS,isomer #2	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3344.8	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TMS,isomer #2	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3032.2	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TMS,isomer #2	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3272.6	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TMS,isomer #3	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3278.3	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TMS,isomer #3	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3127.9	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TMS,isomer #3	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3388.4	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TMS,isomer #4	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	3301.1	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TMS,isomer #4	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	3115.6	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TMS,isomer #4	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	3338.1	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,5TMS,isomer #1	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3353.5	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,5TMS,isomer #1	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3065.0	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,5TMS,isomer #1	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3148.9	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #1	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C1)NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3884.7	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #1	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C1)NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3593.5	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #1	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C1)NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3578.9	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #2	CC(CCC1=CC=CC(C(N)=O)=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3954.7	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #2	CC(CCC1=CC=CC(C(N)=O)=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3555.9	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #2	CC(CCC1=CC=CC(C(N)=O)=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3833.0	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #3	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)NCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3808.0	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #3	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)NCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3621.7	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #3	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)NCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3639.4	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #4	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3950.1	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #4	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3680.0	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #4	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3761.3	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #5	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3839.2	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #5	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3610.9	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #5	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3591.0	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #6	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	3979.9	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #6	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	3668.4	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #6	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	3719.1	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #7	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	3988.7	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #7	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	3679.0	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,3TBDMS,isomer #7	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	3712.6	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TBDMS,isomer #1	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4028.2	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TBDMS,isomer #1	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3728.7	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TBDMS,isomer #1	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3469.7	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TBDMS,isomer #2	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4173.0	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TBDMS,isomer #2	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3743.7	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TBDMS,isomer #2	CC(CCC1=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3586.8	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TBDMS,isomer #3	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4150.9	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TBDMS,isomer #3	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3817.2	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TBDMS,isomer #3	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3637.7	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TBDMS,isomer #4	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	4178.4	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TBDMS,isomer #4	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	3817.6	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,4TBDMS,isomer #4	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	3594.5	Standard polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,5TBDMS,isomer #1	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4353.1	Semi standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,5TBDMS,isomer #1	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3870.3	Standard non polar	33892256
Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-,5TBDMS,isomer #1	CC(CCC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3521.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-01si-2911000000-fcd0cd55bc7a4618e92f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-04	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

129582

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146935

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 Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)- (HMDB0253806)

MOL for HMDB0253806 (Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-)

3D MOL for HMDB0253806 (Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-)

3D SDF for HMDB0253806 (Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-)

3D-SDF for HMDB0253806 (Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-)

PDB for HMDB0253806 (Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-)

3D PDB for HMDB0253806 (Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-)

SMILES for HMDB0253806 (Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-)

INCHI for HMDB0253806 (Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-)

Structure for HMDB0253806 (Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-)

3D Structure for HMDB0253806 (Benzamide, 3-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)butyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra