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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:38:56 UTC

Update Date

2021-09-24 04:38:56 UTC

HMDB ID

HMDB0303789

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydroxytyrosol 4'-O-glucoside

Description

Hydroxytyrosol 4'-o-glucoside is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Hydroxytyrosol 4'-o-glucoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Hydroxytyrosol 4'-o-glucoside can be found in olive, which makes hydroxytyrosol 4'-o-glucoside a potential biomarker for the consumption of this food product.

Structure

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

HMDB0303789
     RDKit          3D
Hydroxytyrosol 4'-O-glucoside
 42 43  0  0  0  0  0  0  0  0999 V2000
    7.0832   -0.8315   -0.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341   -0.4330   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865   -1.3592   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444   -1.0193   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -0.1168    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299    0.2319    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -0.3196    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.0440    0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    0.8259    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    0.1060    1.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948   -0.0054    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343   -1.2389    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -2.3937    1.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    1.1379    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408    0.8063   -0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    1.5557   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    2.7019   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    1.9244    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    2.2793   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -1.2350   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -1.8118   -1.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -1.5687   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911   -0.4979   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -0.5383   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922    0.6015   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -1.2886    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -2.3964   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635    0.3251    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    0.9403    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    1.3026    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -0.2379    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   -1.3294    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -1.1646   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -3.1166    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    2.0011    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8980    0.6612    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    0.7359   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108    2.6003   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    2.8282    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    3.2316   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -1.5640   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -2.2861   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  2  0
 22  4  1  0
 18  9  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
M  END


  Mrv0541 02241221562D          

 22 23  0  0  0  0            999 V2000
   -2.1614    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614    0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614    2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614    3.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -1.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -0.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953   -2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -1.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -2.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -3.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -2.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   -1.4544    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
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303789

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2

> <INCHI_KEY>
JVOQYXVFJHETKK-UHFFFAOYSA-N

> <FORMULA>
C14H20O8

> <MOLECULAR_WEIGHT>
316.3038

> <EXACT_MASS>
316.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
30.80284916056747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-1.380641483

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201836697882973

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.845136298935353

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4133009970612775

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
73.7351

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303789
     RDKit          3D
Hydroxytyrosol 4'-O-glucoside
 42 43  0  0  0  0  0  0  0  0999 V2000
    7.0832   -0.8315   -0.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341   -0.4330   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865   -1.3592   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444   -1.0193   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -0.1168    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299    0.2319    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -0.3196    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.0440    0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    0.8259    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    0.1060    1.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948   -0.0054    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343   -1.2389    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -2.3937    1.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    1.1379    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408    0.8063   -0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    1.5557   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    2.7019   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    1.9244    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    2.2793   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -1.2350   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -1.8118   -1.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -1.5687   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911   -0.4979   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -0.5383   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922    0.6015   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -1.2886    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -2.3964   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635    0.3251    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    0.9403    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    1.3026    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -0.2379    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   -1.3294    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -1.1646   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -3.1166    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    2.0011    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8980    0.6612    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    0.7359   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108    2.6003   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    2.8282    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    3.2316   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -1.5640   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -2.2861   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  2  0
 22  4  1  0
 18  9  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 22 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      -4.035   1.947   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.035   0.407   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.702  -0.363   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.372   0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.372   1.947   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.702   2.715   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.702   4.255   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.035   5.026   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.035   6.566   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.702  -1.904   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.037  -0.363   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.298  -2.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.298  -4.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.035  -5.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.365  -4.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.365  -2.715   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.035  -1.947   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.633  -5.026   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.035  -6.566   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.700  -5.026   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.700  -1.947   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.035  -2.715   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    3   12                                                       
CONECT   11    4                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   21                                                  
CONECT   17   12   16                                                       
CONECT   18   13                                                            
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   16   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0303789
HETATM    1  O1  UNL     1       7.083  -0.832  -0.982  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.734  -0.433  -1.012  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.986  -1.359  -0.093  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.544  -1.019  -0.056  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.058  -0.117   0.871  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.730   0.232   0.947  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.818  -0.320   0.082  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.526  -0.044   0.069  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.231   0.826   0.904  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.136   0.106   1.611  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.395  -0.005   1.194  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.534  -1.239   0.290  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.177  -2.394   1.019  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.007   1.138   0.472  1.00  0.00           C  
HETATM   15  O5  UNL     1      -5.241   0.806  -0.043  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.072   1.556  -0.644  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.535   2.702  -1.290  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.781   1.924   0.048  1.00  0.00           C  
HETATM   19  O7  UNL     1      -0.840   2.279  -0.939  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.293  -1.235  -0.863  1.00  0.00           C  
HETATM   21  O8  UNL     1       0.376  -1.812  -1.758  1.00  0.00           O  
HETATM   22  C14 UNL     1       2.620  -1.569  -0.922  1.00  0.00           C  
HETATM   23  H1  UNL     1       7.591  -0.498  -1.740  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.332  -0.538  -2.036  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.592   0.601  -0.695  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.378  -1.289   0.937  1.00  0.00           H  
HETATM   27  H5  UNL     1       5.118  -2.396  -0.496  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.764   0.325   1.558  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.390   0.940   1.684  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.546   1.303   1.626  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.061  -0.238   2.077  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.624  -1.329   0.089  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.922  -1.165  -0.609  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.876  -3.117   0.425  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.063   2.001   1.185  1.00  0.00           H  
HETATM   36  H14 UNL     1      -5.898   0.661   0.675  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.861   0.736  -1.347  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.511   2.600  -1.420  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.981   2.828   0.660  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.973   3.232  -1.217  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.601  -1.564  -1.713  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.983  -2.286  -1.664  1.00  0.00           H  
CONECT    1    2   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5    5   22
CONECT    5    6   28
CONECT    6    7    7   29
CONECT    7    8   20
CONECT    8    9
CONECT    9   10   18   30
CONECT   10   11
CONECT   11   12   14   31
CONECT   12   13   32   33
CONECT   13   34
CONECT   14   15   16   35
CONECT   15   36
CONECT   16   17   18   37
CONECT   17   38
CONECT   18   19   39
CONECT   19   40
CONECT   20   21   22   22
CONECT   21   41
CONECT   22   42
END

HMDB0303789
     RDKit          3D
Hydroxytyrosol 4'-O-glucoside
 42 43  0  0  0  0  0  0  0  0999 V2000
    7.0832   -0.8315   -0.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341   -0.4330   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865   -1.3592   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444   -1.0193   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -0.1168    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299    0.2319    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -0.3196    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.0440    0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    0.8259    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    0.1060    1.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948   -0.0054    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343   -1.2389    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -2.3937    1.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    1.1379    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408    0.8063   -0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    1.5557   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    2.7019   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    1.9244    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    2.2793   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -1.2350   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -1.8118   -1.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -1.5687   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911   -0.4979   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -0.5383   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922    0.6015   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -1.2886    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -2.3964   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635    0.3251    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    0.9403    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    1.3026    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -0.2379    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   -1.3294    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -1.1646   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -3.1166    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    2.0011    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8980    0.6612    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    0.7359   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108    2.6003   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    2.8282    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    3.2316   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -1.5640   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -2.2861   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  2  0
 22  4  1  0
 18  9  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₀O₈

Average Molecular Weight

316.3038

Monoisotopic Molecular Weight

316.115817616

IUPAC Name

2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCCC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2

InChI Key

JVOQYXVFJHETKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Tyrosol derivative
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Olive (FooDB: FOOD00121)

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	-1.4	ALOGPS
logP	-1.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	9.85	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.74 m³·mol⁻¹	ChemAxon
Polarizability	30.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	173.649	32859911
AllCCS	[M+H-H2O]+	170.555	32859911
AllCCS	[M+Na]+	177.331	32859911
AllCCS	[M+NH4]+	176.51	32859911
AllCCS	[M-H]-	170.884	32859911
AllCCS	[M+Na-2H]-	170.965	32859911
AllCCS	[M+HCOO]-	171.18	32859911
DeepCCS	[M+H]+	176.118	30932474
DeepCCS	[M-H]-	173.76	30932474
DeepCCS	[M-2H]-	206.646	30932474
DeepCCS	[M+Na]+	182.212	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxytyrosol 4'-O-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3485.7	Semi standard non polar	33892256
Hydroxytyrosol 4'-O-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3421.0	Standard non polar	33892256
Hydroxytyrosol 4'-O-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3770.1	Standard polar	33892256
Hydroxytyrosol 4'-O-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3672.9	Semi standard non polar	33892256
Hydroxytyrosol 4'-O-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3495.4	Standard non polar	33892256
Hydroxytyrosol 4'-O-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3557.8	Standard polar	33892256
Hydroxytyrosol 4'-O-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3705.7	Semi standard non polar	33892256
Hydroxytyrosol 4'-O-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3551.9	Standard non polar	33892256
Hydroxytyrosol 4'-O-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3576.4	Standard polar	33892256
Hydroxytyrosol 4'-O-glucoside,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3885.5	Semi standard non polar	33892256
Hydroxytyrosol 4'-O-glucoside,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3587.8	Standard non polar	33892256
Hydroxytyrosol 4'-O-glucoside,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3386.0	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 - Hydroxytyrosol 4'-O-glucoside 10V, Positive-QTOF	splash10-0ap1-0942000000-ebb5ca8946a5e07502fa	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-O-glucoside 20V, Positive-QTOF	splash10-052r-0900000000-06d092247d3a9645384b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-O-glucoside 40V, Positive-QTOF	splash10-052r-2900000000-59851a0518d77bbdc55e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-O-glucoside 10V, Negative-QTOF	splash10-0gb9-0946000000-5986aeceb5e7007e1770	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-O-glucoside 20V, Negative-QTOF	splash10-0uki-0920000000-c51ac4dbda8064e68994	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-O-glucoside 40V, Negative-QTOF	splash10-0zmr-2900000000-e3f2a786c9d01a7d5b2c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-O-glucoside 10V, Positive-QTOF	splash10-000i-0921000000-5d673e3310f38caf789e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-O-glucoside 20V, Positive-QTOF	splash10-000i-0910000000-0dd558124920bb94f75b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-O-glucoside 40V, Positive-QTOF	splash10-0avr-1910000000-84682292885fe6fd8275	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-O-glucoside 10V, Negative-QTOF	splash10-014i-0119000000-78801adf973df70bd1f6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-O-glucoside 20V, Negative-QTOF	splash10-000i-1961000000-0b696dd96d0335a88719	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytyrosol 4'-O-glucoside 40V, Negative-QTOF	splash10-00dr-3900000000-de90fb71cce3a15c46f0	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

FDB021686

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

14158111

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 Hydroxytyrosol 4'-O-glucoside (HMDB0303789)

MOL for HMDB0303789 (Hydroxytyrosol 4'-O-glucoside)

3D MOL for HMDB0303789 (Hydroxytyrosol 4'-O-glucoside)

3D SDF for HMDB0303789 (Hydroxytyrosol 4'-O-glucoside)

3D-SDF for HMDB0303789 (Hydroxytyrosol 4'-O-glucoside)

PDB for HMDB0303789 (Hydroxytyrosol 4'-O-glucoside)

3D PDB for HMDB0303789 (Hydroxytyrosol 4'-O-glucoside)

SMILES for HMDB0303789 (Hydroxytyrosol 4'-O-glucoside)

INCHI for HMDB0303789 (Hydroxytyrosol 4'-O-glucoside)

Structure for HMDB0303789 (Hydroxytyrosol 4'-O-glucoside)

3D Structure for HMDB0303789 (Hydroxytyrosol 4'-O-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra