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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:30 UTC

Update Date

2022-03-07 02:52:06 UTC

HMDB ID

HMDB0029295

Secondary Accession Numbers

HMDB29295

Metabolite Identification

Common Name

Caffeoyl tyrosine

Description

Caffeoyl tyrosine, also known as deoxyclovamide, belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Caffeoyl tyrosine.

Structure

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

HMDB0029295
     RDKit          3D
Caffeoyl tyrosine
 42 43  0  0  0  0  0  0  0  0999 V2000
    0.1564    1.4179   -1.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    0.5023   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968    0.6460   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -0.2497    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -0.1173    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094   -1.1094    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674   -1.0290    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9137    0.0567    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2785    0.0638    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077    1.0264   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8452    2.1329   -0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178    0.9424   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -0.6081   -0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -0.7644   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    0.2339    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    0.1484    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -0.6742    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775   -0.7603    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323    0.0049    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0132   -0.0953    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147    0.8332   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    0.9114   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -0.7388   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -0.6028   -2.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772   -0.8716   -2.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    1.5395   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -1.1486    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402   -1.9679    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7126   -1.8165    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8440    0.8219    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.2343   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    1.7514   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -1.3563    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279   -1.7860    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    0.0958    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805    1.2570    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557   -1.2637    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5330   -1.4191    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    0.4601   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    1.4073   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    1.5776   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -1.6860   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  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
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 12  5  1  0
 22 16  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 25 42  1  0
M  END


  Mrv0541 02241223402D          

 25 26  0  0  0  0            999 V2000
   -2.5003    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029295

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO6/c20-13-5-1-11(2-6-13)9-14(18(24)25)19-17(23)8-4-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)/b8-4+

> <INCHI_KEY>
JRXLVUMFJASLDR-XBXARRHUSA-N

> <FORMULA>
C18H17NO6

> <MOLECULAR_WEIGHT>
343.3307

> <EXACT_MASS>
343.105587281

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.882036247079725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.345197665333333

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.03883051110963

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.394014931184966

> <JCHEM_PKA_STRONGEST_BASIC>
0.7008884451592057

> <JCHEM_POLAR_SURFACE_AREA>
127.09

> <JCHEM_REFRACTIVITY>
90.919

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029295
     RDKit          3D
Caffeoyl tyrosine
 42 43  0  0  0  0  0  0  0  0999 V2000
    0.1564    1.4179   -1.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    0.5023   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968    0.6460   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -0.2497    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -0.1173    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094   -1.1094    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674   -1.0290    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9137    0.0567    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2785    0.0638    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077    1.0264   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8452    2.1329   -0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178    0.9424   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -0.6081   -0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -0.7644   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    0.2339    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    0.1484    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -0.6742    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775   -0.7603    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323    0.0049    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0132   -0.0953    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147    0.8332   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    0.9114   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -0.7388   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -0.6028   -2.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772   -0.8716   -2.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    1.5395   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -1.1486    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402   -1.9679    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7126   -1.8165    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8440    0.8219    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.2343   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    1.7514   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -1.3563    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279   -1.7860    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    0.0958    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805    1.2570    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557   -1.2637    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5330   -1.4191    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    0.4601   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    1.4073   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    1.5776   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -1.6860   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  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
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 12  5  1  0
 22 16  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 25 42  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      -4.667   2.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.333   1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.333   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.667  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.999   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.999   1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.998   2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.666   1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.669   2.695   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.669   4.235   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -0.666   0.385   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.003   1.925   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -7.334  -0.385   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.666  -1.155   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.001  -1.925   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.669  -1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.003  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.338  -1.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.338  -3.465   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.670  -4.235   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.999  -3.465   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.999  -1.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.670  -1.157   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.334  -1.155   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.334  -4.235   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    1    5                                                       
CONECT    7    2    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9                                                            
CONECT   11    8   14                                                       
CONECT   12    9                                                            
CONECT   13    5                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   18   22                                                       
CONECT   24   22                                                            
CONECT   25   21                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0029295
HETATM    1  O1  UNL     1       0.156   1.418  -1.312  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.465   0.502  -0.703  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.897   0.646  -0.546  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.636  -0.250   0.071  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.081  -0.117   0.236  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.809  -1.109   0.905  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.167  -1.029   1.085  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.914   0.057   0.607  1.00  0.00           C  
HETATM    9  O2  UNL     1      -8.278   0.064   0.828  1.00  0.00           O  
HETATM   10  C8  UNL     1      -6.208   1.026  -0.046  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.845   2.133  -0.554  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.818   0.942  -0.229  1.00  0.00           C  
HETATM   13  N1  UNL     1       0.227  -0.608  -0.202  1.00  0.00           N  
HETATM   14  C10 UNL     1       1.669  -0.764  -0.358  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.426   0.234   0.450  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.883   0.148   0.349  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.606  -0.674   1.189  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.977  -0.760   1.113  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.632   0.005   0.164  1.00  0.00           C  
HETATM   20  O4  UNL     1       8.013  -0.095   0.103  1.00  0.00           O  
HETATM   21  C16 UNL     1       5.915   0.833  -0.683  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.550   0.911  -0.599  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.962  -0.739  -1.809  1.00  0.00           C  
HETATM   24  O5  UNL     1       1.073  -0.603  -2.664  1.00  0.00           O  
HETATM   25  O6  UNL     1       3.277  -0.872  -2.258  1.00  0.00           O  
HETATM   26  H1  UNL     1      -2.401   1.539  -0.958  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.196  -1.149   0.496  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.240  -1.968   1.287  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.713  -1.816   1.610  1.00  0.00           H  
HETATM   30  H5  UNL     1      -8.844   0.822   0.501  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.835   2.234  -0.447  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.310   1.751  -0.760  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.276  -1.356   0.299  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.928  -1.786   0.015  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.136   0.096   1.519  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.080   1.257   0.186  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.056  -1.264   1.925  1.00  0.00           H  
HETATM   38  H13 UNL     1       6.533  -1.419   1.789  1.00  0.00           H  
HETATM   39  H14 UNL     1       8.506   0.460  -0.588  1.00  0.00           H  
HETATM   40  H15 UNL     1       6.492   1.407  -1.406  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.995   1.578  -1.278  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.842  -1.686  -2.025  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   26
CONECT    4    5   27
CONECT    5    6    6   12
CONECT    6    7   28
CONECT    7    8    8   29
CONECT    8    9   10
CONECT    9   30
CONECT   10   11   12   12
CONECT   11   31
CONECT   12   32
CONECT   13   14   33
CONECT   14   15   23   34
CONECT   15   16   35   36
CONECT   16   17   17   22
CONECT   17   18   37
CONECT   18   19   19   38
CONECT   19   20   21
CONECT   20   39
CONECT   21   22   22   40
CONECT   22   41
CONECT   23   24   24   25
CONECT   25   42
END

HMDB0029295
     RDKit          3D
Caffeoyl tyrosine
 42 43  0  0  0  0  0  0  0  0999 V2000
    0.1564    1.4179   -1.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    0.5023   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968    0.6460   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -0.2497    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -0.1173    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094   -1.1094    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674   -1.0290    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9137    0.0567    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2785    0.0638    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077    1.0264   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8452    2.1329   -0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178    0.9424   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -0.6081   -0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -0.7644   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    0.2339    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    0.1484    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -0.6742    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775   -0.7603    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323    0.0049    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0132   -0.0953    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147    0.8332   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    0.9114   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -0.7388   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -0.6028   -2.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772   -0.8716   -2.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    1.5395   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -1.1486    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402   -1.9679    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7126   -1.8165    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8440    0.8219    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.2343   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    1.7514   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -1.3563    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279   -1.7860    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    0.0958    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805    1.2570    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557   -1.2637    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5330   -1.4191    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    0.4601   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    1.4073   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    1.5776   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -1.6860   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  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
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 12  5  1  0
 22 16  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 25 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Deoxyclovamide	HMDB
N-trans-Caffeoyltyrosine	HMDB
N-[3',4'-Dihydroxy-(e)-cinnamoyl]-L-tyrosine	HMDB
2-{[(2E)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-(4-hydroxyphenyl)propanoate	HMDB

Chemical Formula

C₁₈H₁₇NO₆

Average Molecular Weight

343.3307

Monoisotopic Molecular Weight

343.105587281

IUPAC Name

2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

124027-56-1

SMILES

OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C18H17NO6/c20-13-5-1-11(2-6-13)9-14(18(24)25)19-17(23)8-4-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)/b8-4+

InChI Key

JRXLVUMFJASLDR-XBXARRHUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Cinnamic acid amide
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
3-phenylpropanoic-acid
Amphetamine or derivatives
Styrene
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029295)
Cytoplasm (HMDB: HMDB0029295)

Source

Endogenous

Endogenous (HMDB: HMDB0029295)

Exogenous

Food

Food (HMDB: HMDB0029295)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.4 mg/mL at 20 °C	Not Available
LogP	-2.04	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.051 g/L	ALOGPS
logP	2.23	ALOGPS
logP	2.35	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	0.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.09 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.92 m³·mol⁻¹	ChemAxon
Polarizability	34.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.297	30932474
DeepCCS	[M-H]-	182.939	30932474
DeepCCS	[M-2H]-	216.875	30932474
DeepCCS	[M+Na]+	192.103	30932474
AllCCS	[M+H]+	180.3	32859911
AllCCS	[M+H-H2O]+	177.3	32859911
AllCCS	[M+NH4]+	183.1	32859911
AllCCS	[M+Na]+	183.9	32859911
AllCCS	[M-H]-	179.7	32859911
AllCCS	[M+Na-2H]-	179.5	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Caffeoyl tyrosine	OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C(O)=C1	5343.5	Standard polar	33892256
Caffeoyl tyrosine	OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C(O)=C1	3087.6	Standard non polar	33892256
Caffeoyl tyrosine	OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C(O)=C1	3785.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Caffeoyl tyrosine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O)C(O)=C1	3607.2	Semi standard non polar	33892256
Caffeoyl tyrosine,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(=O)O)C=C1	3618.7	Semi standard non polar	33892256
Caffeoyl tyrosine,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)C=C1O	3607.8	Semi standard non polar	33892256
Caffeoyl tyrosine,1TMS,isomer #4	C[Si](C)(C)OC1=CC(/C=C/C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)=CC=C1O	3589.2	Semi standard non polar	33892256
Caffeoyl tyrosine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)C(CC1=CC=C(O)C=C1)C(=O)O	3593.3	Semi standard non polar	33892256
Caffeoyl tyrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O)C(O)=C1	3525.2	Semi standard non polar	33892256
Caffeoyl tyrosine,2TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C/C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)=CC=C1O	3463.7	Semi standard non polar	33892256
Caffeoyl tyrosine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1	3492.0	Semi standard non polar	33892256
Caffeoyl tyrosine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1	3486.7	Semi standard non polar	33892256
Caffeoyl tyrosine,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)[Si](C)(C)C	3502.3	Semi standard non polar	33892256
Caffeoyl tyrosine,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C1	3559.1	Semi standard non polar	33892256
Caffeoyl tyrosine,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1	3538.2	Semi standard non polar	33892256
Caffeoyl tyrosine,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1	3501.8	Semi standard non polar	33892256
Caffeoyl tyrosine,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)C=C1O[Si](C)(C)C	3555.8	Semi standard non polar	33892256
Caffeoyl tyrosine,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)C=C1O	3484.4	Semi standard non polar	33892256
Caffeoyl tyrosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1	3488.0	Semi standard non polar	33892256
Caffeoyl tyrosine,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)C=C1O[Si](C)(C)C	3430.2	Semi standard non polar	33892256
Caffeoyl tyrosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1	3492.6	Semi standard non polar	33892256
Caffeoyl tyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)[Si](C)(C)C	3397.6	Semi standard non polar	33892256
Caffeoyl tyrosine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3466.6	Semi standard non polar	33892256
Caffeoyl tyrosine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	3364.6	Semi standard non polar	33892256
Caffeoyl tyrosine,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3365.5	Semi standard non polar	33892256
Caffeoyl tyrosine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C1	3565.0	Semi standard non polar	33892256
Caffeoyl tyrosine,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C=C1	3454.8	Semi standard non polar	33892256
Caffeoyl tyrosine,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1	3446.9	Semi standard non polar	33892256
Caffeoyl tyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3528.8	Semi standard non polar	33892256
Caffeoyl tyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	3415.2	Semi standard non polar	33892256
Caffeoyl tyrosine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3414.7	Semi standard non polar	33892256
Caffeoyl tyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3364.9	Semi standard non polar	33892256
Caffeoyl tyrosine,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1	3475.2	Semi standard non polar	33892256
Caffeoyl tyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3464.6	Semi standard non polar	33892256
Caffeoyl tyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2957.2	Standard non polar	33892256
Caffeoyl tyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O)C(O)=C1	3901.6	Semi standard non polar	33892256
Caffeoyl tyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(=O)O)C=C1	3896.0	Semi standard non polar	33892256
Caffeoyl tyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)C=C1O	3889.3	Semi standard non polar	33892256
Caffeoyl tyrosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)=CC=C1O	3870.5	Semi standard non polar	33892256
Caffeoyl tyrosine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)C(CC1=CC=C(O)C=C1)C(=O)O	3870.5	Semi standard non polar	33892256
Caffeoyl tyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O)C(O)=C1	4114.4	Semi standard non polar	33892256
Caffeoyl tyrosine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C1O	4027.0	Semi standard non polar	33892256
Caffeoyl tyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4094.0	Semi standard non polar	33892256
Caffeoyl tyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4080.4	Semi standard non polar	33892256
Caffeoyl tyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	4047.5	Semi standard non polar	33892256
Caffeoyl tyrosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=C1	4159.1	Semi standard non polar	33892256
Caffeoyl tyrosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1	4141.1	Semi standard non polar	33892256
Caffeoyl tyrosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1	4084.2	Semi standard non polar	33892256
Caffeoyl tyrosine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	4097.3	Semi standard non polar	33892256
Caffeoyl tyrosine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1O	4040.1	Semi standard non polar	33892256
Caffeoyl tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4342.8	Semi standard non polar	33892256
Caffeoyl tyrosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4187.9	Semi standard non polar	33892256
Caffeoyl tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4317.3	Semi standard non polar	33892256
Caffeoyl tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	4211.9	Semi standard non polar	33892256
Caffeoyl tyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4239.5	Semi standard non polar	33892256
Caffeoyl tyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	4144.2	Semi standard non polar	33892256
Caffeoyl tyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4127.3	Semi standard non polar	33892256
Caffeoyl tyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C1	4378.6	Semi standard non polar	33892256
Caffeoyl tyrosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1	4314.8	Semi standard non polar	33892256
Caffeoyl tyrosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1	4282.8	Semi standard non polar	33892256
Caffeoyl tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4517.4	Semi standard non polar	33892256
Caffeoyl tyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	4416.0	Semi standard non polar	33892256
Caffeoyl tyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4391.0	Semi standard non polar	33892256
Caffeoyl tyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4290.3	Semi standard non polar	33892256
Caffeoyl tyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1	4479.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Caffeoyl tyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-0910000000-c97d515678dae252e781	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caffeoyl tyrosine GC-MS (4 TMS) - 70eV, Positive	splash10-014i-2112095000-6938197ec7fba55e6471	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caffeoyl tyrosine 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 - Caffeoyl tyrosine 10V, Positive-QTOF	splash10-001l-0925000000-5eff4a2368d6948dd2c0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl tyrosine 20V, Positive-QTOF	splash10-001i-0900000000-9746355ef13e3a83eb1b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl tyrosine 40V, Positive-QTOF	splash10-0a4i-2900000000-38b3ede11a2664cd91d6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl tyrosine 10V, Negative-QTOF	splash10-0006-0349000000-b554ef12553310ea28a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl tyrosine 20V, Negative-QTOF	splash10-03gm-0953000000-7b890e3e3be23713a519	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl tyrosine 40V, Negative-QTOF	splash10-01ox-6900000000-a1ef157cc1fc1819cfc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl tyrosine 10V, Negative-QTOF	splash10-0007-0079000000-ec921638dfdf9418be8e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl tyrosine 20V, Negative-QTOF	splash10-03dr-0921000000-16fbd459ced5df42b2eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl tyrosine 40V, Negative-QTOF	splash10-00kr-1900000000-bd4925420d0d8580f1c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl tyrosine 10V, Positive-QTOF	splash10-01r7-0529000000-e60e65b911f89dec15df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl tyrosine 20V, Positive-QTOF	splash10-03dj-0910000000-d5a823efd1216f3f43bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl tyrosine 40V, Positive-QTOF	splash10-0553-3900000000-966c6d0b1d26a6801ffb	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

554

FooDB ID

FDB000301

KNApSAcK ID

Not Available

Chemspider ID

22546930

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14352555

PDB ID

Not Available

ChEBI ID

490727

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1808171

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Caffeoyl tyrosine (HMDB0029295)

MOL for HMDB0029295 (Caffeoyl tyrosine)

3D MOL for HMDB0029295 (Caffeoyl tyrosine)

3D SDF for HMDB0029295 (Caffeoyl tyrosine)

3D-SDF for HMDB0029295 (Caffeoyl tyrosine)

PDB for HMDB0029295 (Caffeoyl tyrosine)

3D PDB for HMDB0029295 (Caffeoyl tyrosine)

SMILES for HMDB0029295 (Caffeoyl tyrosine)

INCHI for HMDB0029295 (Caffeoyl tyrosine)

Structure for HMDB0029295 (Caffeoyl tyrosine)

3D Structure for HMDB0029295 (Caffeoyl tyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra