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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:55 UTC

Update Date

2022-03-07 02:53:28 UTC

HMDB ID

HMDB0032804

Secondary Accession Numbers

HMDB32804

Metabolite Identification

Common Name

N-trans-p-Coumaroyloctopamine

Description

N-trans-p-Coumaroyloctopamine, also known as 4-coumaroylnoradrenaline, 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. N-trans-p-Coumaroyloctopamine is found, on average, in the highest concentration within a few different foods, such as yellow bell peppers (Capsicum annuum), red bell peppers (Capsicum annuum), and peppers (Capsicum annuum) and in a lower concentration in orange bell peppers (Capsicum annuum) and green bell peppers (Capsicum annuum). N-trans-p-Coumaroyloctopamine has also been detected, but not quantified in, several different foods, such as eggplants (Solanum melongena), fruits, herbs and spices, and italian sweet red peppers (Capsicum annuum). This could make N-trans-p-coumaroyloctopamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on N-trans-p-Coumaroyloctopamine.

Structure

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

HMDB0032804
     RDKit          3D
N-trans-p-Coumaroyloctopamine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.2331   -2.2610    2.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -1.3119    1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -1.1711    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -0.2279    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306   -0.1357   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679   -0.9955   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040   -0.8550   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8256    0.1770   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0451    0.3364   -2.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906    1.0573   -1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.9141   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -0.4068    1.6870 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036   -0.5770    2.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    0.4695    1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    1.7207    2.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404    0.3754    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753    0.9744   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261    0.8425   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    0.1006   -1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1310   -0.0437   -3.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -0.5054   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -0.3759    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -1.9265    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.5296    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -1.8173    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069   -1.5613   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7669    0.9006   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158    1.8888   -2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    1.6254   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    0.3845    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895   -0.4139    3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -1.6128    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    0.3620    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    1.9388    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    1.5747   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    1.3370   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    0.6268   -3.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371   -1.0854   -1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -0.8519    1.2364 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
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11  5  1  0
 22 16  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
M  END


  Mrv0541 02241210062D          

 22 23  0  0  0  0            999 V2000
   -2.8398    0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398   -0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437    0.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126    0.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -1.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    1.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -1.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740   -0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437   -1.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  5 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032804

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CNC(=O)\C=C\C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO4/c19-14-6-1-12(2-7-14)3-10-17(22)18-11-16(21)13-4-8-15(20)9-5-13/h1-10,16,19-21H,11H2,(H,18,22)/b10-3+

> <INCHI_KEY>
VATOSFCFMOPAHX-XCVCLJGOSA-N

> <FORMULA>
C17H17NO4

> <MOLECULAR_WEIGHT>
299.3212

> <EXACT_MASS>
299.115758037

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.976016215083124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.0398272439999996

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.747615234626899

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.144032638908278

> <JCHEM_PKA_STRONGEST_BASIC>
1.1087055393622485

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
84.3157

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032804
     RDKit          3D
N-trans-p-Coumaroyloctopamine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.2331   -2.2610    2.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -1.3119    1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -1.1711    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -0.2279    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306   -0.1357   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679   -0.9955   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040   -0.8550   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8256    0.1770   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0451    0.3364   -2.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906    1.0573   -1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.9141   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -0.4068    1.6870 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036   -0.5770    2.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    0.4695    1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    1.7207    2.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404    0.3754    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753    0.9744   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261    0.8425   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    0.1006   -1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1310   -0.0437   -3.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -0.5054   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -0.3759    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -1.9265    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.5296    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -1.8173    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069   -1.5613   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7669    0.9006   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158    1.8888   -2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    1.6254   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    0.3845    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895   -0.4139    3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -1.6128    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    0.3620    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    1.9388    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    1.5747   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    1.3370   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    0.6268   -3.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371   -1.0854   -1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -0.8519    1.2364 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
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11  5  1  0
 22 16  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  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  C   UNK     0      -5.301   1.612   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.536   0.842   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.536  -0.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.301  -1.468   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.915  -0.698   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.915   0.842   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.922   1.612   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -1.144   0.842   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.297  -0.698   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.529  -1.468   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.529  -3.008   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.261   1.476   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.414   3.008   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.510   0.577   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.914   1.211   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.164   0.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.015  -1.222   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.268  -2.120   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.671  -1.486   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.823   0.046   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.568   0.945   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.922  -2.384   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    2                                                            
CONECT    8    9   12                                                       
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   16   20                                                       
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0032804
HETATM    1  O1  UNL     1      -0.233  -2.261   2.711  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.422  -1.312   1.916  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.702  -1.171   1.263  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.034  -0.228   0.411  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.331  -0.136  -0.213  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.368  -0.995  -0.008  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.604  -0.855  -0.642  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.826   0.177  -1.514  1.00  0.00           C  
HETATM    9  O2  UNL     1      -7.045   0.336  -2.155  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.791   1.057  -1.735  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.573   0.914  -1.107  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.637  -0.407   1.687  1.00  0.00           N  
HETATM   13  C10 UNL     1       1.904  -0.577   2.356  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.900   0.469   1.985  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.391   1.721   2.314  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.440   0.375   0.616  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.875   0.974  -0.481  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.426   0.842  -1.762  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.566   0.101  -1.975  1.00  0.00           C  
HETATM   20  O4  UNL     1       5.131  -0.044  -3.243  1.00  0.00           O  
HETATM   21  C16 UNL     1       5.142  -0.505  -0.878  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.600  -0.376   0.382  1.00  0.00           C  
HETATM   23  H1  UNL     1      -2.470  -1.927   1.504  1.00  0.00           H  
HETATM   24  H2  UNL     1      -1.272   0.530   0.166  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.260  -1.817   0.656  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.407  -1.561  -0.454  1.00  0.00           H  
HETATM   27  H5  UNL     1      -7.767   0.901  -1.710  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.916   1.889  -2.414  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.778   1.625  -1.302  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.504   0.384   1.040  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.689  -0.414   3.455  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.288  -1.613   2.213  1.00  0.00           H  
HETATM   33  H11 UNL     1       3.786   0.362   2.703  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.681   1.939   1.658  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.976   1.575  -0.337  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.938   1.337  -2.592  1.00  0.00           H  
HETATM   37  H15 UNL     1       5.831   0.627  -3.561  1.00  0.00           H  
HETATM   38  H16 UNL     1       6.037  -1.085  -1.058  1.00  0.00           H  
HETATM   39  H17 UNL     1       5.054  -0.852   1.236  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   23
CONECT    4    5   24
CONECT    5    6    6   11
CONECT    6    7   25
CONECT    7    8    8   26
CONECT    8    9   10
CONECT    9   27
CONECT   10   11   11   28
CONECT   11   29
CONECT   12   13   30
CONECT   13   14   31   32
CONECT   14   15   16   33
CONECT   15   34
CONECT   16   17   17   22
CONECT   17   18   35
CONECT   18   19   19   36
CONECT   19   20   21
CONECT   20   37
CONECT   21   22   22   38
CONECT   22   39
END

HMDB0032804
     RDKit          3D
N-trans-p-Coumaroyloctopamine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.2331   -2.2610    2.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -1.3119    1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -1.1711    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -0.2279    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306   -0.1357   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679   -0.9955   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040   -0.8550   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8256    0.1770   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0451    0.3364   -2.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906    1.0573   -1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.9141   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -0.4068    1.6870 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036   -0.5770    2.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    0.4695    1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    1.7207    2.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404    0.3754    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753    0.9744   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261    0.8425   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    0.1006   -1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1310   -0.0437   -3.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -0.5054   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -0.3759    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -1.9265    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.5296    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -1.8173    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069   -1.5613   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7669    0.9006   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158    1.8888   -2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    1.6254   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    0.3845    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895   -0.4139    3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -1.6128    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    0.3620    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    1.9388    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    1.5747   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    1.3370   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    0.6268   -3.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371   -1.0854   -1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -0.8519    1.2364 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
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11  5  1  0
 22 16  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Coumaroylnoradrenaline	HMDB
p-Coumaroylnoradrenaline	HMDB
(2E)-N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enimidate	HMDB

Chemical Formula

C₁₇H₁₇NO₄

Average Molecular Weight

299.3212

Monoisotopic Molecular Weight

299.115758037

IUPAC Name

(2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide

Traditional Name

(2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide

CAS Registry Number

66648-45-1

SMILES

OC(CNC(=O)\C=C\C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C17H17NO4/c19-14-6-1-12(2-7-14)3-10-17(22)18-11-16(21)13-4-8-15(20)9-5-13/h1-10,16,19-21H,11H2,(H,18,22)/b10-3+

InChI Key

VATOSFCFMOPAHX-XCVCLJGOSA-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
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032804)
Cytoplasm (HMDB: HMDB0032804)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032804)

Source

Exogenous

Food

Food (HMDB: HMDB0032804)

Vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Orange bell pepper (FooDB: FOOD00879)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0032804)

Not Available

Nutrient (HMDB: HMDB0032804)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	214 - 215 °C	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	0.053 g/L	ALOGPS
logP	1.72	ALOGPS
logP	2.04	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	1.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.79 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	84.32 m³·mol⁻¹	ChemAxon
Polarizability	31.98 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]+	175.336	30932474
DeepCCS	[M-H]-	172.978	30932474
DeepCCS	[M-2H]-	206.459	30932474
DeepCCS	[M+Na]+	181.686	30932474
AllCCS	[M+H]+	171.7	32859911
AllCCS	[M+H-H2O]+	168.2	32859911
AllCCS	[M+NH4]+	174.8	32859911
AllCCS	[M+Na]+	175.7	32859911
AllCCS	[M-H]-	172.9	32859911
AllCCS	[M+Na-2H]-	172.7	32859911
AllCCS	[M+HCOO]-	172.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-trans-p-Coumaroyloctopamine	OC(CNC(=O)\C=C\C1=CC=C(O)C=C1)C1=CC=C(O)C=C1	4723.5	Standard polar	33892256
N-trans-p-Coumaroyloctopamine	OC(CNC(=O)\C=C\C1=CC=C(O)C=C1)C1=CC=C(O)C=C1	2570.3	Standard non polar	33892256
N-trans-p-Coumaroyloctopamine	OC(CNC(=O)\C=C\C1=CC=C(O)C=C1)C1=CC=C(O)C=C1	3490.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-trans-p-Coumaroyloctopamine,1TMS,isomer #1	C[Si](C)(C)OC(CNC(=O)/C=C/C1=CC=C(O)C=C1)C1=CC=C(O)C=C1	3221.9	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCC(O)C2=CC=C(O)C=C2)C=C1	3276.3	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(O)CNC(=O)/C=C/C2=CC=C(O)C=C2)C=C1	3258.2	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,1TMS,isomer #4	C[Si](C)(C)N(CC(O)C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	3198.3	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCC(O[Si](C)(C)C)C2=CC=C(O)C=C2)C=C1	3283.7	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C(CNC(=O)/C=C/C2=CC=C(O)C=C2)O[Si](C)(C)C)C=C1	3254.3	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,2TMS,isomer #3	C[Si](C)(C)OC(CN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C)C1=CC=C(O)C=C1	3273.2	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCC(O)C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	3331.4	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CC(O)C2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	3248.0	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C(O)CN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	3225.2	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	3188.9	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	3214.7	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(CN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C)O[Si](C)(C)C)C=C1	3177.0	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1	3184.6	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1	3147.7	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1	2741.7	Standard non polar	33892256
N-trans-p-Coumaroyloctopamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CNC(=O)/C=C/C1=CC=C(O)C=C1)C1=CC=C(O)C=C1	3487.9	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCC(O)C2=CC=C(O)C=C2)C=C1	3546.0	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)CNC(=O)/C=C/C2=CC=C(O)C=C2)C=C1	3525.4	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(O)C1=CC=C(O)C=C1)C(=O)/C=C/C1=CC=C(O)C=C1	3479.2	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C=C1	3807.6	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C(CNC(=O)/C=C/C2=CC=C(O)C=C2)O[Si](C)(C)C(C)(C)C)C=C1	3747.2	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CN(C(=O)/C=C/C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3794.2	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1	3874.6	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CC(O)C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=C1	3779.4	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)CN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=C1	3745.2	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NCC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1	3927.0	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=C1	3972.0	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(CN(C(=O)/C=C/C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3917.7	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C=C1	3989.0	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C=C1	4143.8	Semi standard non polar	33892256
N-trans-p-Coumaroyloctopamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C=C1	3582.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-trans-p-Coumaroyloctopamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0900000000-0ba05c978dff5b24c306	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-trans-p-Coumaroyloctopamine GC-MS (3 TMS) - 70eV, Positive	splash10-0gb9-1090450000-c10b722e4a5cd1e6bbd2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-trans-p-Coumaroyloctopamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-trans-p-Coumaroyloctopamine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-trans-p-Coumaroyloctopamine , positive-QTOF	splash10-00kb-1900000000-29b16de0f286b9a09274	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-p-Coumaroyloctopamine 10V, Positive-QTOF	splash10-0ue9-0942000000-d0e0ef047e5f241982c8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-p-Coumaroyloctopamine 20V, Positive-QTOF	splash10-0f89-0910000000-c15f4d7b37269c8beae8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-p-Coumaroyloctopamine 40V, Positive-QTOF	splash10-00lr-2900000000-b4337e626d7250b577d2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-p-Coumaroyloctopamine 10V, Negative-QTOF	splash10-0002-0490000000-e86731289ee0963bc99f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-p-Coumaroyloctopamine 20V, Negative-QTOF	splash10-01qa-0940000000-36f3892e9aed33345b14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-p-Coumaroyloctopamine 40V, Negative-QTOF	splash10-0006-8900000000-6e5243030ba8a49f8f72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-p-Coumaroyloctopamine 10V, Positive-QTOF	splash10-001i-0190000000-1bde48a474cc2f42cbac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-p-Coumaroyloctopamine 20V, Positive-QTOF	splash10-01q9-0950000000-cae6c006eb3c2f99f180	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-p-Coumaroyloctopamine 40V, Positive-QTOF	splash10-014i-1900000000-a239a9ef516714796b20	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-p-Coumaroyloctopamine 10V, Negative-QTOF	splash10-0002-0090000000-13baaeac51cf8b64a058	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-p-Coumaroyloctopamine 20V, Negative-QTOF	splash10-067m-2970000000-a24388608b907f3e2be8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-p-Coumaroyloctopamine 40V, Negative-QTOF	splash10-014i-1930000000-9458f3bff5805b98ed22	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB010778

KNApSAcK ID

C00053999

Chemspider ID

23550803

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23874492

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 N-trans-p-Coumaroyloctopamine (HMDB0032804)

MOL for HMDB0032804 (N-trans-p-Coumaroyloctopamine)

3D MOL for HMDB0032804 (N-trans-p-Coumaroyloctopamine)

3D SDF for HMDB0032804 (N-trans-p-Coumaroyloctopamine)

3D-SDF for HMDB0032804 (N-trans-p-Coumaroyloctopamine)

PDB for HMDB0032804 (N-trans-p-Coumaroyloctopamine)

3D PDB for HMDB0032804 (N-trans-p-Coumaroyloctopamine)

SMILES for HMDB0032804 (N-trans-p-Coumaroyloctopamine)

INCHI for HMDB0032804 (N-trans-p-Coumaroyloctopamine)

Structure for HMDB0032804 (N-trans-p-Coumaroyloctopamine)

3D Structure for HMDB0032804 (N-trans-p-Coumaroyloctopamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra