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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:12:28 UTC

Update Date

2022-03-07 02:57:03 UTC

HMDB ID

HMDB0041519

Secondary Accession Numbers

HMDB41519

Metabolite Identification

Common Name

Nb-Feruloyltryptamine

Description

Nb-Feruloyltryptamine 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. Nb-Feruloyltryptamine 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-feruloyltryptamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Nb-Feruloyltryptamine.

Structure

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

HMDB0041519
     RDKit          3D
Nb-Feruloyltryptamine
 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.6851    0.7495    2.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5252    0.7272    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9828    0.6669    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944    0.6347   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    0.5759   -1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    0.5463   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    0.5738   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    0.5430   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253    0.4886   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    0.5731    0.3582 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    0.5485    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -0.6955   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389   -0.6650   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535   -0.3782   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   -0.4538   -1.4299 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810   -0.7808   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2431   -0.9881    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924   -1.3196    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156   -1.4574    2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -1.2555    1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056   -0.9241    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884    0.5501   -2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2461    0.5822   -2.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8244    0.6413   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1955    0.6752   -0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9524   -0.1034    2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549    0.5528    3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    1.7109    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    0.6575    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    0.4994   -2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    0.6198    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    0.6166    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    0.5714    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    1.4617   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -1.5992    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -0.7415   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -0.1318   -2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970   -0.3014   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2614   -0.8888    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9600   -1.4693    2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403   -1.7127    3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -1.3482    2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464    0.5026   -3.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173    0.5616   -3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8110    0.6558   -1.5804 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
 13 14  2  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 21 13  1  0
 21 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
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 22 43  1  0
 23 44  1  0
 25 45  1  0
M  END


  Mrv0541 02241208302D          

 25 27  0  0  0  0            999 V2000
   -0.6287   -0.6376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -1.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    1.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -1.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728    0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167    0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023    0.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073    1.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    1.8152    0.0000 C   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
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 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041519

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)NCCC2=CNC3=C2C=CC=C3)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O3/c1-25-19-12-14(6-8-18(19)23)7-9-20(24)21-11-10-15-13-22-17-5-3-2-4-16(15)17/h2-9,12-13,22-23H,10-11H2,1H3,(H,21,24)/b9-7+

> <INCHI_KEY>
LWRQDNUXWLIWDB-VQHVLOKHSA-N

> <FORMULA>
C20H20N2O3

> <MOLECULAR_WEIGHT>
336.3844

> <EXACT_MASS>
336.147392516

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.23441151434872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.2034794399999993

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.715293423365388

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.888708925612136

> <JCHEM_PKA_STRONGEST_BASIC>
1.2097217395388202

> <JCHEM_POLAR_SURFACE_AREA>
74.35000000000001

> <JCHEM_REFRACTIVITY>
98.67700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041519
     RDKit          3D
Nb-Feruloyltryptamine
 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.6851    0.7495    2.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5252    0.7272    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9828    0.6669    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944    0.6347   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    0.5759   -1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    0.5463   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    0.5738   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    0.5430   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253    0.4886   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    0.5731    0.3582 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    0.5485    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -0.6955   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389   -0.6650   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535   -0.3782   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   -0.4538   -1.4299 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810   -0.7808   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2431   -0.9881    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924   -1.3196    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156   -1.4574    2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -1.2555    1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056   -0.9241    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884    0.5501   -2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2461    0.5822   -2.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8244    0.6413   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1955    0.6752   -0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9524   -0.1034    2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549    0.5528    3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    1.7109    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    0.6575    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    0.4994   -2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    0.6198    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    0.6166    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    0.5714    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    1.4617   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -1.5992    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -0.7415   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -0.1318   -2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970   -0.3014   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2614   -0.8888    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9600   -1.4693    2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403   -1.7127    3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -1.3482    2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464    0.5026   -3.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173    0.5616   -3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8110    0.6558   -1.5804 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
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 21 13  1  0
 21 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  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  -1.190   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.199  -2.216   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.670  -1.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.107  -0.455   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.230   0.717   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.107   2.036   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.724  -0.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.896  -0.748   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.218  -0.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.218   1.602   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.896   2.329   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.724   1.602   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.148  -3.388   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.148  -1.923   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.467  -1.190   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.791  -1.985   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.138  -1.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.446  -2.054   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.806  -1.332   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.858   0.208   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.549   1.023   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.138   0.298   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.218   0.933   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.614   2.563   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.310   3.388   0.000  0.00  0.00           C+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   24                                                  
CONECT   22   17   21                                                       
CONECT   23   20                                                            
CONECT   24   21   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0041519
HETATM    1  C1  UNL     1      -5.685   0.750   2.541  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.525   0.727   1.403  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.983   0.667   0.117  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.594   0.635  -0.016  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.020   0.576  -1.256  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.593   0.546  -1.467  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.745   0.574  -0.474  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.290   0.543  -0.713  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.125   0.489  -1.916  1.00  0.00           O  
HETATM   10  N1  UNL     1       0.619   0.573   0.358  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.042   0.548   0.217  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.543  -0.695  -0.488  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.039  -0.665  -0.606  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.753  -0.378  -1.748  1.00  0.00           C  
HETATM   15  N2  UNL     1       6.057  -0.454  -1.430  1.00  0.00           N  
HETATM   16  C12 UNL     1       6.181  -0.781  -0.117  1.00  0.00           C  
HETATM   17  C13 UNL     1       7.243  -0.988   0.729  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.092  -1.320   2.058  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.816  -1.457   2.596  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.733  -1.256   1.771  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.906  -0.924   0.442  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.888   0.550  -2.360  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.246   0.582  -2.210  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.824   0.641  -0.970  1.00  0.00           C  
HETATM   25  O3  UNL     1      -8.196   0.675  -0.786  1.00  0.00           O  
HETATM   26  H1  UNL     1      -4.952  -0.103   2.523  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.355   0.553   3.425  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.158   1.711   2.677  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.992   0.657   0.886  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.190   0.499  -2.475  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.053   0.620   0.558  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.214   0.617   1.329  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.512   0.571   1.204  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.350   1.462  -0.334  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.258  -1.599   0.074  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.122  -0.741  -1.513  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.398  -0.132  -2.739  1.00  0.00           H  
HETATM   38  H13 UNL     1       6.897  -0.301  -2.028  1.00  0.00           H  
HETATM   39  H14 UNL     1       8.261  -0.889   0.342  1.00  0.00           H  
HETATM   40  H15 UNL     1       7.960  -1.469   2.670  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.640  -1.713   3.617  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.702  -1.348   2.133  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.446   0.503  -3.362  1.00  0.00           H  
HETATM   44  H19 UNL     1      -6.917   0.562  -3.079  1.00  0.00           H  
HETATM   45  H20 UNL     1      -8.811   0.656  -1.580  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   29
CONECT    5    6   22   22
CONECT    6    7    7   30
CONECT    7    8   31
CONECT    8    9    9   10
CONECT   10   11   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   14   21
CONECT   14   15   37
CONECT   15   16   38
CONECT   16   17   17   21
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   20   41
CONECT   20   21   21   42
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   24   25
CONECT   25   45
END

HMDB0041519
     RDKit          3D
Nb-Feruloyltryptamine
 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.6851    0.7495    2.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5252    0.7272    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9828    0.6669    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944    0.6347   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    0.5759   -1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    0.5463   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    0.5738   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    0.5430   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253    0.4886   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    0.5731    0.3582 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    0.5485    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -0.6955   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389   -0.6650   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535   -0.3782   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   -0.4538   -1.4299 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810   -0.7808   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2431   -0.9881    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924   -1.3196    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156   -1.4574    2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -1.2555    1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056   -0.9241    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884    0.5501   -2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2461    0.5822   -2.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8244    0.6413   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1955    0.6752   -0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9524   -0.1034    2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549    0.5528    3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    1.7109    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    0.6575    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    0.4994   -2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    0.6198    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    0.6166    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    0.5714    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    1.4617   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -1.5992    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -0.7415   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -0.1318   -2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970   -0.3014   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2614   -0.8888    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9600   -1.4693    2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403   -1.7127    3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -1.3482    2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464    0.5026   -3.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173    0.5616   -3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8110    0.6558   -1.5804 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
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 21 13  1  0
 21 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₀H₂₀N₂O₃

Average Molecular Weight

336.3844

Monoisotopic Molecular Weight

336.147392516

IUPAC Name

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

Traditional Name

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

CAS Registry Number

53905-13-8

SMILES

COC1=CC(\C=C\C(=O)NCCC2=CNC3=C2C=CC=C3)=CC=C1O

InChI Identifier

InChI=1S/C20H20N2O3/c1-25-19-12-14(6-8-18(19)23)7-9-20(24)21-11-10-15-13-22-17-5-3-2-4-16(15)17/h2-9,12-13,22-23H,10-11H2,1H3,(H,21,24)/b9-7+

InChI Key

LWRQDNUXWLIWDB-VQHVLOKHSA-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041519)

Cellular substructure

Membrane (HMDB: HMDB0041519)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041519)

Source

Exogenous

Food

Food (HMDB: HMDB0041519)

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: HMDB0041519)
Poaceae (HMDB: HMDB0041519)

Not Available

Nutrient (HMDB: HMDB0041519)

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	0.003 g/L	ALOGPS
logP	3.27	ALOGPS
logP	3.2	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.89	ChemAxon
pKa (Strongest Basic)	1.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	74.35 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.68 m³·mol⁻¹	ChemAxon
Polarizability	37.23 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	178.991	30932474
DeepCCS	[M-H]-	176.633	30932474
DeepCCS	[M-2H]-	210.716	30932474
DeepCCS	[M+Na]+	185.943	30932474
AllCCS	[M+H]+	182.6	32859911
AllCCS	[M+H-H2O]+	179.5	32859911
AllCCS	[M+NH4]+	185.5	32859911
AllCCS	[M+Na]+	186.4	32859911
AllCCS	[M-H]-	184.3	32859911
AllCCS	[M+Na-2H]-	183.9	32859911
AllCCS	[M+HCOO]-	183.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nb-Feruloyltryptamine	COC1=CC(\C=C\C(=O)NCCC2=CNC3=C2C=CC=C3)=CC=C1O	4816.2	Standard polar	33892256
Nb-Feruloyltryptamine	COC1=CC(\C=C\C(=O)NCCC2=CNC3=C2C=CC=C3)=CC=C1O	3252.4	Standard non polar	33892256
Nb-Feruloyltryptamine	COC1=CC(\C=C\C(=O)NCCC2=CNC3=C2C=CC=C3)=CC=C1O	3743.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nb-Feruloyltryptamine,1TMS,isomer #1	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=CC=C23)=CC=C1O[Si](C)(C)C	3613.1	Semi standard non polar	33892256
Nb-Feruloyltryptamine,1TMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=CC=C23)[Si](C)(C)C)=CC=C1O	3569.0	Semi standard non polar	33892256
Nb-Feruloyltryptamine,1TMS,isomer #3	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=CC=C23)=CC=C1O	3623.8	Semi standard non polar	33892256
Nb-Feruloyltryptamine,2TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=CC=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3569.2	Semi standard non polar	33892256
Nb-Feruloyltryptamine,2TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=CC=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3477.4	Standard non polar	33892256
Nb-Feruloyltryptamine,2TMS,isomer #2	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=CC=C23)=CC=C1O[Si](C)(C)C	3632.3	Semi standard non polar	33892256
Nb-Feruloyltryptamine,2TMS,isomer #2	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=CC=C23)=CC=C1O[Si](C)(C)C	3477.0	Standard non polar	33892256
Nb-Feruloyltryptamine,2TMS,isomer #3	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=CC=C23)[Si](C)(C)C)=CC=C1O	3577.4	Semi standard non polar	33892256
Nb-Feruloyltryptamine,2TMS,isomer #3	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=CC=C23)[Si](C)(C)C)=CC=C1O	3535.8	Standard non polar	33892256
Nb-Feruloyltryptamine,3TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=CC=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3571.6	Semi standard non polar	33892256
Nb-Feruloyltryptamine,3TMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=CC=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3401.6	Standard non polar	33892256
Nb-Feruloyltryptamine,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=CC=C23)=CC=C1O[Si](C)(C)C(C)(C)C	3874.1	Semi standard non polar	33892256
Nb-Feruloyltryptamine,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)=CC=C1O	3788.0	Semi standard non polar	33892256
Nb-Feruloyltryptamine,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=CC=C1O	3865.1	Semi standard non polar	33892256
Nb-Feruloyltryptamine,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4036.1	Semi standard non polar	33892256
Nb-Feruloyltryptamine,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3883.0	Standard non polar	33892256
Nb-Feruloyltryptamine,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=CC=C1O[Si](C)(C)C(C)(C)C	4055.8	Semi standard non polar	33892256
Nb-Feruloyltryptamine,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)=CC=C1O[Si](C)(C)C(C)(C)C	3888.3	Standard non polar	33892256
Nb-Feruloyltryptamine,2TBDMS,isomer #3	COC1=CC(/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)=CC=C1O	3984.9	Semi standard non polar	33892256
Nb-Feruloyltryptamine,2TBDMS,isomer #3	COC1=CC(/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)=CC=C1O	3910.0	Standard non polar	33892256
Nb-Feruloyltryptamine,3TBDMS,isomer #1	COC1=CC(/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)=CC=C1O[Si](C)(C)C(C)(C)C	4171.6	Semi standard non polar	33892256
Nb-Feruloyltryptamine,3TBDMS,isomer #1	COC1=CC(/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)=CC=C1O[Si](C)(C)C(C)(C)C	3953.4	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-Feruloyltryptamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05be-0922000000-f2090aa2cb489fe2ceee	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nb-Feruloyltryptamine GC-MS (1 TMS) - 70eV, Positive	splash10-006x-3479000000-3af001ef45f6a4001e8b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nb-Feruloyltryptamine 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-Feruloyltryptamine 10V, Positive-QTOF	splash10-000i-0906000000-b3bd9c65f4945dc6033d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Feruloyltryptamine 20V, Positive-QTOF	splash10-01ox-0900000000-329af04f50b864616261	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Feruloyltryptamine 40V, Positive-QTOF	splash10-0006-1900000000-85903b81df88cc7b85c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Feruloyltryptamine 10V, Negative-QTOF	splash10-000i-0209000000-88f7f133bf3f0fb21e2f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Feruloyltryptamine 20V, Negative-QTOF	splash10-053i-0904000000-2ca906ca73d1c0875949	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Feruloyltryptamine 40V, Negative-QTOF	splash10-052f-2900000000-37a832afe2581250c76d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Feruloyltryptamine 10V, Negative-QTOF	splash10-000i-0009000000-7c5ab6403ed37c1d75e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Feruloyltryptamine 20V, Negative-QTOF	splash10-0019-0906000000-38090a93753fbf6980aa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Feruloyltryptamine 40V, Negative-QTOF	splash10-001i-0912000000-f327136ce6a6ae98095d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Feruloyltryptamine 10V, Positive-QTOF	splash10-000i-0309000000-6df4cd8ca4d3d01f05dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Feruloyltryptamine 20V, Positive-QTOF	splash10-0006-0902000000-3d35d8f2d2248f7c464f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Feruloyltryptamine 40V, Positive-QTOF	splash10-0006-0900000000-8cf1b78b8d243f3ef74b	2021-09-24	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

FDB021494

KNApSAcK ID

C00054099

Chemspider ID

557005

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

641764

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-Feruloyltryptamine (HMDB0041519)

MOL for HMDB0041519 (Nb-Feruloyltryptamine)

3D MOL for HMDB0041519 (Nb-Feruloyltryptamine)

3D SDF for HMDB0041519 (Nb-Feruloyltryptamine)

3D-SDF for HMDB0041519 (Nb-Feruloyltryptamine)

PDB for HMDB0041519 (Nb-Feruloyltryptamine)

3D PDB for HMDB0041519 (Nb-Feruloyltryptamine)

SMILES for HMDB0041519 (Nb-Feruloyltryptamine)

INCHI for HMDB0041519 (Nb-Feruloyltryptamine)

Structure for HMDB0041519 (Nb-Feruloyltryptamine)

3D Structure for HMDB0041519 (Nb-Feruloyltryptamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra