MiMeDB: Showing metabocard for Luteolinidin (MMDBc0000665)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:52:15 UTC

Update Date

2022-08-31 06:10:49 UTC

Metabolite ID

MMDBc0000665

Metabolite Identification

Common Name

Luteolinidin

Description

Luteolinidin belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton. Luteolinidin has been detected, but not quantified in, corns (Zea mays). This could make luteolinidin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Luteolinidin.

Structure

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

HMDB0029249
     RDKit          3D
Luteolinidin
 31 33  0  0  0  0  0  0  0  0999 V2000
    4.8749   -1.4771    2.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -0.9169    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -0.3607    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    0.2011   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.7644   -2.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    0.2042   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    0.7569   -1.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    0.7177   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    0.1392   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337    0.0877   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2092   -0.5158    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -0.5917    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -0.0655    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -0.1581    0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332    0.5270   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518    1.0589   -1.7203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565    0.5897   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.3786    0.4578 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.8358   -0.3760    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -0.9340    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991   -1.8965    2.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033   -0.3481   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    1.1769   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    1.2186   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    1.1490   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -0.9348    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -1.0558    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4939    0.2390   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    1.4978   -2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    1.0681   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -1.3865    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  2  0
 18 19  1  0
 19 20  2  0
 20  2  1  0
 19  6  1  0
 17 10  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
 20 31  1  0
M  CHG  1  18   1
M  END


  Mrv0541 02241221462D          

 20 22  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 O   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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  3  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
    2.8579    0.0000    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
    4.2868    0.0000    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  9 20  2  0  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
MMDBc0000665

> <DATABASE_NAME>
MIME

> <SMILES>
OC1=CC2=[O+]C(=CC=C2C(O)=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19)/p+1

> <INCHI_KEY>
GDNIGMNXEKGFIP-UHFFFAOYSA-O

> <FORMULA>
C15H11O5

> <MOLECULAR_WEIGHT>
271.2448

> <EXACT_MASS>
271.060648462

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.27934287380412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.3346999999999998

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.642200949760783

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.579730432589524

> <JCHEM_PKA_STRONGEST_BASIC>
-5.857312343323941

> <JCHEM_POLAR_SURFACE_AREA>
94.06

> <JCHEM_REFRACTIVITY>
82.1322

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
luteolinidin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029249
     RDKit          3D
Luteolinidin
 31 33  0  0  0  0  0  0  0  0999 V2000
    4.8749   -1.4771    2.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -0.9169    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -0.3607    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    0.2011   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.7644   -2.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    0.2042   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    0.7569   -1.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    0.7177   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    0.1392   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337    0.0877   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2092   -0.5158    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -0.5917    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -0.0655    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -0.1581    0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332    0.5270   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518    1.0589   -1.7203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565    0.5897   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.3786    0.4578 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.8358   -0.3760    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -0.9340    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991   -1.8965    2.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033   -0.3481   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    1.1769   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    1.2186   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    1.1490   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -0.9348    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -1.0558    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4939    0.2390   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    1.4978   -2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    1.0681   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -1.3865    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  2  0
 18 19  1  0
 19 20  2  0
 20  2  1  0
 19  6  1  0
 17 10  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
 20 31  1  0
M  CHG  1  18   1
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  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+1
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19    9                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0029249
HETATM    1  O1  UNL     1       4.875  -1.477   2.108  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.021  -0.917   1.141  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.631  -0.361   0.047  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.779   0.201  -0.924  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.378   0.764  -2.030  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.416   0.204  -0.804  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.594   0.757  -1.760  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.223   0.718  -1.560  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.300   0.139  -0.432  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.734   0.088  -0.204  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.209  -0.516   0.966  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.559  -0.592   1.233  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.495  -0.066   0.337  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.862  -0.158   0.636  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.033   0.527  -0.812  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.952   1.059  -1.720  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.657   0.590  -1.056  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.531  -0.379   0.458  1.00  0.00           O1+
HETATM   19  C14 UNL     1       1.836  -0.376   0.333  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.654  -0.934   1.299  1.00  0.00           C  
HETATM   21  H1  UNL     1       4.499  -1.897   2.926  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.703  -0.348  -0.076  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.854   1.177  -2.752  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.967   1.219  -2.656  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.454   1.149  -2.303  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.495  -0.935   1.683  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.949  -1.056   2.135  1.00  0.00           H  
HETATM   28  H8  UNL     1      -6.494   0.239  -0.048  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.608   1.498  -2.571  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.397   1.068  -1.973  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.236  -1.386   2.182  1.00  0.00           H  
CONECT    1    2   21
CONECT    2    3    3   20
CONECT    3    4   22
CONECT    4    5    6    6
CONECT    5   23
CONECT    6    7   19
CONECT    7    8    8   24
CONECT    8    9   25
CONECT    9   10   18   18
CONECT   10   11   11   17
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14   15
CONECT   14   28
CONECT   15   16   17   17
CONECT   16   29
CONECT   17   30
CONECT   18   19
CONECT   19   20   20
CONECT   20   31
END

HMDB0029249
     RDKit          3D
Luteolinidin
 31 33  0  0  0  0  0  0  0  0999 V2000
    4.8749   -1.4771    2.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -0.9169    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -0.3607    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    0.2011   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.7644   -2.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    0.2042   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    0.7569   -1.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    0.7177   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    0.1392   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337    0.0877   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2092   -0.5158    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -0.5917    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -0.0655    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -0.1581    0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332    0.5270   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518    1.0589   -1.7203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565    0.5897   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.3786    0.4578 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.8358   -0.3760    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -0.9340    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991   -1.8965    2.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033   -0.3481   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    1.1769   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    1.2186   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    1.1490   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -0.9348    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -1.0558    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4939    0.2390   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    1.4978   -2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    1.0681   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -1.3865    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  2  0
 18 19  1  0
 19 20  2  0
 20  2  1  0
 19  6  1  0
 17 10  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
 20 31  1  0
M  CHG  1  18   1
M  END

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium(1+), 9ci	HMDB
5,7,3',4'-Tetrahydroxyflavylium	HMDB
Luteolidin	HMDB

Molecular Formula

C₁₅H₁₁O₅

Average Mass

271.2448

Monoisotopic Mass

271.060648462

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

Traditional Name

luteolinidin

CAS Registry Number

Not Available

SMILES

OC1=CC2=[O+]C(=CC=C2C(O)=C1)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19)/p+1

InChI Key

GDNIGMNXEKGFIP-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Hydroxyflavonoids

Direct Parent

7-hydroxyflavonoids

Alternative Parents

Substituents

3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
1-benzopyran
Benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

anthocyanidin cation (CHEBI:6584 )
Anthocyanidins and anthocyanins (C08652 )
a small molecule (CPD-11945 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.043 g/L	ALOGPS
logP	2.5	ALOGPS
logP	3.33	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.58	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	94.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	82.13 m³·mol⁻¹	ChemAxon
Polarizability	27.28 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	splash10-00ec-0890000000-39a215c2e421ac366d6b	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-007c-3130940000-2337039991f5aedf3f5b	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-4ca843fa557b4e5602f0	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0090000000-0d4dc591b81def0597ae	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pxr-1590000000-529391b3d7461665724a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-cc14a178d02a4cd44172	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-d8ab9373bf4d9f8f1f1c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-3390000000-9939bf4fbca150268bca	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-2639037899901ff16f82	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0090000000-34da4908e7deb405bec5	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w4j-0590000000-f49ed09118da0a74f7be	2021-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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	Firmicutes	1	Human ; Human mucosa; Human feces; Human saliva	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Host Biospecimen and Location