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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:41:13 UTC

Update Date

2022-11-23 22:13:43 UTC

HMDB ID

HMDB0253300

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydroxytyrosyl acetate

Description

Hydroxytyrosyl acetate 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 a significant number of articles have been published on Hydroxytyrosyl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydroxytyrosyl acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydroxytyrosyl acetate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0253300
     RDKit          3D
hydroxytyrosyl acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
    5.0872   -0.3601    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805    0.2374    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    0.7183   -0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    0.2778    0.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    0.8388   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    1.3297   -1.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    0.8825   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -0.5591   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158   -0.6963   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -0.7961   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -0.9281   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601   -0.9588    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458   -1.0931    0.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -0.8610    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -0.7307    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918    1.5243   -1.4193 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    2.7826   -1.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -0.4170    2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    0.3219    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320   -1.3637    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    1.3684    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -0.9911    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801   -1.1660   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -0.7752   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -1.0029   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1477   -0.2794    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -0.8929    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -0.6555    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    0.9759   -2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    3.2693   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  1  0
 15  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
M  END

  Mrv1652309112113412D          

 17 17  0  0  0  0            999 V2000
    1.7309   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253300

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(=O)C(CC1=CC=C(O)C=C1)NO

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO5/c1-7(13)17-11(15)10(12-16)6-8-2-4-9(14)5-3-8/h2-5,10,12,14,16H,6H2,1H3

> <INCHI_KEY>
CORWMXUWZOELDN-UHFFFAOYSA-N

> <FORMULA>
C11H13NO5

> <MOLECULAR_WEIGHT>
239.227

> <EXACT_MASS>
239.079372523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.35187599059454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
acetyl 2-(N-hydroxyamino)-3-(4-hydroxyphenyl)propanoate

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
0.7935145786666664

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.6404552950969

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503874410129342

> <JCHEM_PKA_STRONGEST_BASIC>
1.0550208081444852

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
68.7929

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl 2-(N-hydroxyamino)-3-(4-hydroxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253300
     RDKit          3D
hydroxytyrosyl acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
    5.0872   -0.3601    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805    0.2374    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    0.7183   -0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    0.2778    0.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    0.8388   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    1.3297   -1.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    0.8825   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -0.5591   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158   -0.6963   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -0.7961   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -0.9281   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601   -0.9588    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458   -1.0931    0.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -0.8610    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -0.7307    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918    1.5243   -1.4193 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    2.7826   -1.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -0.4170    2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    0.3219    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320   -1.3637    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    1.3684    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -0.9911    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801   -1.1660   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -0.7752   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -1.0029   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1477   -0.2794    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -0.8929    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -0.6555    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    0.9759   -2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    3.2693   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  1  0
 15  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.231  -8.264   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.231  -5.596   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.541  -6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.311  -5.596   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.541  -4.263   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.851  -5.596   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621  -4.263   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.161  -4.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.931  -2.929   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.471  -2.929   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.241  -4.263   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.471  -5.596   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.931  -5.596   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.781  -4.263   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       8.621  -6.930   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       7.851  -8.264   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
CONECT   16    7   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0253300
HETATM    1  C1  UNL     1       5.087  -0.360   1.404  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.181   0.237   0.387  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.725   0.718  -0.640  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.798   0.278   0.536  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.963   0.839  -0.421  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.462   1.330  -1.460  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.490   0.882  -0.263  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.032  -0.559  -0.168  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.416  -0.696  -0.008  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.190  -0.796  -1.144  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.565  -0.928  -1.066  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.160  -0.959   0.184  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.546  -1.093   0.201  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.409  -0.861   1.329  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.044  -0.731   1.225  1.00  0.00           C  
HETATM   16  N1  UNL     1      -0.092   1.524  -1.419  1.00  0.00           N  
HETATM   17  O5  UNL     1       0.386   2.783  -1.534  1.00  0.00           O  
HETATM   18  H1  UNL     1       4.616  -0.417   2.403  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.961   0.322   1.484  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.432  -1.364   1.044  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.188   1.368   0.688  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.527  -0.991   0.722  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.380  -1.166  -1.036  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.754  -0.775  -2.133  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.132  -1.003  -1.982  1.00  0.00           H  
HETATM   26  H9  UNL     1      -6.148  -0.279   0.189  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.946  -0.893   2.270  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.475  -0.655   2.142  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.230   0.976  -2.256  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.422   3.269  -0.680  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   16   21
CONECT    8    9   22   23
CONECT    9   10   10   15
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   13   14
CONECT   13   26
CONECT   14   15   15   27
CONECT   15   28
CONECT   16   17   29
CONECT   17   30
END

HMDB0253300
     RDKit          3D
hydroxytyrosyl acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
    5.0872   -0.3601    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805    0.2374    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    0.7183   -0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    0.2778    0.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    0.8388   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    1.3297   -1.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    0.8825   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -0.5591   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158   -0.6963   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -0.7961   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -0.9281   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601   -0.9588    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458   -1.0931    0.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -0.8610    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -0.7307    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918    1.5243   -1.4193 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    2.7826   -1.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -0.4170    2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    0.3219    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320   -1.3637    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    1.3684    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -0.9911    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801   -1.1660   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -0.7752   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -1.0029   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1477   -0.2794    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -0.8929    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -0.6555    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    0.9759   -2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    3.2693   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  1  0
 15  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hydroxytyrosyl acetic acid	Generator
Acetyl 2-(N-hydroxyamino)-3-(4-hydroxyphenyl)propanoic acid	HMDB

Chemical Formula

C₁₁H₁₃NO₅

Average Molecular Weight

239.227

Monoisotopic Molecular Weight

239.079372523

IUPAC Name

acetyl 2-(N-hydroxyamino)-3-(4-hydroxyphenyl)propanoate

Traditional Name

acetyl 2-(N-hydroxyamino)-3-(4-hydroxyphenyl)propanoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC(=O)C(CC1=CC=C(O)C=C1)NO

InChI Identifier

InChI=1S/C11H13NO5/c1-7(13)17-11(15)10(12-16)6-8-2-4-9(14)5-3-8/h2-5,10,12,14,16H,6H2,1H3

InChI Key

CORWMXUWZOELDN-UHFFFAOYSA-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
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboxylic acid anhydride
N-organohydroxylamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	0.25	ALOGPS
logP	0.79	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	1.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.86 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	68.79 m³·mol⁻¹	ChemAxon
Polarizability	23.35 Å³	ChemAxon
Number of Rings	1	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]+	145.075	30932474
DeepCCS	[M-H]-	142.679	30932474
DeepCCS	[M-2H]-	176.189	30932474
DeepCCS	[M+Na]+	151.07	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
hydroxytyrosyl acetate	CC(=O)OC(=O)C(CC1=CC=C(O)C=C1)NO	3087.0	Standard polar	33892256
hydroxytyrosyl acetate	CC(=O)OC(=O)C(CC1=CC=C(O)C=C1)NO	1873.8	Standard non polar	33892256
hydroxytyrosyl acetate	CC(=O)OC(=O)C(CC1=CC=C(O)C=C1)NO	2151.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
hydroxytyrosyl acetate,2TMS,isomer #1	CC(=O)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(O)[Si](C)(C)C	2088.1	Semi standard non polar	33892256
hydroxytyrosyl acetate,2TMS,isomer #1	CC(=O)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(O)[Si](C)(C)C	2060.6	Standard non polar	33892256
hydroxytyrosyl acetate,2TMS,isomer #1	CC(=O)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(O)[Si](C)(C)C	2816.4	Standard polar	33892256
hydroxytyrosyl acetate,2TBDMS,isomer #1	CC(=O)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(O)[Si](C)(C)C(C)(C)C	2595.8	Semi standard non polar	33892256
hydroxytyrosyl acetate,2TBDMS,isomer #1	CC(=O)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(O)[Si](C)(C)C(C)(C)C	2489.7	Standard non polar	33892256
hydroxytyrosyl acetate,2TBDMS,isomer #1	CC(=O)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(O)[Si](C)(C)C(C)(C)C	2955.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxytyrosyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2900000000-e5bd1b0417d1e0d8b3cc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxytyrosyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxytyrosyl acetate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxytyrosyl acetate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxytyrosyl acetate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxytyrosyl acetate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Hydroxytyrosyl acetate 10V, Positive-QTOF	splash10-0zgj-0910000000-1bded1bfadfe19e2af0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosyl acetate 20V, Positive-QTOF	splash10-0pc1-0900000000-0c471f1181fd2c5dbba6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosyl acetate 40V, Positive-QTOF	splash10-0a4i-5900000000-22343564c6d4e9d1d96f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosyl acetate 10V, Negative-QTOF	splash10-0a4i-9460000000-adaf6623fa532056e9fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosyl acetate 20V, Negative-QTOF	splash10-0a4i-9300000000-dba95b0fc542229e13de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosyl acetate 40V, Negative-QTOF	splash10-066u-6900000000-c78db2e22a002f3d63d1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21378088

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

89373373

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Hydroxytyrosyl acetate (HMDB0253300)

MOL for HMDB0253300 (Hydroxytyrosyl acetate)

3D MOL for HMDB0253300 (Hydroxytyrosyl acetate)

3D SDF for HMDB0253300 (Hydroxytyrosyl acetate)

3D-SDF for HMDB0253300 (Hydroxytyrosyl acetate)

PDB for HMDB0253300 (Hydroxytyrosyl acetate)

3D PDB for HMDB0253300 (Hydroxytyrosyl acetate)

SMILES for HMDB0253300 (Hydroxytyrosyl acetate)

INCHI for HMDB0253300 (Hydroxytyrosyl acetate)

Structure for HMDB0253300 (Hydroxytyrosyl acetate)

3D Structure for HMDB0253300 (Hydroxytyrosyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra