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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:56 UTC

Update Date

2022-03-07 02:53:28 UTC

HMDB ID

HMDB0032805

Secondary Accession Numbers

HMDB32805

Metabolite Identification

Common Name

N-trans-Feruloyloctopamine

Description

N-trans-Feruloyloctopamine belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. N-trans-Feruloyloctopamine 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-Feruloyloctopamine has also been detected, but not quantified in, several different foods, such as eggplants (Solanum melongena), fruits, herbs and spices, italian sweet red peppers (Capsicum annuum), and potatos (Solanum tuberosum). This could make N-trans-feruloyloctopamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-trans-Feruloyloctopamine.

Structure

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

HMDB0032805
     RDKit          3D
N-trans-Feruloyloctopamine
 43 44  0  0  0  0  0  0  0  0999 V2000
    6.2789    0.4907   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    0.3902   -0.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    0.3470    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    0.4013    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    0.3574    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    0.4108    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    0.5037   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    0.5565   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    0.6460   -1.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698    0.5128    0.4864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861    0.5466    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -0.6511   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.7440   -1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -0.5465   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243    0.3027   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3138    0.4132   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1201   -0.3390   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4989   -0.2020   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5533   -1.1855    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666   -1.3053    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    0.2588    2.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    0.2051    2.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755    0.2490    1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5381    0.1974    2.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067   -0.3651   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    1.4162   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395    0.4608   -2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    0.4779   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    0.3688    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    0.5424   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    0.4479    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902    1.5010   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    0.6114    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342   -1.6090    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -0.7250   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500    0.8721   -2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240    1.0891   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0375    0.4874   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2098   -1.7652    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738   -1.9788    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.2238    3.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779    0.1279    3.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211    0.2307    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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M  END

  Mrv0541 02241211112D          

 24 25  0  0  0  0            999 V2000
   -3.2567    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    0.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716   -0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716   -1.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    1.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056   -1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578   -0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273   -1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    0.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607   -0.1141    0.0000 C   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
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 17 18  1  0  0  0  0
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 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032805

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)NCC(O)C2=CC=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+

> <INCHI_KEY>
VJSCHQMOTSXAKB-YCRREMRBSA-N

> <FORMULA>
C18H19NO5

> <MOLECULAR_WEIGHT>
329.3472

> <EXACT_MASS>
329.126322723

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.89731532490157

> <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-hydroxy-3-methoxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.8821559783333335

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.029417082070074

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.330861405653769

> <JCHEM_PKA_STRONGEST_BASIC>
1.1077493318425116

> <JCHEM_POLAR_SURFACE_AREA>
99.02000000000001

> <JCHEM_REFRACTIVITY>
90.7789

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032805
     RDKit          3D
N-trans-Feruloyloctopamine
 43 44  0  0  0  0  0  0  0  0999 V2000
    6.2789    0.4907   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    0.3902   -0.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    0.3470    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    0.4013    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    0.3574    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    0.4108    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    0.5037   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    0.5565   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    0.6460   -1.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698    0.5128    0.4864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861    0.5466    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -0.6511   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.7440   -1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -0.5465   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243    0.3027   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3138    0.4132   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1201   -0.3390   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4989   -0.2020   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5533   -1.1855    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666   -1.3053    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    0.2588    2.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    0.2051    2.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755    0.2490    1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5381    0.1974    2.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067   -0.3651   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    1.4162   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395    0.4608   -2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    0.4779   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    0.3688    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    0.5424   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    0.4479    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902    1.5010   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    0.6114    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342   -1.6090    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -0.7250   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500    0.8721   -2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240    1.0891   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0375    0.4874   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2098   -1.7652    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738   -1.9788    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.2238    3.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779    0.1279    3.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211    0.2307    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 20 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  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      -6.079   1.612   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.314   0.842   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.314  -0.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.079  -1.468   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.693  -0.698   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.693   0.842   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.700   1.612   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -1.921   0.842   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.075  -0.698   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.307  -1.468   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.307  -3.008   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.517   1.476   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.363   3.008   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.733   0.577   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.137   1.211   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.387   0.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.238  -1.222   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.490  -2.120   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.895  -1.486   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.046   0.046   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.791   0.945   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.144  -2.384   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.447   0.683   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.700  -0.213   0.000  0.00  0.00           C+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   23                                                  
CONECT   21   16   20                                                       
CONECT   22   19                                                            
CONECT   23   20   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0032805
HETATM    1  C1  UNL     1       6.279   0.491  -1.783  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.708   0.390  -0.440  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.729   0.347   0.553  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.364   0.401   0.234  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.414   0.357   1.227  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.984   0.411   0.945  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.447   0.504  -0.246  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.010   0.557  -0.511  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.314   0.646  -1.738  1.00  0.00           O  
HETATM   10  N1  UNL     1      -0.970   0.513   0.486  1.00  0.00           N  
HETATM   11  C8  UNL     1      -2.386   0.547   0.285  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.878  -0.651  -0.469  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.331  -0.744  -1.721  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.375  -0.547  -0.586  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.924   0.303  -1.516  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.314   0.413  -1.638  1.00  0.00           C  
HETATM   17  C13 UNL     1      -7.120  -0.339  -0.816  1.00  0.00           C  
HETATM   18  O4  UNL     1      -8.499  -0.202  -0.968  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.553  -1.186   0.111  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.167  -1.305   0.244  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.884   0.259   2.527  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.223   0.205   2.847  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.176   0.249   1.852  1.00  0.00           C  
HETATM   24  O5  UNL     1       7.538   0.197   2.132  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.607  -0.365  -2.019  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.718   1.416  -1.994  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.139   0.461  -2.481  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.105   0.478  -0.814  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.316   0.369   1.807  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.149   0.542  -1.074  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.619   0.448   1.498  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.690   1.501  -0.212  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.929   0.611   1.283  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.634  -1.609   0.095  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.012  -0.725  -2.437  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.250   0.872  -2.138  1.00  0.00           H  
HETATM   37  H13 UNL     1      -6.724   1.089  -2.378  1.00  0.00           H  
HETATM   38  H14 UNL     1      -9.037   0.487  -0.446  1.00  0.00           H  
HETATM   39  H15 UNL     1      -7.210  -1.765   0.744  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.774  -1.979   0.981  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.143   0.224   3.313  1.00  0.00           H  
HETATM   42  H18 UNL     1       5.578   0.128   3.869  1.00  0.00           H  
HETATM   43  H19 UNL     1       8.221   0.231   1.393  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   28
CONECT    5    6   21   21
CONECT    6    7    7   29
CONECT    7    8   30
CONECT    8    9    9   10
CONECT   10   11   31
CONECT   11   12   32   33
CONECT   12   13   14   34
CONECT   13   35
CONECT   14   15   15   20
CONECT   15   16   36
CONECT   16   17   17   37
CONECT   17   18   19
CONECT   18   38
CONECT   19   20   20   39
CONECT   20   40
CONECT   21   22   41
CONECT   22   23   23   42
CONECT   23   24
CONECT   24   43
END

HMDB0032805
     RDKit          3D
N-trans-Feruloyloctopamine
 43 44  0  0  0  0  0  0  0  0999 V2000
    6.2789    0.4907   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    0.3902   -0.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    0.3470    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    0.4013    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    0.3574    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    0.4108    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    0.5037   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    0.5565   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    0.6460   -1.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698    0.5128    0.4864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861    0.5466    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -0.6511   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.7440   -1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -0.5465   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243    0.3027   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3138    0.4132   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1201   -0.3390   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4989   -0.2020   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5533   -1.1855    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666   -1.3053    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    0.2588    2.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    0.2051    2.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755    0.2490    1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5381    0.1974    2.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067   -0.3651   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    1.4162   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395    0.4608   -2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    0.4779   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    0.3688    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    0.5424   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    0.4479    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902    1.5010   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    0.6114    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342   -1.6090    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -0.7250   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500    0.8721   -2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240    1.0891   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0375    0.4874   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2098   -1.7652    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738   -1.9788    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.2238    3.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779    0.1279    3.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211    0.2307    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 20 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Feruloyloctopamine	MeSH
N-cis-Feruloyloctopamine	HMDB
(2E)-N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidate	Generator
N-trans-Feruloyloctopamine	MeSH

Chemical Formula

C₁₈H₁₉NO₅

Average Molecular Weight

329.3472

Monoisotopic Molecular Weight

329.126322723

IUPAC Name

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

Traditional Name

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

CAS Registry Number

66648-44-0

SMILES

COC1=CC(\C=C\C(=O)NCC(O)C2=CC=C(O)C=C2)=CC=C1O

InChI Identifier

InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+

InChI Key

VJSCHQMOTSXAKB-YCRREMRBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Hydroxycinnamic acid or derivatives
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Ether
Organic oxygen compound
Aromatic alcohol
Organic nitrogen compound
Organic oxide
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032805)
Cytoplasm (HMDB: HMDB0032805)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032805)

Source

Exogenous

Exogenous (HMDB: HMDB0032805)

Food

Food (HMDB: HMDB0032805)

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)

Tuber

Potato (FooDB: FOOD00175)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0032805)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032805)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	164 - 165 °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	0.048 g/L	ALOGPS
logP	1.61	ALOGPS
logP	1.88	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	1.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.02 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.78 m³·mol⁻¹	ChemAxon
Polarizability	34.9 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]+	176.713	30932474
DeepCCS	[M-H]-	174.355	30932474
DeepCCS	[M-2H]-	208.61	30932474
DeepCCS	[M+Na]+	184.205	30932474
AllCCS	[M+H]+	179.4	32859911
AllCCS	[M+H-H2O]+	176.2	32859911
AllCCS	[M+NH4]+	182.4	32859911
AllCCS	[M+Na]+	183.3	32859911
AllCCS	[M-H]-	179.3	32859911
AllCCS	[M+Na-2H]-	179.3	32859911
AllCCS	[M+HCOO]-	179.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-trans-Feruloyloctopamine	COC1=CC(\C=C\C(=O)NCC(O)C2=CC=C(O)C=C2)=CC=C1O	4751.4	Standard polar	33892256
N-trans-Feruloyloctopamine	COC1=CC(\C=C\C(=O)NCC(O)C2=CC=C(O)C=C2)=CC=C1O	3150.6	Standard non polar	33892256
N-trans-Feruloyloctopamine	COC1=CC(\C=C\C(=O)NCC(O)C2=CC=C(O)C=C2)=CC=C1O	3582.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-trans-Feruloyloctopamine,1TMS,isomer #1	COC1=CC(/C=C/C(=O)NCC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=CC=C1O	3400.2	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,1TMS,isomer #2	COC1=CC(/C=C/C(=O)NCC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	3431.7	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,1TMS,isomer #3	COC1=CC(/C=C/C(=O)NCC(O)C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	3440.4	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,1TMS,isomer #4	COC1=CC(/C=C/C(=O)N(CC(O)C2=CC=C(O)C=C2)[Si](C)(C)C)=CC=C1O	3371.4	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,2TMS,isomer #1	COC1=CC(/C=C/C(=O)NCC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	3314.8	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,2TMS,isomer #2	COC1=CC(/C=C/C(=O)NCC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	3376.1	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,2TMS,isomer #3	COC1=CC(/C=C/C(=O)N(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)[Si](C)(C)C)=CC=C1O	3322.0	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,2TMS,isomer #4	COC1=CC(/C=C/C(=O)NCC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	3444.8	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,2TMS,isomer #5	COC1=CC(/C=C/C(=O)N(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)=CC=C1O	3272.1	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,2TMS,isomer #6	COC1=CC(/C=C/C(=O)N(CC(O)C2=CC=C(O)C=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3323.8	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,3TMS,isomer #1	COC1=CC(/C=C/C(=O)NCC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	3326.9	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,3TMS,isomer #2	COC1=CC(/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)=CC=C1O	3226.7	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,3TMS,isomer #3	COC1=CC(/C=C/C(=O)N(CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3292.7	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,3TMS,isomer #4	COC1=CC(/C=C/C(=O)N(CC(O)C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3306.6	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,4TMS,isomer #1	COC1=CC(/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)=CC=C1O[Si](C)(C)C	3279.1	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,4TMS,isomer #1	COC1=CC(/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)=CC=C1O[Si](C)(C)C	2855.6	Standard non polar	33892256
N-trans-Feruloyloctopamine,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)=CC=C1O	3667.9	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)NCC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O	3719.2	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)NCC(O)C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3716.9	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)N(CC(O)C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	3643.9	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,2TBDMS,isomer #1	COC1=CC(/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)=CC=C1O	3824.5	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)NCC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3894.1	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,2TBDMS,isomer #3	COC1=CC(/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)=CC=C1O	3829.9	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)NCC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3987.7	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,2TBDMS,isomer #5	COC1=CC(/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)=CC=C1O	3807.2	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)N(CC(O)C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3837.1	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,3TBDMS,isomer #1	COC1=CC(/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)=CC=C1O[Si](C)(C)C(C)(C)C	4019.0	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,3TBDMS,isomer #2	COC1=CC(/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)=CC=C1O	3962.4	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,3TBDMS,isomer #3	COC1=CC(/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)=CC=C1O[Si](C)(C)C(C)(C)C	4012.1	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,3TBDMS,isomer #4	COC1=CC(/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)=CC=C1O[Si](C)(C)C(C)(C)C	4061.9	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,4TBDMS,isomer #1	COC1=CC(/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)=CC=C1O[Si](C)(C)C(C)(C)C	4210.5	Semi standard non polar	33892256
N-trans-Feruloyloctopamine,4TBDMS,isomer #1	COC1=CC(/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)=CC=C1O[Si](C)(C)C(C)(C)C	3670.8	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-Feruloyloctopamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0229-3922000000-70a98890dfafb6fb93a7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-trans-Feruloyloctopamine GC-MS (3 TMS) - 70eV, Positive	splash10-001i-4160490000-84d4224a354d6bc292d0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-trans-Feruloyloctopamine 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-Feruloyloctopamine , positive-QTOF	splash10-002b-0900000000-ee476b7a2a64a0fde0c5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-trans-Feruloyloctopamine 10V, Positive-QTOF	splash10-01t9-0914000000-c22dc038cc81578febd2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-trans-Feruloyloctopamine 20V, Positive-QTOF	splash10-004i-0900000000-0475d75f1df32fa4e1cc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-trans-Feruloyloctopamine 20V, Negative-QTOF	splash10-03di-0921000000-da4bf1c4510c680ed3d1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-trans-Feruloyloctopamine 10V, Negative-QTOF	splash10-03di-0109000000-fa82a2adb5754c3aa477	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-trans-Feruloyloctopamine 40V, Negative-QTOF	splash10-001i-0900000000-04918079add60c49ec64	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyloctopamine 10V, Positive-QTOF	splash10-0w30-0906000000-b9cb734c887dcf756d5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyloctopamine 20V, Positive-QTOF	splash10-0f89-0900000000-b691ce4e80debd4f00e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyloctopamine 40V, Positive-QTOF	splash10-008a-1900000000-f5f510b5c1690842dc3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyloctopamine 10V, Negative-QTOF	splash10-004i-0309000000-7619637282219a3cd889	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyloctopamine 20V, Negative-QTOF	splash10-01r6-0904000000-795837b829982fc9f11e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyloctopamine 40V, Negative-QTOF	splash10-0006-4900000000-3c40a3ce4f081c61f24c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyloctopamine 10V, Negative-QTOF	splash10-004i-0109000000-b25010531c9363553a87	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyloctopamine 20V, Negative-QTOF	splash10-03gu-1903000000-4af2ab95365302b621f5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyloctopamine 40V, Negative-QTOF	splash10-0016-1910000000-e5f51a91c189bed734fd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyloctopamine 10V, Positive-QTOF	splash10-03e9-0409000000-e1c902310c68290b0404	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyloctopamine 20V, Positive-QTOF	splash10-03di-0925000000-e86b4eff0c7f68c4d29c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-trans-Feruloyloctopamine 40V, Positive-QTOF	splash10-0002-2910000000-9619bbe6a050c19b62ba	2021-09-25	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

FDB010779

KNApSAcK ID

C00035344

Chemspider ID

22913041

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24096391

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-Feruloyloctopamine (HMDB0032805)

MOL for HMDB0032805 (N-trans-Feruloyloctopamine)

3D MOL for HMDB0032805 (N-trans-Feruloyloctopamine)

3D SDF for HMDB0032805 (N-trans-Feruloyloctopamine)

3D-SDF for HMDB0032805 (N-trans-Feruloyloctopamine)

PDB for HMDB0032805 (N-trans-Feruloyloctopamine)

3D PDB for HMDB0032805 (N-trans-Feruloyloctopamine)

SMILES for HMDB0032805 (N-trans-Feruloyloctopamine)

INCHI for HMDB0032805 (N-trans-Feruloyloctopamine)

Structure for HMDB0032805 (N-trans-Feruloyloctopamine)

3D Structure for HMDB0032805 (N-trans-Feruloyloctopamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra