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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:20 UTC

Update Date

2022-03-07 02:53:33 UTC

HMDB ID

HMDB0033028

Secondary Accession Numbers

HMDB33028

Metabolite Identification

Common Name

N-Dihydroferuloyltyramine

Description

N-Dihydroferuloyltyramine belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. N-Dihydroferuloyltyramine has been detected, but not quantified in, fruits. This could make N-dihydroferuloyltyramine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Dihydroferuloyltyramine.

Structure

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

HMDB0033028
     RDKit          3D
N-Dihydroferuloyltyramine
 44 45  0  0  0  0  0  0  0  0999 V2000
    5.5931    2.2160    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    1.0113   -0.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081    0.0595   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    0.3000    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -0.6035    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -0.2778    1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    0.6429    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054    0.1322   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -1.0051   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    0.9499   -0.7899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    0.4777   -1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -0.7636   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082   -0.4880   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -0.6802    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092   -0.4030    1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141    0.0674    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7520    0.3592    2.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9479    0.2712   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9311   -0.0136   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -1.7947    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -2.0621   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882   -1.1499   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9093   -1.3493   -1.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    2.7386    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    2.0782    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424    2.8666    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    1.2638    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -1.2054    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    0.2928    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    1.5992    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    1.0182    1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    1.8920   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    1.2853   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    0.2818   -2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299   -1.0624   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392   -1.6146   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665   -1.0533    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -0.5562    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7675    1.3152    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9019    0.6452   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1385    0.1557   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -2.5944    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639   -3.0027   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609   -2.2398   -2.1483 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  1  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  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 19 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  7 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
 21 43  1  0
 23 44  1  0
M  END


  Mrv0541 02241211022D          

 23 24  0  0  0  0            999 V2000
   -2.5498    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120   -0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065    0.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    1.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337    0.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    0.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876   -1.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033028

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CCC(=O)NCCC2=CC=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-4,6-8,12,20-21H,5,9-11H2,1H3,(H,19,22)

> <INCHI_KEY>
XLIPDHTUSRZSKE-UHFFFAOYSA-N

> <FORMULA>
C18H21NO4

> <MOLECULAR_WEIGHT>
315.3636

> <EXACT_MASS>
315.147058165

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.515791768940474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.720628635666666

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.080023491820121

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.370398589111858

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8265566111211479

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
88.47810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033028
     RDKit          3D
N-Dihydroferuloyltyramine
 44 45  0  0  0  0  0  0  0  0999 V2000
    5.5931    2.2160    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    1.0113   -0.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081    0.0595   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    0.3000    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -0.6035    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -0.2778    1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    0.6429    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054    0.1322   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -1.0051   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    0.9499   -0.7899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    0.4777   -1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -0.7636   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082   -0.4880   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -0.6802    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092   -0.4030    1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141    0.0674    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7520    0.3592    2.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9479    0.2712   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9311   -0.0136   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -1.7947    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -2.0621   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882   -1.1499   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9093   -1.3493   -1.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    2.7386    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    2.0782    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424    2.8666    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    1.2638    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -1.2054    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    0.2928    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    1.5992    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    1.0182    1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    1.8920   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    1.2853   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    0.2818   -2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299   -1.0624   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392   -1.6146   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665   -1.0533    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -0.5562    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7675    1.3152    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9019    0.6452   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1385    0.1557   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -2.5944    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639   -3.0027   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609   -2.2398   -2.1483 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  1  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  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 19 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  7 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
 21 43  1  0
 23 44  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      -4.760   0.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.104   0.748   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.302   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.302  -1.495   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.104  -2.244   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.760  -1.495   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.413  -2.244   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.065  -1.495   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.065   0.001   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.716   0.748   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.716   2.244   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -8.650   0.748   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.325   0.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.978   0.748   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.631   0.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.407  -1.538   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.780  -2.244   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.071  -1.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.986   0.137   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.611   0.833   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.274   0.979   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.444  -2.098   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.650   0.286   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10                                                            
CONECT   12    3                                                            
CONECT   13   14   16   20                                                  
CONECT   14   13   15                                                       
CONECT   15   10   14                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   13   19                                                       
CONECT   21   19   23                                                       
CONECT   22   18                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0033028
HETATM    1  C1  UNL     1       5.593   2.216   0.390  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.707   1.011  -0.305  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.708   0.060  -0.183  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.612   0.300   0.617  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.584  -0.603   0.782  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.477  -0.278   1.687  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.461   0.643   1.087  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.205   0.132  -0.107  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.033  -1.005  -0.577  1.00  0.00           O  
HETATM   10  N1  UNL     1      -1.181   0.950  -0.790  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.851   0.478  -1.957  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.668  -0.764  -1.700  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.708  -0.488  -0.672  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.507  -0.680   0.668  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.509  -0.403   1.576  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.714   0.067   1.139  1.00  0.00           C  
HETATM   17  O3  UNL     1      -6.752   0.359   2.028  1.00  0.00           O  
HETATM   18  C14 UNL     1      -5.948   0.271  -0.200  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.931  -0.014  -1.082  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.673  -1.795   0.111  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.780  -2.062  -0.711  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.788  -1.150  -0.860  1.00  0.00           C  
HETATM   23  O4  UNL     1       5.909  -1.349  -1.655  1.00  0.00           O  
HETATM   24  H1  UNL     1       4.631   2.739   0.174  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.605   2.078   1.503  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.442   2.867   0.095  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.580   1.264   1.137  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.988  -1.205   2.084  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.932   0.293   2.556  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.984   1.599   0.758  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.259   1.018   1.858  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.381   1.892  -0.407  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.525   1.285  -2.351  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.148   0.282  -2.809  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.230  -1.062  -2.635  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.039  -1.615  -1.369  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.566  -1.053   1.047  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.346  -0.556   2.631  1.00  0.00           H  
HETATM   39  H16 UNL     1      -6.768   1.315   2.384  1.00  0.00           H  
HETATM   40  H17 UNL     1      -6.902   0.645  -0.563  1.00  0.00           H  
HETATM   41  H18 UNL     1      -5.139   0.156  -2.142  1.00  0.00           H  
HETATM   42  H19 UNL     1       1.965  -2.594   0.162  1.00  0.00           H  
HETATM   43  H20 UNL     1       3.864  -3.003  -1.250  1.00  0.00           H  
HETATM   44  H21 UNL     1       5.961  -2.240  -2.148  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   27
CONECT    5    6   20   20
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9    9   10
CONECT   10   11   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   14   19
CONECT   14   15   37
CONECT   15   16   16   38
CONECT   16   17   18
CONECT   17   39
CONECT   18   19   19   40
CONECT   19   41
CONECT   20   21   42
CONECT   21   22   22   43
CONECT   22   23
CONECT   23   44
END

HMDB0033028
     RDKit          3D
N-Dihydroferuloyltyramine
 44 45  0  0  0  0  0  0  0  0999 V2000
    5.5931    2.2160    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    1.0113   -0.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081    0.0595   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    0.3000    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -0.6035    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -0.2778    1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    0.6429    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054    0.1322   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -1.0051   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    0.9499   -0.7899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    0.4777   -1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -0.7636   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082   -0.4880   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -0.6802    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092   -0.4030    1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141    0.0674    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7520    0.3592    2.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9479    0.2712   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9311   -0.0136   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -1.7947    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -2.0621   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882   -1.1499   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9093   -1.3493   -1.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    2.7386    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    2.0782    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424    2.8666    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    1.2638    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -1.2054    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    0.2928    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    1.5992    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    1.0182    1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    1.8920   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    1.2853   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    0.2818   -2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299   -1.0624   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392   -1.6146   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665   -1.0533    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -0.5562    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7675    1.3152    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9019    0.6452   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1385    0.1557   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -2.5944    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639   -3.0027   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609   -2.2398   -2.1483 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  1  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  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 19 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  7 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
 21 43  1  0
 23 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanimidate	HMDB

Chemical Formula

C₁₈H₂₁NO₄

Average Molecular Weight

315.3636

Monoisotopic Molecular Weight

315.147058165

IUPAC Name

3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide

Traditional Name

3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide

CAS Registry Number

184877-32-5

SMILES

COC1=CC(CCC(=O)NCCC2=CC=C(O)C=C2)=CC=C1O

InChI Identifier

InChI=1S/C18H21NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-4,6-8,12,20-21H,5,9-11H2,1H3,(H,19,22)

InChI Key

XLIPDHTUSRZSKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Fatty amide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen 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: HMDB0033028)
Cytoplasm (HMDB: HMDB0033028)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033028)

Source

Exogenous

Food

Food (HMDB: HMDB0033028)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033028)

Not Available

Nutrient (HMDB: HMDB0033028)

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	0.032 g/L	ALOGPS
logP	2.27	ALOGPS
logP	2.72	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.37	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.79 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.48 m³·mol⁻¹	ChemAxon
Polarizability	34.52 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
DarkChem	[M+H]+	174.862	31661259
DarkChem	[M-H]-	174.439	31661259
DeepCCS	[M+H]+	171.334	30932474
DeepCCS	[M-H]-	168.976	30932474
DeepCCS	[M-2H]-	202.483	30932474
DeepCCS	[M+Na]+	178.003	30932474
AllCCS	[M+H]+	176.4	32859911
AllCCS	[M+H-H2O]+	173.2	32859911
AllCCS	[M+NH4]+	179.4	32859911
AllCCS	[M+Na]+	180.3	32859911
AllCCS	[M-H]-	178.6	32859911
AllCCS	[M+Na-2H]-	178.6	32859911
AllCCS	[M+HCOO]-	178.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Dihydroferuloyltyramine	COC1=CC(CCC(=O)NCCC2=CC=C(O)C=C2)=CC=C1O	4427.6	Standard polar	33892256
N-Dihydroferuloyltyramine	COC1=CC(CCC(=O)NCCC2=CC=C(O)C=C2)=CC=C1O	3068.5	Standard non polar	33892256
N-Dihydroferuloyltyramine	COC1=CC(CCC(=O)NCCC2=CC=C(O)C=C2)=CC=C1O	3023.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Dihydroferuloyltyramine,1TMS,isomer #1	COC1=CC(CCC(=O)NCCC2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	3068.3	Semi standard non polar	33892256
N-Dihydroferuloyltyramine,1TMS,isomer #2	COC1=CC(CCC(=O)NCCC2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	3095.0	Semi standard non polar	33892256
N-Dihydroferuloyltyramine,1TMS,isomer #3	COC1=CC(CCC(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)=CC=C1O	3016.7	Semi standard non polar	33892256
N-Dihydroferuloyltyramine,2TMS,isomer #1	COC1=CC(CCC(=O)NCCC2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	3102.8	Semi standard non polar	33892256
N-Dihydroferuloyltyramine,2TMS,isomer #2	COC1=CC(CCC(=O)N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)=CC=C1O	2938.3	Semi standard non polar	33892256
N-Dihydroferuloyltyramine,2TMS,isomer #3	COC1=CC(CCC(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2974.3	Semi standard non polar	33892256
N-Dihydroferuloyltyramine,3TMS,isomer #1	COC1=CC(CCC(=O)N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2984.7	Semi standard non polar	33892256
N-Dihydroferuloyltyramine,3TMS,isomer #1	COC1=CC(CCC(=O)N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2874.3	Standard non polar	33892256
N-Dihydroferuloyltyramine,1TBDMS,isomer #1	COC1=CC(CCC(=O)NCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O	3369.6	Semi standard non polar	33892256
N-Dihydroferuloyltyramine,1TBDMS,isomer #2	COC1=CC(CCC(=O)NCCC2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3368.6	Semi standard non polar	33892256
N-Dihydroferuloyltyramine,1TBDMS,isomer #3	COC1=CC(CCC(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	3288.1	Semi standard non polar	33892256
N-Dihydroferuloyltyramine,2TBDMS,isomer #1	COC1=CC(CCC(=O)NCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3625.6	Semi standard non polar	33892256
N-Dihydroferuloyltyramine,2TBDMS,isomer #2	COC1=CC(CCC(=O)N(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	3453.1	Semi standard non polar	33892256
N-Dihydroferuloyltyramine,2TBDMS,isomer #3	COC1=CC(CCC(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3487.4	Semi standard non polar	33892256
N-Dihydroferuloyltyramine,3TBDMS,isomer #1	COC1=CC(CCC(=O)N(CCC2=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	3733.3	Semi standard non polar	33892256
N-Dihydroferuloyltyramine,3TBDMS,isomer #1	COC1=CC(CCC(=O)N(CCC2=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	3465.6	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-Dihydroferuloyltyramine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-1910000000-2cbfbe1a3977efaf6864	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Dihydroferuloyltyramine GC-MS (2 TMS) - 70eV, Positive	splash10-006x-3492600000-44ed2275f1e3ed0c4559	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Dihydroferuloyltyramine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Dihydroferuloyltyramine 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 - N-Dihydroferuloyltyramine 10V, Positive-QTOF	splash10-00kr-0902000000-8e8580093491ab734fd2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dihydroferuloyltyramine 20V, Positive-QTOF	splash10-00kr-0900000000-c56c5fccb565c7779c57	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dihydroferuloyltyramine 40V, Positive-QTOF	splash10-0avr-3900000000-40a6ff4367056f4ed3da	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dihydroferuloyltyramine 10V, Negative-QTOF	splash10-03di-0419000000-00c3b8e7a0b888bafc8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dihydroferuloyltyramine 20V, Negative-QTOF	splash10-03dr-0922000000-037ccc0a3f7af853b241	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dihydroferuloyltyramine 40V, Negative-QTOF	splash10-002f-5900000000-9108887dd444f1753a2f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dihydroferuloyltyramine 10V, Positive-QTOF	splash10-014i-0209000000-2408901559ebadf36284	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dihydroferuloyltyramine 20V, Positive-QTOF	splash10-01b9-0923000000-08b2fc36038cc59d476a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dihydroferuloyltyramine 40V, Positive-QTOF	splash10-00di-3910000000-f94e0b4dc3e3b87c26d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dihydroferuloyltyramine 10V, Negative-QTOF	splash10-03di-0009000000-a9f6ec6e6fe2a282293c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dihydroferuloyltyramine 20V, Negative-QTOF	splash10-08g0-1913000000-50135dbc108e5300a923	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Dihydroferuloyltyramine 40V, Negative-QTOF	splash10-059l-5920000000-0929852a504616bf5598	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

FDB011020

KNApSAcK ID

C00053994

Chemspider ID

17276863

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16119667

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-Dihydroferuloyltyramine (HMDB0033028)

MOL for HMDB0033028 (N-Dihydroferuloyltyramine)

3D MOL for HMDB0033028 (N-Dihydroferuloyltyramine)

3D SDF for HMDB0033028 (N-Dihydroferuloyltyramine)

3D-SDF for HMDB0033028 (N-Dihydroferuloyltyramine)

PDB for HMDB0033028 (N-Dihydroferuloyltyramine)

3D PDB for HMDB0033028 (N-Dihydroferuloyltyramine)

SMILES for HMDB0033028 (N-Dihydroferuloyltyramine)

INCHI for HMDB0033028 (N-Dihydroferuloyltyramine)

Structure for HMDB0033028 (N-Dihydroferuloyltyramine)

3D Structure for HMDB0033028 (N-Dihydroferuloyltyramine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra