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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:58:46 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041310

Secondary Accession Numbers

HMDB41310

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>
HMDB0041310

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₁₅H₁₄O₆

Average Molecular Weight

290.2681

Monoisotopic Molecular Weight

290.07903818

IUPAC Name

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

Traditional Name

luteoforol

CAS Registry Number

24897-98-1

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 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041310)
Cytoplasm (HMDB: HMDB0041310)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041310)

Source

Exogenous

Food

Food (HMDB: HMDB0041310)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0041310)
Poaceae (HMDB: HMDB0041310)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Flavonoid Biosynthesis (PathBank: SMP0012021)

Role

Biological role

Nutrient

Nutrient (HMDB: HMDB0041310)

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	17060 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	166.65	31661259
DarkChem	[M-H]-	164.362	31661259
DeepCCS	[M-2H]-	200.425	30932474
DeepCCS	[M+Na]+	175.853	30932474
AllCCS	[M+H]+	168.1	32859911
AllCCS	[M+H-H2O]+	164.4	32859911
AllCCS	[M+NH4]+	171.5	32859911
AllCCS	[M+Na]+	172.5	32859911
AllCCS	[M-H]-	167.2	32859911
AllCCS	[M+Na-2H]-	166.7	32859911
AllCCS	[M+HCOO]-	166.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Luteoforol	OC1CC(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1	3960.8	Standard polar	33892256
Luteoforol	OC1CC(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1	3137.0	Standard non polar	33892256
Luteoforol	OC1CC(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1	3163.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Luteoforol,1TMS,isomer #1	C[Si](C)(C)OC1CC(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C21	3039.9	Semi standard non polar	33892256
Luteoforol,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O)C(O)=C1)CC2O	3089.0	Semi standard non polar	33892256
Luteoforol,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C(O)CC(C1=CC=C(O)C(O)=C1)O2	3030.6	Semi standard non polar	33892256
Luteoforol,1TMS,isomer #4	C[Si](C)(C)OC1=CC(C2CC(O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	3053.1	Semi standard non polar	33892256
Luteoforol,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2CC(O)C3=C(O)C=C(O)C=C3O2)C=C1O	3058.0	Semi standard non polar	33892256
Luteoforol,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2CC(O[Si](C)(C)C)C3=C(O)C=C(O)C=C3O2)C=C1O	3089.0	Semi standard non polar	33892256
Luteoforol,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2CC(O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	3074.5	Semi standard non polar	33892256
Luteoforol,2TMS,isomer #2	C[Si](C)(C)OC1=CC(C2CC(O[Si](C)(C)C)C3=C(O)C=C(O)C=C3O2)=CC=C1O	3065.6	Semi standard non polar	33892256
Luteoforol,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O)C(O)=C1)CC2O[Si](C)(C)C	3081.9	Semi standard non polar	33892256
Luteoforol,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C(O[Si](C)(C)C)CC(C1=CC=C(O)C(O)=C1)O2	3056.6	Semi standard non polar	33892256
Luteoforol,2TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C(O)CC(C1=CC=C(O)C(O)=C1)O2	3039.8	Semi standard non polar	33892256
Luteoforol,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)CC2O	3113.5	Semi standard non polar	33892256
Luteoforol,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)CC2O	3082.6	Semi standard non polar	33892256
Luteoforol,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2CC(O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O	3063.3	Semi standard non polar	33892256
Luteoforol,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C2CC(O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)=CC=C1O	3037.1	Semi standard non polar	33892256
Luteoforol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2CC(O[Si](C)(C)C)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O	2936.2	Semi standard non polar	33892256
Luteoforol,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2CC(O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	2996.9	Semi standard non polar	33892256
Luteoforol,3TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)CC2O[Si](C)(C)C	2939.1	Semi standard non polar	33892256
Luteoforol,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2CC(O[Si](C)(C)C)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	2984.6	Semi standard non polar	33892256
Luteoforol,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C2CC(O[Si](C)(C)C)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)=CC=C1O	2901.0	Semi standard non polar	33892256
Luteoforol,3TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)CC2O[Si](C)(C)C	2906.2	Semi standard non polar	33892256
Luteoforol,3TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C(O[Si](C)(C)C)CC(C1=CC=C(O)C(O)=C1)O2	2913.9	Semi standard non polar	33892256
Luteoforol,3TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C(O)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	2983.0	Semi standard non polar	33892256
Luteoforol,3TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C(O)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	2946.2	Semi standard non polar	33892256
Luteoforol,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)CC2O	3030.5	Semi standard non polar	33892256
Luteoforol,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C(O[Si](C)(C)C)CC(C1=CC=C(O[Si](C)(C)C)C(O)=C1)O2	2921.0	Semi standard non polar	33892256
Luteoforol,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2CC(O[Si](C)(C)C)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C	2890.8	Semi standard non polar	33892256
Luteoforol,4TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)CC2O[Si](C)(C)C	2915.2	Semi standard non polar	33892256
Luteoforol,4TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C(O[Si](C)(C)C)CC(C1=CC=C(O)C(O[Si](C)(C)C)=C1)O2	2883.7	Semi standard non polar	33892256
Luteoforol,4TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C(O)CC(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	2953.3	Semi standard non polar	33892256
Luteoforol,5TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C(O[Si](C)(C)C)CC(C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	2931.6	Semi standard non polar	33892256
Luteoforol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C21	3340.9	Semi standard non polar	33892256
Luteoforol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O)C(O)=C1)CC2O	3363.9	Semi standard non polar	33892256
Luteoforol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(O)CC(C1=CC=C(O)C(O)=C1)O2	3320.3	Semi standard non polar	33892256
Luteoforol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	3342.3	Semi standard non polar	33892256
Luteoforol,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(O)C3=C(O)C=C(O)C=C3O2)C=C1O	3355.2	Semi standard non polar	33892256
Luteoforol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(O[Si](C)(C)C(C)(C)C)C3=C(O)C=C(O)C=C3O2)C=C1O	3631.7	Semi standard non polar	33892256
Luteoforol,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	3615.1	Semi standard non polar	33892256
Luteoforol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(O[Si](C)(C)C(C)(C)C)C3=C(O)C=C(O)C=C3O2)=CC=C1O	3594.7	Semi standard non polar	33892256
Luteoforol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O)C(O)=C1)CC2O[Si](C)(C)C(C)(C)C	3606.0	Semi standard non polar	33892256
Luteoforol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(O[Si](C)(C)C(C)(C)C)CC(C1=CC=C(O)C(O)=C1)O2	3585.3	Semi standard non polar	33892256
Luteoforol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C(O)CC(C1=CC=C(O)C(O)=C1)O2	3588.6	Semi standard non polar	33892256
Luteoforol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)CC2O	3656.5	Semi standard non polar	33892256
Luteoforol,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)CC2O	3622.7	Semi standard non polar	33892256
Luteoforol,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	3611.7	Semi standard non polar	33892256
Luteoforol,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)=CC=C1O	3577.4	Semi standard non polar	33892256
Luteoforol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(O[Si](C)(C)C(C)(C)C)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O	3698.5	Semi standard non polar	33892256
Luteoforol,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	3739.1	Semi standard non polar	33892256
Luteoforol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)CC2O[Si](C)(C)C(C)(C)C	3758.2	Semi standard non polar	33892256
Luteoforol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(O[Si](C)(C)C(C)(C)C)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	3713.5	Semi standard non polar	33892256
Luteoforol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(O[Si](C)(C)C(C)(C)C)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)=CC=C1O	3642.6	Semi standard non polar	33892256
Luteoforol,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)CC2O[Si](C)(C)C(C)(C)C	3697.6	Semi standard non polar	33892256
Luteoforol,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C(O[Si](C)(C)C(C)(C)C)CC(C1=CC=C(O)C(O)=C1)O2	3632.4	Semi standard non polar	33892256
Luteoforol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C(O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	3773.8	Semi standard non polar	33892256
Luteoforol,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C(O)CC(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	3709.1	Semi standard non polar	33892256
Luteoforol,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)CC2O	3792.7	Semi standard non polar	33892256
Luteoforol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C(O[Si](C)(C)C(C)(C)C)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	3835.2	Semi standard non polar	33892256
Luteoforol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(O[Si](C)(C)C(C)(C)C)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C	3765.6	Semi standard non polar	33892256
Luteoforol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)CC2O[Si](C)(C)C(C)(C)C	3809.8	Semi standard non polar	33892256
Luteoforol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C(O[Si](C)(C)C(C)(C)C)CC(C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	3773.3	Semi standard non polar	33892256
Luteoforol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C(O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	3847.1	Semi standard non polar	33892256
Luteoforol,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C(O[Si](C)(C)C(C)(C)C)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	3932.6	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 - Luteoforol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0229-0690000000-42748e5ea1f9f695bfc2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoforol GC-MS (5 TMS) - 70eV, Positive	splash10-000i-1000059000-16d25283a16dfdfba63b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteoforol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoforol 10V, Positive-QTOF	splash10-00dl-0390000000-2cb6c494ca52e6618cf8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoforol 20V, Positive-QTOF	splash10-00dr-0950000000-59abc4655bf0b9846d3f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoforol 40V, Positive-QTOF	splash10-0059-6900000000-29a9cc08154e3fce2bb9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoforol 10V, Negative-QTOF	splash10-000i-0090000000-2af1eb9239bc4794a002	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoforol 20V, Negative-QTOF	splash10-000i-0790000000-713050dc25bb982c8a12	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoforol 40V, Negative-QTOF	splash10-0a4i-1920000000-29257e52982c8b902865	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoforol 10V, Negative-QTOF	splash10-000i-0090000000-2d980c515d025d58a6fa	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoforol 20V, Negative-QTOF	splash10-06sr-0790000000-aac95123b01f8aebe4df	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoforol 40V, Negative-QTOF	splash10-0w4v-2940000000-0675c5b09e5bc76b110e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoforol 10V, Positive-QTOF	splash10-0006-0190000000-2e7cd68bdc9337f52d94	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoforol 20V, Positive-QTOF	splash10-01vo-0490000000-d17fde9a846f2a281b0d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoforol 40V, Positive-QTOF	splash10-0cei-1940000000-d90e0bc040e3f44d7a27	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1891331

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Luteoforol (HMDB0041310)

MOL for HMDB0041310 (Luteoforol)

3D MOL for HMDB0041310 (Luteoforol)

3D SDF for HMDB0041310 (Luteoforol)

3D-SDF for HMDB0041310 (Luteoforol)

PDB for HMDB0041310 (Luteoforol)

3D PDB for HMDB0041310 (Luteoforol)

SMILES for HMDB0041310 (Luteoforol)

INCHI for HMDB0041310 (Luteoforol)

Structure for HMDB0041310 (Luteoforol)

3D Structure for HMDB0041310 (Luteoforol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra