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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:26:00 UTC

Update Date

2021-09-26 23:06:17 UTC

HMDB ID

HMDB0253205

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Homoeriodictyol

Description

Homoeriodictyol belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. Homoeriodictyol has been detected, but not quantified in, corianders (Coriandrum sativum). This could make homoeriodictyol a potential biomarker for the consumption of these foods. Homoeriodictyol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Homoeriodictyol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Homoeriodictyol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Homoeriodictyol 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

HMDB0253205
     RDKit          3D
Homoeriodictyol
 36 38  0  0  0  0  0  0  0  0999 V2000
    4.8397    1.8545    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    0.7837    0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    0.1351   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    0.4875    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.1505   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    0.2553    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -0.6571    1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586   -0.7724    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.3158    2.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -0.2936    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -0.3740    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845   -0.9443    1.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    0.0813   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245    0.6352   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879    1.0968   -2.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    0.7173   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    0.2582   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    0.3286   -0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.1724   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152   -1.5428   -1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -0.8933   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -1.2528   -1.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353    1.5365    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    2.6717    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391    2.2141    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    1.3049    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    1.3069    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526   -0.1964    2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -1.6672    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6656   -1.0312    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0833    0.0258   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    1.5022   -3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011    1.1509   -2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207   -1.7298   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901   -2.3485   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -2.0047   -2.2351 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 18  6  1  0
 17 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 19 34  1  0
 20 35  1  0
 22 36  1  0
M  END

  Mrv1652309171701512D          

 22 24  0  0  0  0            999 V2000
    7.8592   -0.4125    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.4302   -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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  2  0  0  0  0
 15  6  2  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21  1  1  0  0  0  0
 21 14  1  0  0  0  0
 22 13  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253205

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3

> <INCHI_KEY>
FTODBIPDTXRIGS-UHFFFAOYSA-N

> <FORMULA>
C16H14O6

> <MOLECULAR_WEIGHT>
302.2788

> <EXACT_MASS>
302.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.178517278278925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.6774367846666665

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.367148821573942

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.862897701144629

> <JCHEM_PKA_STRONGEST_BASIC>
-4.620038760270414

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
77.753

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253205
     RDKit          3D
Homoeriodictyol
 36 38  0  0  0  0  0  0  0  0999 V2000
    4.8397    1.8545    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    0.7837    0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    0.1351   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    0.4875    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.1505   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    0.2553    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -0.6571    1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586   -0.7724    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.3158    2.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -0.2936    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -0.3740    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845   -0.9443    1.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    0.0813   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245    0.6352   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879    1.0968   -2.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    0.7173   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    0.2582   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    0.3286   -0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.1724   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152   -1.5428   -1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -0.8933   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -1.2528   -1.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353    1.5365    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    2.6717    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391    2.2141    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    1.3049    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    1.3069    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526   -0.1964    2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -1.6672    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6656   -1.0312    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0833    0.0258   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    1.5022   -3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011    1.1509   -2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207   -1.7298   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901   -2.3485   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -2.0047   -2.2351 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 18  6  1  0
 17 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 19 34  1  0
 20 35  1  0
 22 36  1  0
M  END

HEADER    PROTEIN                                 17-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-17         0                                  
HETATM    1  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2    3    8                                                       
CONECT    3    2   10                                                       
CONECT    4    8   14                                                       
CONECT    5    9   11                                                       
CONECT    6    9   15                                                       
CONECT    7   12   13                                                       
CONECT    8    2    4   13                                                  
CONECT    9    5    6   17                                                  
CONECT   10    3   14   18                                                  
CONECT   11    5   16   19                                                  
CONECT   12    7   16   20                                                  
CONECT   13    7    8   22                                                  
CONECT   14    4   10   21                                                  
CONECT   15    6   16   22                                                  
CONECT   16   11   12   15                                                  
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21    1   14                                                       
CONECT   22   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0253205
HETATM    1  C1  UNL     1       4.840   1.855   1.194  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.934   0.784   0.243  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.776   0.135  -0.163  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.524   0.487   0.320  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.379  -0.150  -0.079  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.069   0.255   0.459  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.400  -0.657   1.565  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.859  -0.772   1.643  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.369  -1.316   2.656  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.770  -0.294   0.612  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.145  -0.374   0.728  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.684  -0.944   1.895  1.00  0.00           O  
HETATM   13  C10 UNL     1      -5.002   0.081  -0.252  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.424   0.635  -1.383  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.288   1.097  -2.376  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.049   0.717  -1.502  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.203   0.258  -0.515  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.831   0.329  -0.610  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.462  -1.172  -0.986  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.715  -1.543  -1.485  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.851  -0.893  -1.075  1.00  0.00           C  
HETATM   22  O6  UNL     1       5.100  -1.253  -1.564  1.00  0.00           O  
HETATM   23  H1  UNL     1       4.235   1.536   2.081  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.302   2.672   0.701  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.839   2.214   1.480  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.497   1.305   1.039  1.00  0.00           H  
HETATM   27  H5  UNL     1       0.169   1.307   0.860  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.053  -0.196   2.526  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.039  -1.667   1.517  1.00  0.00           H  
HETATM   30  H8  UNL     1      -5.666  -1.031   2.038  1.00  0.00           H  
HETATM   31  H9  UNL     1      -6.083   0.026  -0.177  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.910   1.502  -3.206  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.601   1.151  -2.388  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.621  -1.730  -1.357  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.790  -2.349  -2.201  1.00  0.00           H  
HETATM   36  H14 UNL     1       5.193  -2.005  -2.235  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   26
CONECT    5    6   19   19
CONECT    6    7   18   27
CONECT    7    8   28   29
CONECT    8    9    9   10
CONECT   10   11   11   17
CONECT   11   12   13
CONECT   12   30
CONECT   13   14   14   31
CONECT   14   15   16
CONECT   15   32
CONECT   16   17   17   33
CONECT   17   18
CONECT   19   20   34
CONECT   20   21   21   35
CONECT   21   22
CONECT   22   36
END

HMDB0253205
     RDKit          3D
Homoeriodictyol
 36 38  0  0  0  0  0  0  0  0999 V2000
    4.8397    1.8545    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    0.7837    0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    0.1351   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    0.4875    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.1505   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    0.2553    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -0.6571    1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586   -0.7724    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.3158    2.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -0.2936    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -0.3740    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845   -0.9443    1.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    0.0813   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245    0.6352   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879    1.0968   -2.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    0.7173   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    0.2582   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    0.3286   -0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.1724   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152   -1.5428   -1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -0.8933   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -1.2528   -1.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353    1.5365    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    2.6717    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391    2.2141    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    1.3049    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    1.3069    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526   -0.1964    2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -1.6672    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6656   -1.0312    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0833    0.0258   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    1.5022   -3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011    1.1509   -2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207   -1.7298   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901   -2.3485   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -2.0047   -2.2351 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 18  6  1  0
 17 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 19 34  1  0
 20 35  1  0
 22 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₄O₆

Average Molecular Weight

302.2788

Monoisotopic Molecular Weight

302.07903818

IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3

InChI Key

FTODBIPDTXRIGS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3'-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
Flavanone
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
Chromone
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Methoxybenzene
Aryl alkyl ketone
Anisole
Phenol ether
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0130319)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.53	ALOGPS
logP	2.68	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.86	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.75 m³·mol⁻¹	ChemAxon
Polarizability	30.18 Å³	ChemAxon
Number of Rings	3	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]+	172.64	30932474
DeepCCS	[M-H]-	170.282	30932474
DeepCCS	[M-2H]-	203.489	30932474
DeepCCS	[M+Na]+	178.733	30932474
AllCCS	[M+H]+	170.2	32859911
AllCCS	[M+H-H2O]+	166.6	32859911
AllCCS	[M+NH4]+	173.6	32859911
AllCCS	[M+Na]+	174.5	32859911
AllCCS	[M-H]-	170.6	32859911
AllCCS	[M+Na-2H]-	170.0	32859911
AllCCS	[M+HCOO]-	169.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Homoeriodictyol	COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1	4241.3	Standard polar	33892256
Homoeriodictyol	COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1	2985.9	Standard non polar	33892256
Homoeriodictyol	COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1	2965.7	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 - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (3 TMS) - 70eV, Positive	splash10-0udj-3860980000-8fac7c053d9a3fd38b92	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0891000000-de66d9997441a704bfbb	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Homoeriodictyol 20V, Negative-QTOF	splash10-0udi-0901000000-0c03d0debde409d73271	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Homoeriodictyol 10V, Negative-QTOF	splash10-0udi-0309000000-1e75667c419401d43168	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Homoeriodictyol 10V, Positive-QTOF	splash10-0udi-0329000000-5399ec0a04197add7b5b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Homoeriodictyol 20V, Positive-QTOF	splash10-0ufr-0911000000-683031426af2b0b207db	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Homoeriodictyol 40V, Negative-QTOF	splash10-053r-4900000000-e6ae1ba2ec48b134d744	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Homoeriodictyol 40V, Positive-QTOF	splash10-0udi-0910000000-97254ecbd73f0695e0b2	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoeriodictyol 10V, Positive-QTOF	splash10-0udi-0329000000-2e448e392dd30f2896b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoeriodictyol 20V, Positive-QTOF	splash10-0udi-0944000000-06473a1b9b10bd356e4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoeriodictyol 40V, Positive-QTOF	splash10-0udr-2900000000-94ddc69e26fd02fbdd16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoeriodictyol 10V, Negative-QTOF	splash10-0udi-0109000000-4b13f87245d8593ec837	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoeriodictyol 20V, Negative-QTOF	splash10-0udi-0569000000-a139ca899655d2d70dab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoeriodictyol 40V, Negative-QTOF	splash10-0a4r-3940000000-75faf654e55300c262ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoeriodictyol 10V, Negative-QTOF	splash10-0udi-0009000000-b74362932d87e15c9ce2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoeriodictyol 20V, Negative-QTOF	splash10-0udi-0309000000-4c59007c75c7cf8e5806	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homoeriodictyol 40V, Negative-QTOF	splash10-001i-0900000000-41d817369fa137077c1b	2021-09-22	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

FDB016549

KNApSAcK ID

C00000969

Chemspider ID

2752260

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Homoeriodictyol

METLIN ID

Not Available

PubChem Compound

Not Available

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 Homoeriodictyol (HMDB0253205)

MOL for HMDB0253205 (Homoeriodictyol)

3D MOL for HMDB0253205 (Homoeriodictyol)

3D SDF for HMDB0253205 (Homoeriodictyol)

3D-SDF for HMDB0253205 (Homoeriodictyol)

PDB for HMDB0253205 (Homoeriodictyol)

3D PDB for HMDB0253205 (Homoeriodictyol)

SMILES for HMDB0253205 (Homoeriodictyol)

INCHI for HMDB0253205 (Homoeriodictyol)

Structure for HMDB0253205 (Homoeriodictyol)

3D Structure for HMDB0253205 (Homoeriodictyol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra