MiMeDB: Showing metabocard for Luteoforol (MMDBc0053428)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:24:20 UTC

Update Date

2024-04-30 20:48:59 UTC

Metabolite ID

MMDBc0053428

Metabolite Identification

Common Name

Luteoforol

Description

Luteoforol belongs to the class of organic compounds known as flavan-4-ols. These are flavans that bear and hydroxyl group at position 4 (B ring), but not at the 3-position. Thus, luteoforol is considered to be a flavonoid. Luteoforol has been detected, but not quantified in, several different foods, such as raisin bread, lima beans (Phaseolus lunatus), black elderberries (Sambucus nigra), jostaberries (Ribes × nidigrolaria), and winged beans (Psophocarpus tetragonolobus). This could make luteoforol a potential biomarker for the consumption of these foods. Luteoforol 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 very few articles have been published on Luteoforol.

Structure

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

HMDB0041310
     RDKit          3D
Luteoforol
 35 37  0  0  0  0  0  0  0  0999 V2000
   -4.7859    2.5390    0.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951    1.5927    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205    0.2771    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -0.6988    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497   -2.0398    0.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -0.3438    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    0.9503   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442    1.9123   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188    1.2461   -0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    0.2445   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    0.1216   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794   -1.1114   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   -1.2476    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240   -0.1481    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -0.2794    1.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    1.1025    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    2.1957    0.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    1.2176   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -1.0215   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -1.4050   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205   -2.6475   -0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144    3.5302    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948   -0.0131    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -2.2817    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    2.9339   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.6463   -2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -2.0306   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344   -2.2377    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066   -1.1891    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    3.1558    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.1935   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420   -1.8380   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -0.8277   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -1.3529    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606   -3.1453    0.5462 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  1  0
  8  2  1  0
 18 11  1  0
 20  6  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END


  Mrv1652309042000392D          

 21 23  0  0  0  0            999 V2000
    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
    6.4302   -0.4125    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
    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
    7.1447    0.0000    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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  2  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  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  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0053428

> <DATABASE_NAME>
MIME

> <SMILES>
OC1CC(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2

> <INCHI_KEY>
FSYDWKPCKNCRDI-UHFFFAOYSA-N

> <FORMULA>
C15H14O6

> <MOLECULAR_WEIGHT>
290.2681

> <EXACT_MASS>
290.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.518767926429717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
1.566405549333333

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.557559694337396

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.959394720800539

> <JCHEM_PKA_STRONGEST_BASIC>
-3.274792033089616

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
74.11010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
luteoforol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041310
     RDKit          3D
Luteoforol
 35 37  0  0  0  0  0  0  0  0999 V2000
   -4.7859    2.5390    0.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951    1.5927    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205    0.2771    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -0.6988    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497   -2.0398    0.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -0.3438    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    0.9503   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442    1.9123   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188    1.2461   -0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    0.2445   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    0.1216   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794   -1.1114   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   -1.2476    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240   -0.1481    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -0.2794    1.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    1.1025    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    2.1957    0.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    1.2176   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -1.0215   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -1.4050   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205   -2.6475   -0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144    3.5302    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948   -0.0131    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -2.2817    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    2.9339   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.6463   -2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -2.0306   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344   -2.2377    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066   -1.1891    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    3.1558    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.1935   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420   -1.8380   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -0.8277   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -1.3529    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606   -3.1453    0.5462 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  1  0
  8  2  1  0
 18 11  1  0
 20  6  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -0.770   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.337   0.000   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       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    9                                                       
CONECT    3    7   10                                                       
CONECT    4    8   11                                                       
CONECT    5    8   14                                                       
CONECT    6   12   13                                                       
CONECT    7    1    3   13                                                  
CONECT    8    4    5   16                                                  
CONECT    9    2   10   17                                                  
CONECT   10    3    9   18                                                  
CONECT   11    4   15   19                                                  
CONECT   12    6   15   20                                                  
CONECT   13    6    7   21                                                  
CONECT   14    5   15   21                                                  
CONECT   15   11   12   14                                                  
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0041310
HETATM    1  O1  UNL     1      -4.786   2.539   0.621  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.795   1.593   0.399  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.120   0.277   0.680  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.192  -0.699   0.483  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.450  -2.040   0.744  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.940  -0.344   0.004  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.574   0.950  -0.288  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.544   1.912  -0.075  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.319   1.246  -0.761  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.525   0.244  -1.338  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.792   0.122  -0.617  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.279  -1.111  -0.286  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.485  -1.248   0.400  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.224  -0.148   0.767  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.443  -0.279   1.461  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.744   1.102   0.440  1.00  0.00           C  
HETATM   17  O5  UNL     1       4.496   2.196   0.815  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.551   1.218  -0.238  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.235  -1.021  -1.538  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.911  -1.405  -0.218  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.520  -2.648  -0.311  1.00  0.00           O  
HETATM   22  H1  UNL     1      -4.614   3.530   0.435  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.095  -0.013   1.054  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.372  -2.282   1.094  1.00  0.00           H  
HETATM   25  H4  UNL     1      -2.296   2.934  -0.292  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.767   0.646  -2.366  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.745  -2.031  -0.545  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.834  -2.238   0.641  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.807  -1.189   1.707  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.256   3.156   0.637  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.162   2.193  -0.501  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.342  -1.838  -1.953  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.100  -0.828  -2.238  1.00  0.00           H  
HETATM   34  H13 UNL     1      -0.226  -1.353   0.636  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.361  -3.145   0.546  1.00  0.00           H  
CONECT    1    2   22
CONECT    2    3    3    8
CONECT    3    4   23
CONECT    4    5    6    6
CONECT    5   24
CONECT    6    7   20
CONECT    7    8    8    9
CONECT    8   25
CONECT    9   10
CONECT   10   11   19   26
CONECT   11   12   12   18
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   15   16
CONECT   15   29
CONECT   16   17   18   18
CONECT   17   30
CONECT   18   31
CONECT   19   20   32   33
CONECT   20   21   34
CONECT   21   35
END

HMDB0041310
     RDKit          3D
Luteoforol
 35 37  0  0  0  0  0  0  0  0999 V2000
   -4.7859    2.5390    0.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951    1.5927    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205    0.2771    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -0.6988    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497   -2.0398    0.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -0.3438    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    0.9503   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442    1.9123   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188    1.2461   -0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    0.2445   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    0.1216   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794   -1.1114   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   -1.2476    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240   -0.1481    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -0.2794    1.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    1.1025    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    2.1957    0.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    1.2176   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -1.0215   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -1.4050   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205   -2.6475   -0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144    3.5302    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948   -0.0131    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -2.2817    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    2.9339   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.6463   -2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -2.0306   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344   -2.2377    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066   -1.1891    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    3.1558    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.1935   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420   -1.8380   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -0.8277   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -1.3529    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606   -3.1453    0.5462 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  1  0
  8  2  1  0
 18 11  1  0
 20  6  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol, 9ci	HMDB
3-Deoxyleucocyanidin	HMDB

Molecular Formula

C₁₅H₁₄O₆

Average Mass

290.2681

Monoisotopic Mass

290.07903818

IUPAC Name

2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol

Traditional Name

luteoforol

CAS Registry Number

Not Available

SMILES

OC1CC(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2

InChI Key

FSYDWKPCKNCRDI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavan-4-ols. These are flavans that bear and hydroxyl group at position 4 (B ring), but not at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavan-4-ols

Alternative Parents

Substituents

3'-hydroxyflavonoid
4'-hydroxyflavonoid
4-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan-4-ol
Hydroxyflavonoid
Chromane
Benzopyran
1-benzopyran
Catechol
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Oxacycle
Organoheterocyclic compound
Ether
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavans, Flavanols and Leucoanthocyanidins (LMPK12020170 )
a small molecule (CPD-11941 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.57 g/L	ALOGPS
logP	0.88	ALOGPS
logP	1.57	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	74.11 m³·mol⁻¹	ChemAxon
Polarizability	28.52 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	splash10-0229-0690000000-42748e5ea1f9f695bfc2	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive	splash10-000i-1000059000-16d25283a16dfdfba63b	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-0390000000-2cb6c494ca52e6618cf8	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-0950000000-59abc4655bf0b9846d3f	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0059-6900000000-29a9cc08154e3fce2bb9	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-2af1eb9239bc4794a002	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0790000000-713050dc25bb982c8a12	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1920000000-29257e52982c8b902865	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-2d980c515d025d58a6fa	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06sr-0790000000-aac95123b01f8aebe4df	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0w4v-2940000000-0675c5b09e5bc76b110e	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0190000000-2e7cd68bdc9337f52d94	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01vo-0490000000-d17fde9a846f2a281b0d	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0cei-1940000000-d90e0bc040e3f44d7a27	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

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
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0041310

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Luteoforol

METLIN ID

Not Available

PubChem Compound

114505

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Luteoforol (MMDBc0053428)

MOL for #<Metabolite:0x00007fecdeeed248>

3D MOL for #<Metabolite:0x00007fecdeeed248>

3D SDF for #<Metabolite:0x00007fecdeeed248>

3D-SDF for #<Metabolite:0x00007fecdeeed248>

PDB for #<Metabolite:0x00007fecdeeed248>

3D PDB for #<Metabolite:0x00007fecdeeed248>

SMILES for #<Metabolite:0x00007fecdeeed248>

INCHI for #<Metabolite:0x00007fecdeeed248>

Structure for #<Metabolite:0x00007fecdeeed248>

3D Structure for #<Metabolite:0x00007fecdeeed248>