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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:36:48 UTC

Update Date

2021-09-26 23:09:35 UTC

HMDB ID

HMDB0255077

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Acetyltryptamine

Description

N-acetyltryptamine belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. A tryptamine compound having an acetyl substituent attached to the side-chain amino function. N-acetyltryptamine is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N-acetyltryptamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Acetyltryptamine 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

HMDB0255077
     RDKit          3D
N-Acetyltryptamine
 29 30  0  0  0  0  0  0  0  0999 V2000
    5.1065    0.5459   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -0.0136   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.8371   -1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    0.3441    0.6837 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -0.2053    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    0.1510   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -0.4297   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -1.5270   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -1.7041   -1.2624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -0.7480   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209   -0.5039    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232    0.5535    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    1.3503    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    1.0954    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    0.0359   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    1.4562    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   -0.2222    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731    0.8360   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    1.0274    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    0.1044    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -1.3316    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -0.1761   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985    1.2491   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -2.1269   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -2.4540   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453   -1.1508   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    0.7702    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    2.2070    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    1.7040    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  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
 15  7  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END


  Mrv1533004171508132D          

 15 16  0  0  0  0            999 V2000
    2.7791   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2446    0.5824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6571   -0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641   -0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1670   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600   -1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051   -0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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
  7 15  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255077

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NCCC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15)

> <INCHI_KEY>
NVUGEQAEQJTCIX-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O

> <MOLECULAR_WEIGHT>
202.257

> <EXACT_MASS>
202.110613079

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.6406027464706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(1H-indol-3-yl)ethyl]acetamide

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.3052840529999994

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.710799165041866

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.897048680692887

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5688554049203147

> <JCHEM_POLAR_SURFACE_AREA>
44.89

> <JCHEM_REFRACTIVITY>
59.816700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyltryptamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255077
     RDKit          3D
N-Acetyltryptamine
 29 30  0  0  0  0  0  0  0  0999 V2000
    5.1065    0.5459   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -0.0136   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.8371   -1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    0.3441    0.6837 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -0.2053    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    0.1510   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -0.4297   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -1.5270   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -1.7041   -1.2624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -0.7480   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209   -0.5039    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232    0.5535    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    1.3503    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    1.0954    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    0.0359   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    1.4562    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   -0.2222    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731    0.8360   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    1.0274    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    0.1044    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -1.3316    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -0.1761   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985    1.2491   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -2.1269   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -2.4540   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453   -1.1508   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    0.7702    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    2.2070    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    1.7040    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  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
 15  7  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       5.188  -1.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.521  -0.765   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.521   0.775   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       7.855  -1.535   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       9.189  -0.765   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.522  -1.535   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.856  -0.765   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.017   0.767   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      13.523   1.087   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      14.293  -0.246   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.800  -0.567   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.276  -2.031   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.245  -3.176   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.739  -2.856   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.263  -1.391   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    7   10                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0255077
HETATM    1  C1  UNL     1       5.107   0.546  -0.162  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.729  -0.014  -0.232  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.463  -0.837  -1.146  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.721   0.344   0.684  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.396  -0.205   0.596  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.743   0.151  -0.690  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.649  -0.430  -0.759  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.072  -1.527  -1.477  1.00  0.00           C  
HETATM    9  N2  UNL     1      -2.386  -1.704  -1.262  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.858  -0.748  -0.413  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.121  -0.504   0.107  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.323   0.553   0.961  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.246   1.350   1.278  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.998   1.095   0.754  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.772   0.036  -0.108  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.121   1.456   0.451  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.840  -0.222   0.199  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.373   0.836  -1.199  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.968   1.027   1.434  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.747   0.104   1.442  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.465  -1.332   0.693  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.317  -0.176  -1.551  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.598   1.249  -0.797  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.448  -2.127  -2.098  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.986  -2.454  -1.671  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.945  -1.151  -0.165  1.00  0.00           H  
HETATM   27  H12 UNL     1      -5.315   0.770   1.388  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.340   2.207   1.952  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.127   1.704   0.983  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    8   15
CONECT    8    9   24
CONECT    9   10   25
CONECT   10   11   11   15
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14   28
CONECT   14   15   15   29
END

HMDB0255077
     RDKit          3D
N-Acetyltryptamine
 29 30  0  0  0  0  0  0  0  0999 V2000
    5.1065    0.5459   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -0.0136   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.8371   -1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    0.3441    0.6837 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -0.2053    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    0.1510   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -0.4297   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -1.5270   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -1.7041   -1.2624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -0.7480   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209   -0.5039    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232    0.5535    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    1.3503    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    1.0954    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    0.0359   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    1.4562    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   -0.2222    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731    0.8360   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    1.0274    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    0.1044    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -1.3316    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -0.1761   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985    1.2491   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -2.1269   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -2.4540   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453   -1.1508   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    0.7702    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    2.2070    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    1.7040    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  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
 15  7  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Acetyltryptamine monohydrochloride	MeSH

Chemical Formula

C₁₂H₁₄N₂O

Average Molecular Weight

202.257

Monoisotopic Molecular Weight

202.110613079

IUPAC Name

N-[2-(1H-indol-3-yl)ethyl]acetamide

Traditional Name

N-acetyltryptamine

CAS Registry Number

Not Available

SMILES

CC(=O)NCCC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15)

InChI Key

NVUGEQAEQJTCIX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acetamides (CHEBI:55515 )

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	1.6	ALOGPS
logP	1.31	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	15.9	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	44.89 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.82 m³·mol⁻¹	ChemAxon
Polarizability	22.64 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-2H]-	175.321	30932474
DeepCCS	[M+Na]+	150.859	30932474
AllCCS	[M+H]+	147.0	32859911
AllCCS	[M+H-H2O]+	143.1	32859911
AllCCS	[M+NH4]+	150.6	32859911
AllCCS	[M+Na]+	151.6	32859911
AllCCS	[M-H]-	148.7	32859911
AllCCS	[M+Na-2H]-	149.0	32859911
AllCCS	[M+HCOO]-	149.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.4722 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.18 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1658.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	344.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	134.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	186.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	199.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	376.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	365.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	76.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	898.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	392.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1232.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	326.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	299.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	331.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	169.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	38.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyltryptamine	CC(=O)NCCC1=CNC2=CC=CC=C12	3325.4	Standard polar	33892256
N-Acetyltryptamine	CC(=O)NCCC1=CNC2=CC=CC=C12	2236.3	Standard non polar	33892256
N-Acetyltryptamine	CC(=O)NCCC1=CNC2=CC=CC=C12	2206.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyltryptamine,1TMS,isomer #1	CC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2197.1	Semi standard non polar	33892256
N-Acetyltryptamine,1TMS,isomer #1	CC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2223.6	Standard non polar	33892256
N-Acetyltryptamine,1TMS,isomer #1	CC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2634.9	Standard polar	33892256
N-Acetyltryptamine,1TMS,isomer #2	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	2180.6	Semi standard non polar	33892256
N-Acetyltryptamine,1TMS,isomer #2	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	2121.3	Standard non polar	33892256
N-Acetyltryptamine,1TMS,isomer #2	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	2581.7	Standard polar	33892256
N-Acetyltryptamine,2TMS,isomer #1	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2181.2	Semi standard non polar	33892256
N-Acetyltryptamine,2TMS,isomer #1	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2297.0	Standard non polar	33892256
N-Acetyltryptamine,2TMS,isomer #1	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2374.6	Standard polar	33892256
N-Acetyltryptamine,1TBDMS,isomer #1	CC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2406.2	Semi standard non polar	33892256
N-Acetyltryptamine,1TBDMS,isomer #1	CC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2429.8	Standard non polar	33892256
N-Acetyltryptamine,1TBDMS,isomer #1	CC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2712.2	Standard polar	33892256
N-Acetyltryptamine,1TBDMS,isomer #2	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2410.3	Semi standard non polar	33892256
N-Acetyltryptamine,1TBDMS,isomer #2	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2326.2	Standard non polar	33892256
N-Acetyltryptamine,1TBDMS,isomer #2	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2667.7	Standard polar	33892256
N-Acetyltryptamine,2TBDMS,isomer #1	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2589.0	Semi standard non polar	33892256
N-Acetyltryptamine,2TBDMS,isomer #1	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2709.3	Standard non polar	33892256
N-Acetyltryptamine,2TBDMS,isomer #1	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2584.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyltryptamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9700000000-3d43069352fcc86861b1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyltryptamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70547

PDB ID

Not Available

ChEBI ID

55515

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 N-Acetyltryptamine (HMDB0255077)

MOL for HMDB0255077 (N-Acetyltryptamine)

3D MOL for HMDB0255077 (N-Acetyltryptamine)

3D SDF for HMDB0255077 (N-Acetyltryptamine)

3D-SDF for HMDB0255077 (N-Acetyltryptamine)

PDB for HMDB0255077 (N-Acetyltryptamine)

3D PDB for HMDB0255077 (N-Acetyltryptamine)

SMILES for HMDB0255077 (N-Acetyltryptamine)

INCHI for HMDB0255077 (N-Acetyltryptamine)

Structure for HMDB0255077 (N-Acetyltryptamine)

3D Structure for HMDB0255077 (N-Acetyltryptamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra