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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:09:06 UTC

Update Date

2021-09-24 10:09:07 UTC

HMDB ID

HMDB0304487

Secondary Accession Numbers

None

Metabolite Identification

Common Name

sinapoyltyramine

Description

Sinapoyltyramine belongs to hydroxycinnamic acids and derivatives class of compounds. Those are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Sinapoyltyramine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Sinapoyltyramine can be found in a number of food items such as komatsuna, common mushroom, pomes, and chickpea, which makes sinapoyltyramine a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304487
     RDKit          3D
sinapoyltyramine
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.5998   -2.6548   -1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1365   -1.4219   -1.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837   -0.4556   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -0.7386   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    0.1773   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -0.0467   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -1.1510   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.4241   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -2.5346   -1.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085   -0.4645   -0.1488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -0.7326   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813    0.4450    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    0.0745    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182   -0.5332    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7536   -0.8823    1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5674   -0.6148    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9060   -0.9629    0.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0657   -0.0065   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7368    0.3373   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359    1.4107   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    1.7306   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581    2.9629    0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    3.8909    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    0.7783   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0783    1.0406   -0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735   -2.4549   -2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333   -3.1204   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917   -3.3731   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637   -1.6928   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726    0.7650    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -1.9457   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    0.4532    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -1.5906    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -0.9791   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    1.3159   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    0.6756    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -0.7566    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1328   -1.3563    2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5475   -0.2688    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6901    0.2057   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185    0.8163   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    2.1628    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    4.8244    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    4.1829    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    3.4924    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7733    0.4199   -0.9778 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  3
  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  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 24  3  1  0
 19 13  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
 23 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
M  END


  Mrv1533004161516132D          

 25 26  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
  5 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304487

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22)

> <INCHI_KEY>
IEDBNTAKVGBZEP-UHFFFAOYSA-N

> <FORMULA>
C19H21NO5

> <MOLECULAR_WEIGHT>
343.379

> <EXACT_MASS>
343.14197278

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.394557569417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.6434808596666666

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.718842099628079

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.09500163073988

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38857946807695287

> <JCHEM_POLAR_SURFACE_AREA>
88.02000000000001

> <JCHEM_REFRACTIVITY>
96.03460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304487
     RDKit          3D
sinapoyltyramine
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.5998   -2.6548   -1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1365   -1.4219   -1.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837   -0.4556   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -0.7386   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    0.1773   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -0.0467   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -1.1510   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.4241   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -2.5346   -1.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085   -0.4645   -0.1488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -0.7326   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813    0.4450    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    0.0745    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182   -0.5332    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7536   -0.8823    1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5674   -0.6148    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9060   -0.9629    0.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0657   -0.0065   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7368    0.3373   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359    1.4107   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    1.7306   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581    2.9629    0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    3.8909    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    0.7783   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0783    1.0406   -0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735   -2.4549   -2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333   -3.1204   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917   -3.3731   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637   -1.6928   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726    0.7650    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -1.9457   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    0.4532    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -1.5906    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -0.9791   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    1.3159   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    0.6756    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -0.7566    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1328   -1.3563    2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5475   -0.2688    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6901    0.2057   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185    0.8163   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    2.1628    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    4.8244    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    4.1829    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    3.4924    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7733    0.4199   -0.9778 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  3
  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  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 24  3  1  0
 19 13  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
 23 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20    5   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21    3   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0304487
HETATM    1  C1  UNL     1       5.600  -2.655  -1.934  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.136  -1.422  -1.507  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.284  -0.456  -1.006  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.912  -0.739  -0.941  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.013   0.177  -0.454  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.576  -0.047  -0.357  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.008  -1.151  -0.728  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.422  -1.424  -0.651  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.863  -2.535  -1.041  1.00  0.00           O  
HETATM   10  N1  UNL     1      -1.308  -0.465  -0.149  1.00  0.00           N  
HETATM   11  C8  UNL     1      -2.723  -0.733  -0.072  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.481   0.445   0.501  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.912   0.075   0.539  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.418  -0.533   1.647  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.754  -0.882   1.690  1.00  0.00           C  
HETATM   16  C13 UNL     1      -7.567  -0.615   0.613  1.00  0.00           C  
HETATM   17  O3  UNL     1      -8.906  -0.963   0.651  1.00  0.00           O  
HETATM   18  C14 UNL     1      -7.066  -0.007  -0.499  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.737   0.337  -0.533  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.536   1.411  -0.025  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.866   1.731  -0.070  1.00  0.00           C  
HETATM   22  O4  UNL     1       5.358   2.963   0.363  1.00  0.00           O  
HETATM   23  C18 UNL     1       4.427   3.891   0.858  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.727   0.778  -0.566  1.00  0.00           C  
HETATM   25  O5  UNL     1       7.078   1.041  -0.637  1.00  0.00           O  
HETATM   26  H1  UNL     1       4.873  -2.455  -2.735  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.033  -3.120  -1.092  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.392  -3.373  -2.215  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.564  -1.693  -1.280  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.973   0.765   0.049  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.666  -1.946  -1.134  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.969   0.453   0.177  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.911  -1.591   0.613  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.171  -0.979  -1.053  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.303   1.316  -0.171  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.061   0.676   1.493  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.801  -0.757   2.511  1.00  0.00           H  
HETATM   38  H13 UNL     1      -7.133  -1.356   2.563  1.00  0.00           H  
HETATM   39  H14 UNL     1      -9.547  -0.269   1.016  1.00  0.00           H  
HETATM   40  H15 UNL     1      -7.690   0.206  -1.341  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.318   0.816  -1.396  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.863   2.163   0.366  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.889   4.824   1.207  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.683   4.183   0.069  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.832   3.492   1.705  1.00  0.00           H  
HETATM   46  H21 UNL     1       7.773   0.420  -0.978  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   20   20
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   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   24   24
CONECT   22   23
CONECT   23   43   44   45
CONECT   24   25
CONECT   25   46
END

HMDB0304487
     RDKit          3D
sinapoyltyramine
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.5998   -2.6548   -1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1365   -1.4219   -1.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837   -0.4556   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -0.7386   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    0.1773   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -0.0467   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -1.1510   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.4241   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -2.5346   -1.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085   -0.4645   -0.1488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -0.7326   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813    0.4450    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    0.0745    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182   -0.5332    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7536   -0.8823    1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5674   -0.6148    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9060   -0.9629    0.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0657   -0.0065   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7368    0.3373   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359    1.4107   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    1.7306   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581    2.9629    0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    3.8909    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    0.7783   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0783    1.0406   -0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735   -2.4549   -2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333   -3.1204   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917   -3.3731   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637   -1.6928   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726    0.7650    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -1.9457   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    0.4532    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -1.5906    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -0.9791   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    1.3159   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    0.6756    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -0.7566    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1328   -1.3563    2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5475   -0.2688    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6901    0.2057   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185    0.8163   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    2.1628    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    4.8244    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    4.1829    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    3.4924    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7733    0.4199   -0.9778 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  3
  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  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 24  3  1  0
 19 13  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
 23 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(4-Hydroxy-3,5-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidate	Generator

Chemical Formula

C₁₉H₂₁NO₅

Average Molecular Weight

343.379

Monoisotopic Molecular Weight

343.14197278

IUPAC Name

3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

Traditional Name

3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22)

InChI Key

IEDBNTAKVGBZEP-UHFFFAOYSA-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
M-dimethoxybenzene
Dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

an amide (CPD-8942 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304487)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

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
logP	2.38	ALOGPS
logP	2.64	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	-0.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.02 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.03 m³·mol⁻¹	ChemAxon
Polarizability	37.39 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
AllCCS	[M+H]+	182.98	32859911
AllCCS	[M+H-H2O]+	179.871	32859911
AllCCS	[M+Na]+	186.682	32859911
AllCCS	[M+NH4]+	185.856	32859911
AllCCS	[M-H]-	184.475	32859911
AllCCS	[M+Na-2H]-	184.466	32859911
AllCCS	[M+HCOO]-	184.595	32859911
DeepCCS	[M+H]+	177.988	30932474
DeepCCS	[M-H]-	175.63	30932474
DeepCCS	[M-2H]-	209.526	30932474
DeepCCS	[M+Na]+	184.753	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.5287 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.0 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1888.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	213.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	163.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	121.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	525.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	400.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	147.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1034.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	426.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1219.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	305.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	358.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	288.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	222.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	14.5 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
sinapoyltyramine,3TMS,isomer #1	COC1=CC(C=CC(=O)N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3327.4	Semi standard non polar	33892256
sinapoyltyramine,3TMS,isomer #1	COC1=CC(C=CC(=O)N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3002.1	Standard non polar	33892256
sinapoyltyramine,3TMS,isomer #1	COC1=CC(C=CC(=O)N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3490.7	Standard polar	33892256
sinapoyltyramine,3TBDMS,isomer #1	COC1=CC(C=CC(=O)N(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4041.2	Semi standard non polar	33892256
sinapoyltyramine,3TBDMS,isomer #1	COC1=CC(C=CC(=O)N(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3520.0	Standard non polar	33892256
sinapoyltyramine,3TBDMS,isomer #1	COC1=CC(C=CC(=O)N(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3694.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sinapoyltyramine 10V, Positive-QTOF	splash10-0006-0839000000-b214dd9f8cbaf1520e14	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sinapoyltyramine 20V, Positive-QTOF	splash10-00dr-0911000000-2d7d46718a0204ae7437	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sinapoyltyramine 40V, Positive-QTOF	splash10-05i3-3900000000-080446fd745f9ba25c8c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sinapoyltyramine 10V, Negative-QTOF	splash10-0006-0119000000-bdb0a933497e51eaed42	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sinapoyltyramine 20V, Negative-QTOF	splash10-0abl-0967000000-e8873699a8395039af88	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sinapoyltyramine 40V, Negative-QTOF	splash10-0a4u-3920000000-375aa6365cd3e22836b9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sinapoyltyramine 10V, Positive-QTOF	splash10-0006-0009000000-927e5e144f6204ff2aba	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sinapoyltyramine 20V, Positive-QTOF	splash10-0006-0729000000-0965f5a1c78ebe599071	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sinapoyltyramine 40V, Positive-QTOF	splash10-00g0-2910000000-76fda28de9d9003df311	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sinapoyltyramine 10V, Negative-QTOF	splash10-0006-0009000000-76cabea5a8acbef10e7d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sinapoyltyramine 20V, Negative-QTOF	splash10-0r2c-0495000000-9ab08988c7c41b77d945	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sinapoyltyramine 40V, Negative-QTOF	splash10-01rl-1490000000-c53825481fe849effcd4	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB031177

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25202112

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

Not Available

Showing metabocard for sinapoyltyramine (HMDB0304487)

MOL for HMDB0304487 (sinapoyltyramine)

3D MOL for HMDB0304487 (sinapoyltyramine)

3D SDF for HMDB0304487 (sinapoyltyramine)

3D-SDF for HMDB0304487 (sinapoyltyramine)

PDB for HMDB0304487 (sinapoyltyramine)

3D PDB for HMDB0304487 (sinapoyltyramine)

SMILES for HMDB0304487 (sinapoyltyramine)

INCHI for HMDB0304487 (sinapoyltyramine)

Structure for HMDB0304487 (sinapoyltyramine)

3D Structure for HMDB0304487 (sinapoyltyramine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra