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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:33:37 UTC

Update Date

2022-03-07 02:53:51 UTC

HMDB ID

HMDB0033797

Secondary Accession Numbers

HMDB33797

Metabolite Identification

Common Name

Olivin

Description

Olivin belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Olivin has been detected, but not quantified in, olives (Olea europaea). This could make olivin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Olivin.

Structure

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

HMDB0033797
     RDKit          3D
Olivin
 39 40  0  0  0  0  0  0  0  0999 V2000
    4.8850   -2.7217    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677   -1.4362    0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -0.5682   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -0.9635   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -0.0807   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -0.5390   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    0.1200   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.3028    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -0.4136   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -1.5761   -0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -0.0501    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    1.1247    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    2.1347    0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    1.3657    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    0.4456    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9004    0.6558    1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3305   -0.7359    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   -1.0244   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -2.2182   -0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    1.1837   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    1.5542   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    0.6933   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394    1.0313   -0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -3.3179   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -2.5552    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919   -3.2020    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -1.9339   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   -1.4141   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    1.2660    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    1.2407    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    2.2549   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    2.9957    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181    2.3309    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6482    1.0733    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861   -1.5191    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -2.8346   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    1.8431   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    2.5561   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746    1.9316   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 18 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
M  END

  Mrv0541 05061307222D          

 23 24  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 17  2  0  0  0  0
 23  2  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033797

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C(/C)C(=O)C2=C(O)C=C(O)C=C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O6/c1-9(5-10-3-4-12(19)15(6-10)23-2)17(22)16-13(20)7-11(18)8-14(16)21/h3-8,18-21H,1-2H3/b9-5+

> <INCHI_KEY>
MBDHLQKZIVIDEY-WEVVVXLNSA-N

> <FORMULA>
C17H16O6

> <MOLECULAR_WEIGHT>
316.3053

> <EXACT_MASS>
316.094688244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.694299464135987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-methyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
4.2139432459999995

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.83201405557703

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.750387222994072

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893238398256509

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
85.62089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-methyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033797
     RDKit          3D
Olivin
 39 40  0  0  0  0  0  0  0  0999 V2000
    4.8850   -2.7217    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677   -1.4362    0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -0.5682   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -0.9635   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -0.0807   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -0.5390   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    0.1200   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.3028    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -0.4136   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -1.5761   -0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -0.0501    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    1.1247    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    2.1347    0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    1.3657    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    0.4456    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9004    0.6558    1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3305   -0.7359    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   -1.0244   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -2.2182   -0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    1.1837   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    1.5542   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    0.6933   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394    1.0313   -0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -3.3179   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -2.5552    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919   -3.2020    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -1.9339   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   -1.4141   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    1.2660    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    1.2407    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    2.2549   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    2.9957    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181    2.3309    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6482    1.0733    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861   -1.5191    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -2.8346   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    1.8431   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    2.5561   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746    1.9316   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 18 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   23                                                            
CONECT    3    4   10                                                       
CONECT    4    3   12                                                       
CONECT    5    9   10                                                       
CONECT    6   10   15                                                       
CONECT    7   11   13                                                       
CONECT    8   11   14                                                       
CONECT    9    1    5   17                                                  
CONECT   10    3    5    6                                                  
CONECT   11    7    8   18                                                  
CONECT   12    4   15   19                                                  
CONECT   13    7   16   20                                                  
CONECT   14    8   16   21                                                  
CONECT   15    6   12   23                                                  
CONECT   16   13   14   17                                                  
CONECT   17    9   16   22                                                  
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   17                                                            
CONECT   23    2   15                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0033797
HETATM    1  C1  UNL     1       4.885  -2.722   0.576  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.268  -1.436   0.136  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.303  -0.568  -0.326  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.994  -0.964  -0.353  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.016  -0.081  -0.821  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.651  -0.539  -0.902  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.368   0.120  -0.275  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.055   1.303   0.475  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.683  -0.414  -0.350  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.697  -1.576  -0.990  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.011  -0.050   0.075  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.336   1.125   0.692  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.404   2.135   0.877  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.627   1.366   1.158  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.617   0.446   1.016  1.00  0.00           C  
HETATM   16  O4  UNL     1      -6.900   0.656   1.466  1.00  0.00           O  
HETATM   17  C13 UNL     1      -5.331  -0.736   0.403  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.046  -1.024  -0.081  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.884  -2.218  -0.665  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.423   1.184  -1.248  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.737   1.554  -1.211  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.690   0.693  -0.754  1.00  0.00           C  
HETATM   23  O6  UNL     1       6.039   1.031  -0.700  1.00  0.00           O  
HETATM   24  H1  UNL     1       4.388  -3.318  -0.214  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.137  -2.555   1.399  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.792  -3.202   0.991  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.679  -1.934  -0.025  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.433  -1.414  -1.469  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.272   1.266   1.567  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.200   1.241   0.676  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.043   2.255  -0.019  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.583   2.996   1.321  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.818   2.331   1.648  1.00  0.00           H  
HETATM   34  H11 UNL     1      -7.648   1.073   0.932  1.00  0.00           H  
HETATM   35  H12 UNL     1      -6.086  -1.519   0.257  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.339  -2.835  -1.093  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.632   1.843  -1.616  1.00  0.00           H  
HETATM   38  H15 UNL     1       3.995   2.556  -1.558  1.00  0.00           H  
HETATM   39  H16 UNL     1       6.375   1.932  -0.996  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   27
CONECT    5    6   20   20
CONECT    6    7    7   28
CONECT    7    8    9
CONECT    8   29   30   31
CONECT    9   10   10   11
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   32
CONECT   14   15   15   33
CONECT   15   16   17
CONECT   16   34
CONECT   17   18   18   35
CONECT   18   19
CONECT   19   36
CONECT   20   21   37
CONECT   21   22   22   38
CONECT   22   23
CONECT   23   39
END

HMDB0033797
     RDKit          3D
Olivin
 39 40  0  0  0  0  0  0  0  0999 V2000
    4.8850   -2.7217    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677   -1.4362    0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -0.5682   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -0.9635   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -0.0807   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -0.5390   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    0.1200   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.3028    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -0.4136   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -1.5761   -0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -0.0501    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    1.1247    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    2.1347    0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    1.3657    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    0.4456    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9004    0.6558    1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3305   -0.7359    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   -1.0244   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -2.2182   -0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    1.1837   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    1.5542   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    0.6933   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394    1.0313   -0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -3.3179   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -2.5552    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919   -3.2020    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -1.9339   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   -1.4141   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    1.2660    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    1.2407    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    2.2549   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    2.9957    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181    2.3309    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6482    1.0733    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861   -1.5191    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -2.8346   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    1.8431   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    2.5561   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746    1.9316   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 18 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',4,4',6-Tetrahydroxy-3-methoxy-a-methylchalcone	HMDB
3-(4-Hydroxy-3-methoxyphenyl)-2-methyl-1-(2,4,6-trihydroxyphenyl)-2-propen-1-one	HMDB

Chemical Formula

C₁₇H₁₆O₆

Average Molecular Weight

316.3053

Monoisotopic Molecular Weight

316.094688244

IUPAC Name

(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-methyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

Traditional Name

(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-methyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C(/C)C(=O)C2=C(O)C=C(O)C=C2O)=C1

InChI Identifier

InChI=1S/C17H16O6/c1-9(5-10-3-4-12(19)15(6-10)23-2)17(22)16-13(20)7-11(18)8-14(16)21/h3-8,18-21H,1-2H3/b9-5+

InChI Key

MBDHLQKZIVIDEY-WEVVVXLNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxychalcones

Alternative Parents

Substituents

2'-hydroxychalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Acylphloroglucinol derivative
Methoxyphenol
Phenylpropane
Phloroglucinol derivative
Benzenetriol
Phenoxy compound
Phenol ether
Anisole
Aryl ketone
Benzoyl
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Alpha,beta-unsaturated ketone
Enone
Vinylogous acid
Acryloyl-group
Ketone
Ether
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0033797)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.051 g/L	ALOGPS
logP	2.94	ALOGPS
logP	4.21	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.75	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	85.62 m³·mol⁻¹	ChemAxon
Polarizability	31.69 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]+	183.647	30932474
DeepCCS	[M-H]-	181.289	30932474
DeepCCS	[M-2H]-	215.417	30932474
DeepCCS	[M+Na]+	191.28	30932474
AllCCS	[M+H]+	174.1	32859911
AllCCS	[M+H-H2O]+	170.6	32859911
AllCCS	[M+NH4]+	177.4	32859911
AllCCS	[M+Na]+	178.4	32859911
AllCCS	[M-H]-	173.6	32859911
AllCCS	[M+Na-2H]-	173.2	32859911
AllCCS	[M+HCOO]-	173.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Olivin	COC1=C(O)C=CC(\C=C(/C)C(=O)C2=C(O)C=C(O)C=C2O)=C1	4864.5	Standard polar	33892256
Olivin	COC1=C(O)C=CC(\C=C(/C)C(=O)C2=C(O)C=C(O)C=C2O)=C1	2993.8	Standard non polar	33892256
Olivin	COC1=C(O)C=CC(\C=C(/C)C(=O)C2=C(O)C=C(O)C=C2O)=C1	3066.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Olivin,1TMS,isomer #1	COC1=CC(/C=C(\C)C(=O)C2=C(O)C=C(O)C=C2O)=CC=C1O[Si](C)(C)C	3064.6	Semi standard non polar	33892256
Olivin,1TMS,isomer #2	COC1=CC(/C=C(\C)C(=O)C2=C(O)C=C(O)C=C2O[Si](C)(C)C)=CC=C1O	2995.2	Semi standard non polar	33892256
Olivin,1TMS,isomer #3	COC1=CC(/C=C(\C)C(=O)C2=C(O)C=C(O[Si](C)(C)C)C=C2O)=CC=C1O	3059.7	Semi standard non polar	33892256
Olivin,2TMS,isomer #1	COC1=CC(/C=C(\C)C(=O)C2=C(O)C=C(O)C=C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2940.5	Semi standard non polar	33892256
Olivin,2TMS,isomer #2	COC1=CC(/C=C(\C)C(=O)C2=C(O)C=C(O[Si](C)(C)C)C=C2O)=CC=C1O[Si](C)(C)C	2983.9	Semi standard non polar	33892256
Olivin,2TMS,isomer #3	COC1=CC(/C=C(\C)C(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)=CC=C1O	2923.9	Semi standard non polar	33892256
Olivin,2TMS,isomer #4	COC1=CC(/C=C(\C)C(=O)C2=C(O)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=CC=C1O	2959.4	Semi standard non polar	33892256
Olivin,3TMS,isomer #1	COC1=CC(/C=C(\C)C(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2915.6	Semi standard non polar	33892256
Olivin,3TMS,isomer #2	COC1=CC(/C=C(\C)C(=O)C2=C(O)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2931.1	Semi standard non polar	33892256
Olivin,3TMS,isomer #3	COC1=CC(/C=C(\C)C(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=CC=C1O	2934.6	Semi standard non polar	33892256
Olivin,4TMS,isomer #1	COC1=CC(/C=C(\C)C(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2977.9	Semi standard non polar	33892256
Olivin,1TBDMS,isomer #1	COC1=CC(/C=C(\C)C(=O)C2=C(O)C=C(O)C=C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3366.9	Semi standard non polar	33892256
Olivin,1TBDMS,isomer #2	COC1=CC(/C=C(\C)C(=O)C2=C(O)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3320.2	Semi standard non polar	33892256
Olivin,1TBDMS,isomer #3	COC1=CC(/C=C(\C)C(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C2O)=CC=C1O	3364.9	Semi standard non polar	33892256
Olivin,2TBDMS,isomer #1	COC1=CC(/C=C(\C)C(=O)C2=C(O)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3538.5	Semi standard non polar	33892256
Olivin,2TBDMS,isomer #2	COC1=CC(/C=C(\C)C(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3583.9	Semi standard non polar	33892256
Olivin,2TBDMS,isomer #3	COC1=CC(/C=C(\C)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3526.4	Semi standard non polar	33892256
Olivin,2TBDMS,isomer #4	COC1=CC(/C=C(\C)C(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3533.7	Semi standard non polar	33892256
Olivin,3TBDMS,isomer #1	COC1=CC(/C=C(\C)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3712.7	Semi standard non polar	33892256
Olivin,3TBDMS,isomer #2	COC1=CC(/C=C(\C)C(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3719.3	Semi standard non polar	33892256
Olivin,3TBDMS,isomer #3	COC1=CC(/C=C(\C)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3737.7	Semi standard non polar	33892256
Olivin,4TBDMS,isomer #1	COC1=CC(/C=C(\C)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3917.3	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 - Olivin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0922000000-352887ea18a4910637e3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olivin GC-MS (4 TMS) - 70eV, Positive	splash10-000l-1010090000-99e574235f350e7932f1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olivin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olivin 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 - Olivin 10V, Positive-QTOF	splash10-014i-0529000000-2dfe6a69a4c70df67672	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olivin 20V, Positive-QTOF	splash10-0gbl-0922000000-57aa8b59288638e0bc1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olivin 40V, Positive-QTOF	splash10-0iki-1900000000-016b8f928c973310d5cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olivin 10V, Negative-QTOF	splash10-014i-0209000000-4a74656b7a91c8e67c01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olivin 20V, Negative-QTOF	splash10-004i-0911000000-a943e7a5ea47884fafd9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olivin 40V, Negative-QTOF	splash10-0fb9-1920000000-7ec8650457b46bc906ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olivin 10V, Positive-QTOF	splash10-06rl-0911000000-d014647c0d036b222e88	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olivin 20V, Positive-QTOF	splash10-0a4i-0900000000-dbec2c3502651069c557	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olivin 40V, Positive-QTOF	splash10-1000-4900000000-54043a4b2cb695c63688	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olivin 10V, Negative-QTOF	splash10-014i-0009000000-a5811c0f9e3fc0f9d174	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olivin 20V, Negative-QTOF	splash10-0g05-0971000000-92695cf2f6883174ab1f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olivin 40V, Negative-QTOF	splash10-0006-9750000000-10876de764b875e7603e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB011957

KNApSAcK ID

C00024006

Chemspider ID

30777032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751488

PDB ID

Not Available

ChEBI ID

52512

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Olivin (HMDB0033797)

MOL for HMDB0033797 (Olivin)

3D MOL for HMDB0033797 (Olivin)

3D SDF for HMDB0033797 (Olivin)

3D-SDF for HMDB0033797 (Olivin)

PDB for HMDB0033797 (Olivin)

3D PDB for HMDB0033797 (Olivin)

SMILES for HMDB0033797 (Olivin)

INCHI for HMDB0033797 (Olivin)

Structure for HMDB0033797 (Olivin)

3D Structure for HMDB0033797 (Olivin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra