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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:46:31 UTC

Update Date

2021-09-26 22:56:02 UTC

HMDB ID

HMDB0246761

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Carboxamidotryptamine

Description

5-Carboxamidotryptamine, also known as 5-CT, belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine. Based on a literature review a significant number of articles have been published on 5-Carboxamidotryptamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-carboxamidotryptamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Carboxamidotryptamine 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

HMDB0246761
     RDKit          3D
5-Carboxamidotryptamine
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.9711   -0.5011    0.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.7457   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    1.0065    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -0.0428   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -1.1272   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -1.8202   -1.4503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -1.2383   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -1.5207   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566   -0.6744   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436    0.4470    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    1.3142    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653    0.9998    0.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    2.3121    1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.6974    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -0.1289   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -0.9536    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -0.9046    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    0.8378   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071    1.5649    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    0.9535    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    2.0311   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -1.3899   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -2.6998   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -2.3902   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145   -0.8753   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0584    0.1800    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925    1.6147    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    1.5623    0.9392 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  1  0
 14 15  2  0
 15  4  1  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
M  END


  Mrv1652309112101462D          

 15 16  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    4.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246761

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCC1=CNC2=C1C=C(C=C2)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)

> <INCHI_KEY>
WKZLNEWVIAGNAW-UHFFFAOYSA-N

> <FORMULA>
C11H13N3O

> <MOLECULAR_WEIGHT>
203.245

> <EXACT_MASS>
203.105862051

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.950498036401786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-aminoethyl)-1H-indole-5-carboxamide

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.3370777443333334

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.350255272329104

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.532392319243442

> <JCHEM_PKA_STRONGEST_BASIC>
9.705002612250329

> <JCHEM_POLAR_SURFACE_AREA>
84.9

> <JCHEM_REFRACTIVITY>
59.45130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-carboxamidotryptamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246761
     RDKit          3D
5-Carboxamidotryptamine
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.9711   -0.5011    0.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.7457   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    1.0065    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -0.0428   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -1.1272   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -1.8202   -1.4503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -1.2383   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -1.5207   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566   -0.6744   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436    0.4470    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    1.3142    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653    0.9998    0.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    2.3121    1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.6974    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -0.1289   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -0.9536    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -0.9046    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    0.8378   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071    1.5649    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    0.9535    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    2.0311   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -1.3899   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -2.6998   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -2.3902   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145   -0.8753   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0584    0.1800    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925    1.6147    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    1.5623    0.9392 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  1  0
 14 15  2  0
 15  4  1  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  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       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.531   3.613   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       5.198   5.923   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.744   5.553   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.287   6.698   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.189   8.162   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    3                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0246761
HETATM    1  N1  UNL     1       3.971  -0.501   0.455  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.587   0.746  -0.044  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.116   1.007   0.283  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.297  -0.043  -0.335  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.667  -1.127  -1.099  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.569  -1.820  -1.450  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.533  -1.238  -0.947  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.892  -1.521  -0.996  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.757  -0.674  -0.341  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.344   0.447   0.367  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.292   1.314   1.046  1.00  0.00           C  
HETATM   12  N3  UNL     1      -4.665   1.000   0.977  1.00  0.00           N  
HETATM   13  O1  UNL     1      -2.886   2.312   1.671  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.981   0.697   0.395  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.087  -0.129  -0.251  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.799  -0.954   0.092  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.482  -0.905   1.237  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.691   0.838  -1.157  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.207   1.565   0.375  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.030   0.954   1.393  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.834   2.031  -0.001  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.679  -1.390  -1.380  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.509  -2.700  -2.033  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.193  -2.390  -1.547  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.815  -0.875  -0.366  1.00  0.00           H  
HETATM   26  H11 UNL     1      -5.058   0.180   1.464  1.00  0.00           H  
HETATM   27  H12 UNL     1      -5.293   1.615   0.419  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.645   1.562   0.939  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5    5   15
CONECT    5    6   22
CONECT    6    7   23
CONECT    7    8    8   15
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   14
CONECT   11   12   13   13
CONECT   12   26   27
CONECT   14   15   15   28
END

HMDB0246761
     RDKit          3D
5-Carboxamidotryptamine
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.9711   -0.5011    0.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.7457   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    1.0065    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -0.0428   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -1.1272   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -1.8202   -1.4503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -1.2383   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -1.5207   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566   -0.6744   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436    0.4470    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    1.3142    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653    0.9998    0.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    2.3121    1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.6974    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -0.1289   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -0.9536    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -0.9046    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    0.8378   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071    1.5649    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    0.9535    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    2.0311   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -1.3899   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -2.6998   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -2.3902   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145   -0.8753   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0584    0.1800    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925    1.6147    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    1.5623    0.9392 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  1  0
 14 15  2  0
 15  4  1  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Carboxamide tryptamine	ChEBI
5-Carboxyamidotryptamine	ChEBI
5-CT	ChEBI

Chemical Formula

C₁₁H₁₃N₃O

Average Molecular Weight

203.245

Monoisotopic Molecular Weight

203.105862051

IUPAC Name

3-(2-aminoethyl)-1H-indole-5-carboxamide

Traditional Name

5-carboxamidotryptamine

CAS Registry Number

Not Available

SMILES

NCCC1=CNC2=C1C=C(C=C2)C(N)=O

InChI Identifier

InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)

InChI Key

WKZLNEWVIAGNAW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Tryptamines and derivatives

Alternative Parents

Substituents

Tryptamine
3-alkylindole
Indole
2-arylethylamine
Aralkylamine
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Carboximidic acid derivative
Carboximidic acid
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tryptamines (CHEBI:48292 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.3	ALOGPS
logP	0.34	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	14.53	ChemAxon
pKa (Strongest Basic)	9.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	84.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.45 m³·mol⁻¹	ChemAxon
Polarizability	21.95 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]+	146.681	30932474
DeepCCS	[M-H]-	144.323	30932474
DeepCCS	[M-2H]-	178.799	30932474
DeepCCS	[M+Na]+	154.645	30932474
AllCCS	[M+H]+	145.8	32859911
AllCCS	[M+H-H2O]+	141.7	32859911
AllCCS	[M+NH4]+	149.6	32859911
AllCCS	[M+Na]+	150.7	32859911
AllCCS	[M-H]-	147.3	32859911
AllCCS	[M+Na-2H]-	147.5	32859911
AllCCS	[M+HCOO]-	147.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Carboxamidotryptamine	NCCC1=CNC2=C1C=C(C=C2)C(N)=O	3539.7	Standard polar	33892256
5-Carboxamidotryptamine	NCCC1=CNC2=C1C=C(C=C2)C(N)=O	2363.6	Standard non polar	33892256
5-Carboxamidotryptamine	NCCC1=CNC2=C1C=C(C=C2)C(N)=O	2610.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Carboxamidotryptamine,1TMS,isomer #1	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C(N)=O)C=C12	2487.2	Semi standard non polar	33892256
5-Carboxamidotryptamine,1TMS,isomer #1	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C(N)=O)C=C12	2568.4	Standard non polar	33892256
5-Carboxamidotryptamine,1TMS,isomer #1	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C(N)=O)C=C12	3371.8	Standard polar	33892256
5-Carboxamidotryptamine,1TMS,isomer #2	C[Si](C)(C)NC(=O)C1=CC=C2[NH]C=C(CCN)C2=C1	2411.6	Semi standard non polar	33892256
5-Carboxamidotryptamine,1TMS,isomer #2	C[Si](C)(C)NC(=O)C1=CC=C2[NH]C=C(CCN)C2=C1	2513.0	Standard non polar	33892256
5-Carboxamidotryptamine,1TMS,isomer #2	C[Si](C)(C)NC(=O)C1=CC=C2[NH]C=C(CCN)C2=C1	3263.2	Standard polar	33892256
5-Carboxamidotryptamine,1TMS,isomer #3	C[Si](C)(C)N1C=C(CCN)C2=CC(C(N)=O)=CC=C21	2427.3	Semi standard non polar	33892256
5-Carboxamidotryptamine,1TMS,isomer #3	C[Si](C)(C)N1C=C(CCN)C2=CC(C(N)=O)=CC=C21	2446.7	Standard non polar	33892256
5-Carboxamidotryptamine,1TMS,isomer #3	C[Si](C)(C)N1C=C(CCN)C2=CC(C(N)=O)=CC=C21	3572.2	Standard polar	33892256
5-Carboxamidotryptamine,2TMS,isomer #1	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C(=O)N[Si](C)(C)C)C=C12	2515.6	Semi standard non polar	33892256
5-Carboxamidotryptamine,2TMS,isomer #1	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C(=O)N[Si](C)(C)C)C=C12	2760.6	Standard non polar	33892256
5-Carboxamidotryptamine,2TMS,isomer #1	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C(=O)N[Si](C)(C)C)C=C12	2940.6	Standard polar	33892256
5-Carboxamidotryptamine,2TMS,isomer #2	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C(N)=O)C=C12)[Si](C)(C)C	2681.5	Semi standard non polar	33892256
5-Carboxamidotryptamine,2TMS,isomer #2	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C(N)=O)C=C12)[Si](C)(C)C	2660.7	Standard non polar	33892256
5-Carboxamidotryptamine,2TMS,isomer #2	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C(N)=O)C=C12)[Si](C)(C)C	3264.1	Standard polar	33892256
5-Carboxamidotryptamine,2TMS,isomer #3	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C(N)=O)C=C12	2528.0	Semi standard non polar	33892256
5-Carboxamidotryptamine,2TMS,isomer #3	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C(N)=O)C=C12	2617.2	Standard non polar	33892256
5-Carboxamidotryptamine,2TMS,isomer #3	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C(N)=O)C=C12	3086.6	Standard polar	33892256
5-Carboxamidotryptamine,2TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=C2[NH]C=C(CCN)C2=C1)[Si](C)(C)C	2460.7	Semi standard non polar	33892256
5-Carboxamidotryptamine,2TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=C2[NH]C=C(CCN)C2=C1)[Si](C)(C)C	2555.8	Standard non polar	33892256
5-Carboxamidotryptamine,2TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=C2[NH]C=C(CCN)C2=C1)[Si](C)(C)C	3041.3	Standard polar	33892256
5-Carboxamidotryptamine,2TMS,isomer #5	C[Si](C)(C)NC(=O)C1=CC=C2C(=C1)C(CCN)=CN2[Si](C)(C)C	2459.2	Semi standard non polar	33892256
5-Carboxamidotryptamine,2TMS,isomer #5	C[Si](C)(C)NC(=O)C1=CC=C2C(=C1)C(CCN)=CN2[Si](C)(C)C	2622.1	Standard non polar	33892256
5-Carboxamidotryptamine,2TMS,isomer #5	C[Si](C)(C)NC(=O)C1=CC=C2C(=C1)C(CCN)=CN2[Si](C)(C)C	2946.7	Standard polar	33892256
5-Carboxamidotryptamine,3TMS,isomer #1	C[Si](C)(C)NC(=O)C1=CC=C2[NH]C=C(CCN([Si](C)(C)C)[Si](C)(C)C)C2=C1	2725.4	Semi standard non polar	33892256
5-Carboxamidotryptamine,3TMS,isomer #1	C[Si](C)(C)NC(=O)C1=CC=C2[NH]C=C(CCN([Si](C)(C)C)[Si](C)(C)C)C2=C1	2827.1	Standard non polar	33892256
5-Carboxamidotryptamine,3TMS,isomer #1	C[Si](C)(C)NC(=O)C1=CC=C2[NH]C=C(CCN([Si](C)(C)C)[Si](C)(C)C)C2=C1	2823.2	Standard polar	33892256
5-Carboxamidotryptamine,3TMS,isomer #2	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C(=O)N[Si](C)(C)C)C=C12	2565.3	Semi standard non polar	33892256
5-Carboxamidotryptamine,3TMS,isomer #2	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C(=O)N[Si](C)(C)C)C=C12	2737.3	Standard non polar	33892256
5-Carboxamidotryptamine,3TMS,isomer #2	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C(=O)N[Si](C)(C)C)C=C12	2735.1	Standard polar	33892256
5-Carboxamidotryptamine,3TMS,isomer #3	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12	2495.7	Semi standard non polar	33892256
5-Carboxamidotryptamine,3TMS,isomer #3	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12	2773.8	Standard non polar	33892256
5-Carboxamidotryptamine,3TMS,isomer #3	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12	2752.0	Standard polar	33892256
5-Carboxamidotryptamine,3TMS,isomer #4	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=C(C(N)=O)C=C12)[Si](C)(C)C	2710.6	Semi standard non polar	33892256
5-Carboxamidotryptamine,3TMS,isomer #4	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=C(C(N)=O)C=C12)[Si](C)(C)C	2771.1	Standard non polar	33892256
5-Carboxamidotryptamine,3TMS,isomer #4	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=C(C(N)=O)C=C12)[Si](C)(C)C	3010.7	Standard polar	33892256
5-Carboxamidotryptamine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)C(CCN)=CN2[Si](C)(C)C)[Si](C)(C)C	2504.1	Semi standard non polar	33892256
5-Carboxamidotryptamine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)C(CCN)=CN2[Si](C)(C)C)[Si](C)(C)C	2628.9	Standard non polar	33892256
5-Carboxamidotryptamine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)C(CCN)=CN2[Si](C)(C)C)[Si](C)(C)C	2771.4	Standard polar	33892256
5-Carboxamidotryptamine,4TMS,isomer #1	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12)[Si](C)(C)C	2725.0	Semi standard non polar	33892256
5-Carboxamidotryptamine,4TMS,isomer #1	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12)[Si](C)(C)C	2861.6	Standard non polar	33892256
5-Carboxamidotryptamine,4TMS,isomer #1	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12)[Si](C)(C)C	2674.9	Standard polar	33892256
5-Carboxamidotryptamine,4TMS,isomer #2	C[Si](C)(C)NC(=O)C1=CC=C2C(=C1)C(CCN([Si](C)(C)C)[Si](C)(C)C)=CN2[Si](C)(C)C	2771.8	Semi standard non polar	33892256
5-Carboxamidotryptamine,4TMS,isomer #2	C[Si](C)(C)NC(=O)C1=CC=C2C(=C1)C(CCN([Si](C)(C)C)[Si](C)(C)C)=CN2[Si](C)(C)C	2856.4	Standard non polar	33892256
5-Carboxamidotryptamine,4TMS,isomer #2	C[Si](C)(C)NC(=O)C1=CC=C2C(=C1)C(CCN([Si](C)(C)C)[Si](C)(C)C)=CN2[Si](C)(C)C	2685.4	Standard polar	33892256
5-Carboxamidotryptamine,4TMS,isomer #3	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12	2570.7	Semi standard non polar	33892256
5-Carboxamidotryptamine,4TMS,isomer #3	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12	2741.8	Standard non polar	33892256
5-Carboxamidotryptamine,4TMS,isomer #3	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12	2622.1	Standard polar	33892256
5-Carboxamidotryptamine,5TMS,isomer #1	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12)[Si](C)(C)C	2818.9	Semi standard non polar	33892256
5-Carboxamidotryptamine,5TMS,isomer #1	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12)[Si](C)(C)C	2872.1	Standard non polar	33892256
5-Carboxamidotryptamine,5TMS,isomer #1	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12)[Si](C)(C)C	2582.8	Standard polar	33892256
5-Carboxamidotryptamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C(N)=O)C=C12	2772.1	Semi standard non polar	33892256
5-Carboxamidotryptamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C(N)=O)C=C12	2728.2	Standard non polar	33892256
5-Carboxamidotryptamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C(N)=O)C=C12	3388.9	Standard polar	33892256
5-Carboxamidotryptamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2[NH]C=C(CCN)C2=C1	2661.0	Semi standard non polar	33892256
5-Carboxamidotryptamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2[NH]C=C(CCN)C2=C1	2711.1	Standard non polar	33892256
5-Carboxamidotryptamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2[NH]C=C(CCN)C2=C1	3281.9	Standard polar	33892256
5-Carboxamidotryptamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CCN)C2=CC(C(N)=O)=CC=C21	2693.1	Semi standard non polar	33892256
5-Carboxamidotryptamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CCN)C2=CC(C(N)=O)=CC=C21	2603.4	Standard non polar	33892256
5-Carboxamidotryptamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CCN)C2=CC(C(N)=O)=CC=C21	3587.5	Standard polar	33892256
5-Carboxamidotryptamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C12	3045.7	Semi standard non polar	33892256
5-Carboxamidotryptamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C12	3106.5	Standard non polar	33892256
5-Carboxamidotryptamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C12	3032.6	Standard polar	33892256
5-Carboxamidotryptamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C(N)=O)C=C12)[Si](C)(C)C(C)(C)C	3130.6	Semi standard non polar	33892256
5-Carboxamidotryptamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C(N)=O)C=C12)[Si](C)(C)C(C)(C)C	3045.5	Standard non polar	33892256
5-Carboxamidotryptamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C(N)=O)C=C12)[Si](C)(C)C(C)(C)C	3240.8	Standard polar	33892256
5-Carboxamidotryptamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(N)=O)C=C12	3033.7	Semi standard non polar	33892256
5-Carboxamidotryptamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(N)=O)C=C12	2981.9	Standard non polar	33892256
5-Carboxamidotryptamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(N)=O)C=C12	3143.2	Standard polar	33892256
5-Carboxamidotryptamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C2[NH]C=C(CCN)C2=C1)[Si](C)(C)C(C)(C)C	2938.8	Semi standard non polar	33892256
5-Carboxamidotryptamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C2[NH]C=C(CCN)C2=C1)[Si](C)(C)C(C)(C)C	2954.6	Standard non polar	33892256
5-Carboxamidotryptamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C2[NH]C=C(CCN)C2=C1)[Si](C)(C)C(C)(C)C	3038.0	Standard polar	33892256
5-Carboxamidotryptamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2C(=C1)C(CCN)=CN2[Si](C)(C)C(C)(C)C	2965.7	Semi standard non polar	33892256
5-Carboxamidotryptamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2C(=C1)C(CCN)=CN2[Si](C)(C)C(C)(C)C	2994.5	Standard non polar	33892256
5-Carboxamidotryptamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2C(=C1)C(CCN)=CN2[Si](C)(C)C(C)(C)C	3011.7	Standard polar	33892256
5-Carboxamidotryptamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2[NH]C=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1	3396.5	Semi standard non polar	33892256
5-Carboxamidotryptamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2[NH]C=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1	3396.9	Standard non polar	33892256
5-Carboxamidotryptamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2[NH]C=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1	3032.4	Standard polar	33892256
5-Carboxamidotryptamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C12	3267.3	Semi standard non polar	33892256
5-Carboxamidotryptamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C12	3281.9	Standard non polar	33892256
5-Carboxamidotryptamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C12	2982.6	Standard polar	33892256
5-Carboxamidotryptamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	3266.9	Semi standard non polar	33892256
5-Carboxamidotryptamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	3323.7	Standard non polar	33892256
5-Carboxamidotryptamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	2981.3	Standard polar	33892256
5-Carboxamidotryptamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(N)=O)C=C12)[Si](C)(C)C(C)(C)C	3355.8	Semi standard non polar	33892256
5-Carboxamidotryptamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(N)=O)C=C12)[Si](C)(C)C(C)(C)C	3297.5	Standard non polar	33892256
5-Carboxamidotryptamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(N)=O)C=C12)[Si](C)(C)C(C)(C)C	3134.2	Standard polar	33892256
5-Carboxamidotryptamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)C(CCN)=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3195.6	Semi standard non polar	33892256
5-Carboxamidotryptamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)C(CCN)=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3167.0	Standard non polar	33892256
5-Carboxamidotryptamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)C(CCN)=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2955.5	Standard polar	33892256
5-Carboxamidotryptamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	3632.5	Semi standard non polar	33892256
5-Carboxamidotryptamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	3597.6	Standard non polar	33892256
5-Carboxamidotryptamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	2999.5	Standard polar	33892256
5-Carboxamidotryptamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2C(=C1)C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	3603.7	Semi standard non polar	33892256
5-Carboxamidotryptamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2C(=C1)C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	3539.6	Standard non polar	33892256
5-Carboxamidotryptamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2C(=C1)C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	3026.0	Standard polar	33892256
5-Carboxamidotryptamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	3461.5	Semi standard non polar	33892256
5-Carboxamidotryptamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	3455.0	Standard non polar	33892256
5-Carboxamidotryptamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	2969.1	Standard polar	33892256
5-Carboxamidotryptamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	3828.6	Semi standard non polar	33892256
5-Carboxamidotryptamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	3696.3	Standard non polar	33892256
5-Carboxamidotryptamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	2998.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Carboxamidotryptamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9710000000-ab8719e10234dbd8608c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Carboxamidotryptamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxamidotryptamine 10V, Positive-QTOF	splash10-0udr-0790000000-fe112bdafd0eb6381577	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxamidotryptamine 20V, Positive-QTOF	splash10-007c-0900000000-9cef27fc819df3c54bda	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxamidotryptamine 40V, Positive-QTOF	splash10-0006-0900000000-943991484080142b9c66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxamidotryptamine 10V, Negative-QTOF	splash10-0udi-0390000000-1641a5768c921db336cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxamidotryptamine 20V, Negative-QTOF	splash10-052f-1910000000-ceb59d92f699eb7e6ad2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxamidotryptamine 40V, Negative-QTOF	splash10-0006-5900000000-c5c886c2c46bd4a8344a	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

1743

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

5-Carboxamidotryptamine

METLIN ID

Not Available

PubChem Compound

1809

PDB ID

Not Available

ChEBI ID

48292

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 5-Carboxamidotryptamine (HMDB0246761)

MOL for HMDB0246761 (5-Carboxamidotryptamine)

3D MOL for HMDB0246761 (5-Carboxamidotryptamine)

3D SDF for HMDB0246761 (5-Carboxamidotryptamine)

3D-SDF for HMDB0246761 (5-Carboxamidotryptamine)

PDB for HMDB0246761 (5-Carboxamidotryptamine)

3D PDB for HMDB0246761 (5-Carboxamidotryptamine)

SMILES for HMDB0246761 (5-Carboxamidotryptamine)

INCHI for HMDB0246761 (5-Carboxamidotryptamine)

Structure for HMDB0246761 (5-Carboxamidotryptamine)

3D Structure for HMDB0246761 (5-Carboxamidotryptamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra