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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:12:25 UTC

Update Date

2022-03-07 02:57:03 UTC

HMDB ID

HMDB0041518

Secondary Accession Numbers

HMDB41518

Metabolite Identification

Common Name

Nb-p-Coumaroyltryptamine

Description

Nb-p-Coumaroyltryptamine belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Nb-p-Coumaroyltryptamine has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and fats and oils. This could make NB-p-coumaroyltryptamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Nb-p-Coumaroyltryptamine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0041518
     RDKit          3D
Nb-p-Coumaroyltryptamine
 41 43  0  0  0  0  0  0  0  0999 V2000
    0.7222    0.0565   -1.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874   -0.1629   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614   -0.0991   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    0.1889   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648    0.2643   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132    0.0462    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5552    0.1323    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133    0.4473    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640    0.5417    0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0788    0.6703   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479    0.5844   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -0.4752    0.3179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -0.5476   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -0.8965    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585   -0.9726    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047   -2.1177    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7365   -1.7243   -0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976   -0.3791   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8509    0.4759   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6001    1.8238   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3687    2.3257    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    1.4800    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    0.1258    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -0.2926    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997    0.3772   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944   -0.2021    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8814   -0.0449    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4755   -0.2787    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8222    0.9184   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979    0.7585   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -0.6605    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430    0.4275   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -1.3019   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -0.2085    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -1.9079    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -3.1174    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4979   -2.4174   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    0.0442   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3894    2.5194   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645    3.3887    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746    1.8172    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 11  5  1  0
 23 15  1  0
 23 18  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
M  END


  Mrv0541 02241208312D          

 23 25  0  0  0  0            999 V2000
   -0.6287   -0.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    1.3747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948   -0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4027    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4027    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -1.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167   -0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167    0.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    0.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041518

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(\C=C\C(=O)NCCC2=CNC3=C2C=CC=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O2/c22-16-8-5-14(6-9-16)7-10-19(23)20-12-11-15-13-21-18-4-2-1-3-17(15)18/h1-10,13,21-22H,11-12H2,(H,20,23)/b10-7+

> <INCHI_KEY>
CDMGLLBADMBULG-JXMROGBWSA-N

> <FORMULA>
C19H18N2O2

> <MOLECULAR_WEIGHT>
306.3584

> <EXACT_MASS>
306.13682783

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.30877896913208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.3611507056666663

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.843435423380136

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.420065654233886

> <JCHEM_PKA_STRONGEST_BASIC>
1.2106780103307142

> <JCHEM_POLAR_SURFACE_AREA>
65.12

> <JCHEM_REFRACTIVITY>
92.21380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041518
     RDKit          3D
Nb-p-Coumaroyltryptamine
 41 43  0  0  0  0  0  0  0  0999 V2000
    0.7222    0.0565   -1.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874   -0.1629   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614   -0.0991   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    0.1889   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648    0.2643   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132    0.0462    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5552    0.1323    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133    0.4473    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640    0.5417    0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0788    0.6703   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479    0.5844   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -0.4752    0.3179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -0.5476   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -0.8965    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585   -0.9726    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047   -2.1177    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7365   -1.7243   -0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976   -0.3791   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8509    0.4759   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6001    1.8238   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3687    2.3257    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    1.4800    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    0.1258    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -0.2926    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997    0.3772   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944   -0.2021    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8814   -0.0449    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4755   -0.2787    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8222    0.9184   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979    0.7585   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -0.6605    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430    0.4275   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -1.3019   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -0.2085    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -1.9079    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -3.1174    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4979   -2.4174   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    0.0442   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3894    2.5194   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645    3.3887    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746    1.8172    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 11  5  1  0
 23 15  1  0
 23 18  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -1.174  -0.661   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.199  -1.687   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.670  -1.393   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.107   0.075   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.231   1.247   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.107   2.566   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.724   0.514   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.897  -0.219   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.218   0.514   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.218   2.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.897   2.859   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.724   2.132   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.148  -2.859   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.148  -1.393   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.467  -0.661   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.791  -1.455   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.138  -0.707   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.447  -1.525   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.807  -0.802   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.858   0.738   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.550   1.553   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.138   0.828   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.218   1.463   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5   12                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    6    7   11                                                  
CONECT   13   14                                                            
CONECT   14    1   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   17   21                                                       
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0041518
HETATM    1  O1  UNL     1       0.722   0.056  -1.787  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.987  -0.163  -0.591  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.361  -0.099  -0.121  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.374   0.189  -0.917  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.765   0.264  -0.492  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.213   0.046   0.783  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.555   0.132   1.132  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.513   0.447   0.192  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.864   0.542   0.506  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.079   0.670  -1.096  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.748   0.584  -1.441  1.00  0.00           C  
HETATM   12  N1  UNL     1      -0.041  -0.475   0.318  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.425  -0.548  -0.119  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.344  -0.896   1.032  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.758  -0.973   0.590  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.505  -2.118   0.376  1.00  0.00           C  
HETATM   17  N2  UNL     1      -5.736  -1.724  -0.013  1.00  0.00           N  
HETATM   18  C14 UNL     1      -5.798  -0.379  -0.054  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.851   0.476  -0.395  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.600   1.824  -0.338  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.369   2.326   0.037  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.346   1.480   0.368  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.571   0.126   0.319  1.00  0.00           C  
HETATM   24  H1  UNL     1       2.602  -0.293   0.932  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.100   0.377  -1.966  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.494  -0.202   1.544  1.00  0.00           H  
HETATM   27  H4  UNL     1       6.881  -0.045   2.147  1.00  0.00           H  
HETATM   28  H5  UNL     1       9.475  -0.279   0.442  1.00  0.00           H  
HETATM   29  H6  UNL     1       7.822   0.918  -1.843  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.398   0.758  -2.456  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.161  -0.660   1.319  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.743   0.427  -0.515  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.476  -1.302  -0.918  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.204  -0.209   1.880  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.021  -1.908   1.397  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.112  -3.117   0.514  1.00  0.00           H  
HETATM   37  H14 UNL     1      -6.498  -2.417  -0.239  1.00  0.00           H  
HETATM   38  H15 UNL     1      -7.789   0.044  -0.681  1.00  0.00           H  
HETATM   39  H16 UNL     1      -7.389   2.519  -0.595  1.00  0.00           H  
HETATM   40  H17 UNL     1      -5.165   3.389   0.083  1.00  0.00           H  
HETATM   41  H18 UNL     1      -3.375   1.817   0.665  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   24
CONECT    4    5   25
CONECT    5    6    6   11
CONECT    6    7   26
CONECT    7    8    8   27
CONECT    8    9   10
CONECT    9   28
CONECT   10   11   11   29
CONECT   11   30
CONECT   12   13   31
CONECT   13   14   32   33
CONECT   14   15   34   35
CONECT   15   16   16   23
CONECT   16   17   36
CONECT   17   18   37
CONECT   18   19   19   23
CONECT   19   20   38
CONECT   20   21   21   39
CONECT   21   22   40
CONECT   22   23   23   41
END

HMDB0041518
     RDKit          3D
Nb-p-Coumaroyltryptamine
 41 43  0  0  0  0  0  0  0  0999 V2000
    0.7222    0.0565   -1.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874   -0.1629   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614   -0.0991   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    0.1889   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648    0.2643   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132    0.0462    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5552    0.1323    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133    0.4473    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640    0.5417    0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0788    0.6703   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479    0.5844   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -0.4752    0.3179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -0.5476   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -0.8965    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585   -0.9726    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047   -2.1177    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7365   -1.7243   -0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976   -0.3791   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8509    0.4759   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6001    1.8238   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3687    2.3257    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    1.4800    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    0.1258    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -0.2926    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997    0.3772   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944   -0.2021    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8814   -0.0449    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4755   -0.2787    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8222    0.9184   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979    0.7585   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -0.6605    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430    0.4275   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -1.3019   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -0.2085    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -1.9079    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -3.1174    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4979   -2.4174   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    0.0442   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3894    2.5194   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645    3.3887    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746    1.8172    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 11  5  1  0
 23 15  1  0
 23 18  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-3-(4-Hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enimidate	HMDB

Chemical Formula

C₁₉H₁₈N₂O₂

Average Molecular Weight

306.3584

Monoisotopic Molecular Weight

306.13682783

IUPAC Name

(2E)-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

Traditional Name

(2E)-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

CAS Registry Number

53905-12-7

SMILES

OC1=CC=C(\C=C\C(=O)NCCC2=CNC3=C2C=CC=C3)C=C1

InChI Identifier

InChI=1S/C19H18N2O2/c22-16-8-5-14(6-9-16)7-10-19(23)20-12-11-15-13-21-18-4-2-1-3-17(15)18/h1-10,13,21-22H,11-12H2,(H,20,23)/b10-7+

InChI Key

CDMGLLBADMBULG-JXMROGBWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Coumaric acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041518)

Cellular substructure

Membrane (HMDB: HMDB0041518)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041518)

Source

Exogenous

Food

Food (HMDB: HMDB0041518)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0041518)
Poaceae (HMDB: HMDB0041518)

Not Available

Nutrient (HMDB: HMDB0041518)

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
Water Solubility	0.0029 g/L	ALOGPS
logP	3.28	ALOGPS
logP	3.36	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.42	ChemAxon
pKa (Strongest Basic)	1.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	65.12 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.21 m³·mol⁻¹	ChemAxon
Polarizability	34.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	174.092	30932474
DeepCCS	[M-H]-	171.734	30932474
DeepCCS	[M-2H]-	205.453	30932474
DeepCCS	[M+Na]+	180.679	30932474
AllCCS	[M+H]+	175.1	32859911
AllCCS	[M+H-H2O]+	171.7	32859911
AllCCS	[M+NH4]+	178.2	32859911
AllCCS	[M+Na]+	179.0	32859911
AllCCS	[M-H]-	178.0	32859911
AllCCS	[M+Na-2H]-	177.4	32859911
AllCCS	[M+HCOO]-	176.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nb-p-Coumaroyltryptamine	OC1=CC=C(\C=C\C(=O)NCCC2=CNC3=C2C=CC=C3)C=C1	4601.2	Standard polar	33892256
Nb-p-Coumaroyltryptamine	OC1=CC=C(\C=C\C(=O)NCCC2=CNC3=C2C=CC=C3)C=C1	3021.0	Standard non polar	33892256
Nb-p-Coumaroyltryptamine	OC1=CC=C(\C=C\C(=O)NCCC2=CNC3=C2C=CC=C3)C=C1	3635.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nb-p-Coumaroyltryptamine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=CC=C23)C=C1	3431.8	Semi standard non polar	33892256
Nb-p-Coumaroyltryptamine,1TMS,isomer #2	C[Si](C)(C)N(CCC1=C[NH]C2=CC=CC=C12)C(=O)/C=C/C1=CC=C(O)C=C1	3482.3	Semi standard non polar	33892256
Nb-p-Coumaroyltryptamine,1TMS,isomer #3	C[Si](C)(C)N1C=C(CCNC(=O)/C=C/C2=CC=C(O)C=C2)C2=CC=CC=C21	3537.9	Semi standard non polar	33892256
Nb-p-Coumaroyltryptamine,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCC2=C[NH]C3=CC=CC=C23)[Si](C)(C)C)C=C1	3417.1	Semi standard non polar	33892256
Nb-p-Coumaroyltryptamine,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCC2=C[NH]C3=CC=CC=C23)[Si](C)(C)C)C=C1	3372.5	Standard non polar	33892256
Nb-p-Coumaroyltryptamine,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=CC=C23)C=C1	3473.2	Semi standard non polar	33892256
Nb-p-Coumaroyltryptamine,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=CC=C23)C=C1	3360.1	Standard non polar	33892256
Nb-p-Coumaroyltryptamine,2TMS,isomer #3	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)/C=C/C1=CC=C(O)C=C1	3552.7	Semi standard non polar	33892256
Nb-p-Coumaroyltryptamine,2TMS,isomer #3	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)/C=C/C1=CC=C(O)C=C1	3411.8	Standard non polar	33892256
Nb-p-Coumaroyltryptamine,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=CC=C23)[Si](C)(C)C)C=C1	3424.1	Semi standard non polar	33892256
Nb-p-Coumaroyltryptamine,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=CC=C23)[Si](C)(C)C)C=C1	3315.8	Standard non polar	33892256
Nb-p-Coumaroyltryptamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=C[NH]C3=CC=CC=C23)C=C1	3714.5	Semi standard non polar	33892256
Nb-p-Coumaroyltryptamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=CC=C12)C(=O)/C=C/C1=CC=C(O)C=C1	3711.9	Semi standard non polar	33892256
Nb-p-Coumaroyltryptamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CCNC(=O)/C=C/C2=CC=C(O)C=C2)C2=CC=CC=C21	3776.2	Semi standard non polar	33892256
Nb-p-Coumaroyltryptamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCC2=C[NH]C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1	3902.5	Semi standard non polar	33892256
Nb-p-Coumaroyltryptamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCC2=C[NH]C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1	3758.3	Standard non polar	33892256
Nb-p-Coumaroyltryptamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C=C1	3943.6	Semi standard non polar	33892256
Nb-p-Coumaroyltryptamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C=C1	3759.9	Standard non polar	33892256
Nb-p-Coumaroyltryptamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)/C=C/C1=CC=C(O)C=C1	3980.1	Semi standard non polar	33892256
Nb-p-Coumaroyltryptamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)/C=C/C1=CC=C(O)C=C1	3784.4	Standard non polar	33892256
Nb-p-Coumaroyltryptamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1	4072.3	Semi standard non polar	33892256
Nb-p-Coumaroyltryptamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1	3867.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nb-p-Coumaroyltryptamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00nb-0910000000-26ca518c335425453951	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nb-p-Coumaroyltryptamine GC-MS (1 TMS) - 70eV, Positive	splash10-02mm-4944000000-2c3f28ba386d98a5174f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nb-p-Coumaroyltryptamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nb-p-Coumaroyltryptamine 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 - Nb-p-Coumaroyltryptamine 10V, Positive-QTOF	splash10-0a4i-0906000000-dd2a10a418fdb40e9340	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-p-Coumaroyltryptamine 20V, Positive-QTOF	splash10-01ox-0900000000-e9a6f325609d768dd8f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-p-Coumaroyltryptamine 40V, Positive-QTOF	splash10-0006-2900000000-1f256d6eb54e67819f46	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-p-Coumaroyltryptamine 10V, Negative-QTOF	splash10-0a4i-0209000000-b352d7adcb796d10194a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-p-Coumaroyltryptamine 20V, Negative-QTOF	splash10-0a4i-0903000000-6956911ffd6e963c299d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-p-Coumaroyltryptamine 40V, Negative-QTOF	splash10-0006-5900000000-31a0b825db3aad079c62	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-p-Coumaroyltryptamine 10V, Negative-QTOF	splash10-0a4i-0009000000-430256da82780f6af30c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-p-Coumaroyltryptamine 20V, Negative-QTOF	splash10-0aor-1926000000-889fd23ea459f8101423	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-p-Coumaroyltryptamine 40V, Negative-QTOF	splash10-014i-9700000000-b61fb534d1009025dadd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-p-Coumaroyltryptamine 10V, Positive-QTOF	splash10-0a4i-0409000000-ceaf1a69e78d5864c4b2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-p-Coumaroyltryptamine 20V, Positive-QTOF	splash10-0006-0901000000-71516ff331e566f4a7da	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-p-Coumaroyltryptamine 40V, Positive-QTOF	splash10-0006-0900000000-738a895b9db8f0461ba2	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB021493

KNApSAcK ID

C00054100

Chemspider ID

4572761

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5458878

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Nb-p-Coumaroyltryptamine (HMDB0041518)

MOL for HMDB0041518 (Nb-p-Coumaroyltryptamine)

3D MOL for HMDB0041518 (Nb-p-Coumaroyltryptamine)

3D SDF for HMDB0041518 (Nb-p-Coumaroyltryptamine)

3D-SDF for HMDB0041518 (Nb-p-Coumaroyltryptamine)

PDB for HMDB0041518 (Nb-p-Coumaroyltryptamine)

3D PDB for HMDB0041518 (Nb-p-Coumaroyltryptamine)

SMILES for HMDB0041518 (Nb-p-Coumaroyltryptamine)

INCHI for HMDB0041518 (Nb-p-Coumaroyltryptamine)

Structure for HMDB0041518 (Nb-p-Coumaroyltryptamine)

3D Structure for HMDB0041518 (Nb-p-Coumaroyltryptamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra