MiMeDB: Showing metabocard for (3R)-3-Hydroxyacyl-[acyl-carrier protein] (MMDBc0031945)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:56:02 UTC

Update Date

2022-08-31 18:26:40 UTC

Metabolite ID

MMDBc0031945

Metabolite Identification

Common Name

(3R)-3-Hydroxyacyl-[acyl-carrier protein]

Description

An acyl-[acyl-carrier protein] where the acyl group is substituted at the pro-3R position by a hydroxy group

Structure

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

HMDB0029263
     RDKit          3D
3,7-Dimethylquercetin
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.9789    1.3528    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    1.6230    1.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    0.9197    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -0.0510    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110   -0.8115   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -1.7573   -1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -0.5719   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -1.2790   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808   -2.1649   -2.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158   -0.9892   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   -1.7232   -1.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -2.9563   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -0.0114   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    0.4076   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    1.2349    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975    1.7017    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675    1.3791    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0556    1.8409    0.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    0.5684   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5806    0.2289   -1.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    0.0916   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    0.6425    0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189    0.4201    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    1.1463    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    0.3802    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5813    2.1336    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    1.3552    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567   -0.2580    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -2.3643   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -2.7993   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -3.6867   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104   -3.3187   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    1.5114    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    2.3398    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1747    2.4340    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795   -0.3630   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -0.5123   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548    1.9065    1.8098 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 23  7  1  0
 21 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 20 36  1  0
 21 37  1  0
 24 38  1  0
M  END


  Mrv0541 02241212092D          

 24 26  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4043    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 12 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031945

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC2=C(C(O)=C1)C(=O)C(OC)=C(O2)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3

> <INCHI_KEY>
LUJAXSNNYBCFEE-UHFFFAOYSA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.2889

> <EXACT_MASS>
330.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.496460919082196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.4150209093333332

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.770739872200133

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.144635514294771

> <JCHEM_PKA_STRONGEST_BASIC>
-4.567943663018915

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
86.09570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DTHF

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029263
     RDKit          3D
3,7-Dimethylquercetin
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.9789    1.3528    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    1.6230    1.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    0.9197    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -0.0510    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110   -0.8115   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -1.7573   -1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -0.5719   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -1.2790   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808   -2.1649   -2.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158   -0.9892   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   -1.7232   -1.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -2.9563   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -0.0114   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    0.4076   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    1.2349    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975    1.7017    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675    1.3791    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0556    1.8409    0.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    0.5684   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5806    0.2289   -1.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    0.0916   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    0.6425    0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189    0.4201    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    1.1463    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    0.3802    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5813    2.1336    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    1.3552    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567   -0.2580    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -2.3643   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -2.7993   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -3.6867   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104   -3.3187   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    1.5114    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    2.3398    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1747    2.4340    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795   -0.3630   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -0.5123   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548    1.9065    1.8098 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 23  7  1  0
 21 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 20 36  1  0
 21 37  1  0
 24 38  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     -11.687   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.021   2.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.021   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.687   0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.353   0.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.353   2.516   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.020   3.286   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.020   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.686   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.686   2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.352   3.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.019   5.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.352   4.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.019   2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.685   3.286   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.685   4.826   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.020  -1.334   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.352   0.206   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -14.354   3.286   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -11.687  -1.334   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.019   7.136   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.351   5.596   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.019   0.976   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.688   2.516   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9    7   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   21                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   22                                                  
CONECT   17    8                                                            
CONECT   18    9   23                                                       
CONECT   19    2   24                                                       
CONECT   20    4                                                            
CONECT   21   12                                                            
CONECT   22   16                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0029263
HETATM    1  C1  UNL     1       5.979   1.353   1.726  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.596   1.623   1.830  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.665   0.920   1.074  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.095  -0.051   0.216  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.211  -0.811  -0.587  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.753  -1.757  -1.410  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.864  -0.572  -0.509  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.955  -1.279  -1.263  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.281  -2.165  -2.052  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.416  -0.989  -1.138  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.317  -1.723  -1.908  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.819  -2.956  -1.394  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.779  -0.011  -0.271  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.153   0.408  -0.031  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.436   1.235   1.062  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.697   1.702   1.327  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.768   1.379   0.525  1.00  0.00           C  
HETATM   18  O5  UNL     1      -6.056   1.841   0.777  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.512   0.568  -0.553  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.581   0.229  -1.379  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.222   0.092  -0.825  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.143   0.643   0.437  1.00  0.00           O  
HETATM   23  C16 UNL     1       1.419   0.420   0.367  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.320   1.146   1.141  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.252   0.380   2.171  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.581   2.134   2.233  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.290   1.355   0.657  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.157  -0.258   0.138  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.336  -2.364  -2.021  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.796  -2.799  -0.900  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.938  -3.687  -2.221  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.110  -3.319  -0.626  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.609   1.511   1.723  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.882   2.340   2.181  1.00  0.00           H  
HETATM   35  H11 UNL     1      -6.175   2.434   1.587  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.479  -0.363  -2.194  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.107  -0.512  -1.701  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.955   1.906   1.810  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   28
CONECT    5    6    7    7
CONECT    6   29
CONECT    7    8   23
CONECT    8    9    9   10
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   30   31   32
CONECT   13   14   22
CONECT   14   15   15   21
CONECT   15   16   33
CONECT   16   17   17   34
CONECT   17   18   19
CONECT   18   35
CONECT   19   20   21   21
CONECT   20   36
CONECT   21   37
CONECT   22   23
CONECT   23   24   24
CONECT   24   38
END

HMDB0029263
     RDKit          3D
3,7-Dimethylquercetin
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.9789    1.3528    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    1.6230    1.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    0.9197    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -0.0510    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110   -0.8115   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -1.7573   -1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -0.5719   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -1.2790   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808   -2.1649   -2.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158   -0.9892   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   -1.7232   -1.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -2.9563   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -0.0114   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    0.4076   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    1.2349    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975    1.7017    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675    1.3791    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0556    1.8409    0.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    0.5684   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5806    0.2289   -1.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    0.0916   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    0.6425    0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189    0.4201    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    1.1463    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    0.3802    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5813    2.1336    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    1.3552    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567   -0.2580    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -2.3643   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -2.7993   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -3.6867   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104   -3.3187   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    1.5114    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    2.3398    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1747    2.4340    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795   -0.3630   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -0.5123   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548    1.9065    1.8098 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 23  7  1  0
 21 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 20 36  1  0
 21 37  1  0
 24 38  1  0
M  END

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone	ChEBI
3,7-Di-O-methylquercetin	ChEBI
3,7-O-Dimethylquercetin	ChEBI
3',4',5-Trihydroxy-3,7-dimethoxyflavone	Kegg
5,3',4'-Trihydroxy-3,7-dimethoxyflavone	HMDB
DTHF	MeSH, HMDB
Quercetin 3,7-dimethyl ether	MeSH, HMDB
3,7-Dimethoxy-5,3',4'-trihydroxyflavone	MeSH, HMDB

Molecular Formula

C₁₇H₁₄O₇

Average Mass

330.2889

Monoisotopic Mass

330.073952802

IUPAC Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one

Traditional Name

DTHF

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(O)=C1)C(=O)C(OC)=C(O2)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3

InChI Key

LUJAXSNNYBCFEE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

7-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
Hydroxyflavonoid
4'-hydroxyflavonoid
Flavone
5-hydroxyflavonoid
3-methoxychromone
Chromone
Benzopyran
1-benzopyran
Anisole
Catechol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

trihydroxyflavone (CHEBI:18010 )
dimethoxyflavone (CHEBI:18010 )
flavonols (C01265 )
Flavones and Flavonols (LMPK12112731 )
a flavonol derivative (345-TRIHYDROXY-37-DIMETHOXYFLAVONE )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.063 g/L	ALOGPS
logP	3	ALOGPS
logP	2.42	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.14	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.1 m³·mol⁻¹	ChemAxon
Polarizability	32.5 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0978000000-eeeff56fb07662694cef	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00e9-1190860000-e381be0098428c86c795	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Positive	splash10-014i-0049000000-ee6942808d682ae1f3f4	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Negative	splash10-022m-0091000000-0d430711ff8041f6baf4	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-b1b9025659457ed1c2c0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0129000000-faaeae6327674303ed20	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-6891000000-4f270f5e3fc12be0a7ac	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-8cd703229266c3a33f65	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0039000000-1977dde9a80a0de7ba30	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-4952000000-b4428d310259a1a06026	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-94df14feb4c3b9732e12	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0319000000-9cda16d3aabdabf66a2a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-1931000000-741486570aa31ac08c1f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0009000000-3e4ce50ed30364f443a3	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1904000000-359a272df31c1dee1bd3	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Data Source	Reference
Food	FooDB	31437929
Food	FooDB	31437929
Food	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0029263

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

345-TRIHYDROXY-37-DIMETHOXYFLAVONE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280417

PDB ID

Not Available

ChEBI ID

18010

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for (3R)-3-Hydroxyacyl-[acyl-carrier protein] (MMDBc0031945)

MOL for #<Metabolite:0x00007f46906e5108>

3D MOL for #<Metabolite:0x00007f46906e5108>

3D SDF for #<Metabolite:0x00007f46906e5108>

3D-SDF for #<Metabolite:0x00007f46906e5108>

PDB for #<Metabolite:0x00007f46906e5108>

3D PDB for #<Metabolite:0x00007f46906e5108>

SMILES for #<Metabolite:0x00007f46906e5108>

INCHI for #<Metabolite:0x00007f46906e5108>

Structure for #<Metabolite:0x00007f46906e5108>

3D Structure for #<Metabolite:0x00007f46906e5108>