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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:31 UTC

Update Date

2022-03-07 02:52:35 UTC

HMDB ID

HMDB0030541

Secondary Accession Numbers

HMDB30541

Metabolite Identification

Common Name

3,3',4',7-Tetrahydroxyflavan

Description

3,3',4',7-Tetrahydroxyflavan belongs to the class of organic compounds known as flavan-3-ols. These are flavans that bear and hydroxyl group at position 3 (B ring), but not at position 4. Based on a literature review very few articles have been published on 3,3',4',7-Tetrahydroxyflavan.

Structure

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

HMDB0030541
     RDKit          3D
3,3',4',7-Tetrahydroxyflavan
 34 36  0  0  0  0  0  0  0  0999 V2000
   -4.7789    2.6455    0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942    1.5311    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890    0.5550   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037   -0.5634   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518   -0.7081   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464    0.2471    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    1.3617    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    0.0836    1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -0.8877    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -0.2301    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    0.9646   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.5997   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    0.9989    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    1.6645   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -0.1945    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668   -0.8034    1.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -0.8046    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -1.6452   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -1.0524   -1.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -1.8936   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481    3.3791    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745    0.6801   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -1.3016   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229    2.1077    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -1.5931    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    1.4609   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    2.5383   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964    1.3569    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565   -0.3713    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -1.7466    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -2.6552   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -1.7660   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -2.7627   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -2.1953   -1.6930 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  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  1  0
 18 19  1  0
 18 20  1  0
  7  2  1  0
 17 10  1  0
 20  5  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  0
 20 34  1  0
M  END


  Mrv0541 02241211242D          

 20 22  0  0  0  0            999 V2000
   -0.4048    1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243    2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243    0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -0.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -2.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -3.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -2.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -0.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -3.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    3.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    2.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030541

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(OC1C1=CC=C(O)C(O)=C1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9/h1-4,6-7,13,15-19H,5H2

> <INCHI_KEY>
VFZYLYJWCROVLO-UHFFFAOYSA-N

> <FORMULA>
C15H14O5

> <MOLECULAR_WEIGHT>
274.2687

> <EXACT_MASS>
274.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.544127718895513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
2.098672337

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.829698341787028

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.089225628657067

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2675792215127473

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
72.01880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7,3',4'-tetrahydroxyflavan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030541
     RDKit          3D
3,3',4',7-Tetrahydroxyflavan
 34 36  0  0  0  0  0  0  0  0999 V2000
   -4.7789    2.6455    0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942    1.5311    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890    0.5550   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037   -0.5634   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518   -0.7081   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464    0.2471    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    1.3617    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    0.0836    1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -0.8877    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -0.2301    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    0.9646   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.5997   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    0.9989    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    1.6645   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -0.1945    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668   -0.8034    1.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -0.8046    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -1.6452   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -1.0524   -1.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -1.8936   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481    3.3791    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745    0.6801   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -1.3016   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229    2.1077    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -1.5931    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    1.4609   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    2.5383   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964    1.3569    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565   -0.3713    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -1.7466    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -2.6552   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -1.7660   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -2.7627   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -2.1953   -1.6930 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  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  1  0
 18 19  1  0
 18 20  1  0
  7  2  1  0
 17 10  1  0
 20  5  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  0
 20 34  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.756   1.896   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.756   3.411   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.605   4.172   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.971   3.411   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.971   1.896   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.605   1.138   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.605  -0.377   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.756  -1.138   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.756  -2.653   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.971  -3.411   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.971  -4.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.756  -5.687   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.605  -4.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.605  -3.411   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.971  -2.653   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.971  -1.138   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.336  -0.377   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.336  -5.687   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.455   5.687   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.186   4.172   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16    7   15   17                                                  
CONECT   17   16                                                            
CONECT   18   11                                                            
CONECT   19    3                                                            
CONECT   20    4                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0030541
HETATM    1  O1  UNL     1      -4.779   2.646   0.529  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.994   1.531   0.251  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.489   0.555  -0.588  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.704  -0.563  -0.868  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.452  -0.708  -0.325  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.946   0.247   0.507  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.742   1.362   0.779  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.697   0.084   1.037  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.245  -0.888   0.643  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.559  -0.230   0.458  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.646   0.965  -0.218  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.845   1.600  -0.408  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.998   0.999   0.108  1.00  0.00           C  
HETATM   14  O3  UNL     1       5.197   1.665  -0.099  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.940  -0.194   0.788  1.00  0.00           C  
HETATM   16  O4  UNL     1       5.067  -0.803   1.304  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.688  -0.805   0.955  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.172  -1.645  -0.594  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.297  -1.052  -1.767  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.658  -1.894  -0.641  1.00  0.00           C  
HETATM   21  H1  UNL     1      -4.448   3.379   1.138  1.00  0.00           H  
HETATM   22  H2  UNL     1      -5.475   0.680  -1.009  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.131  -1.302  -1.529  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.323   2.108   1.441  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.342  -1.593   1.494  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.760   1.461  -0.634  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.916   2.538  -0.939  1.00  0.00           H  
HETATM   28  H8  UNL     1       6.096   1.357   0.210  1.00  0.00           H  
HETATM   29  H9  UNL     1       5.956  -0.371   1.186  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.703  -1.747   1.500  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.316  -2.655  -0.544  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.279  -1.766  -2.468  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.931  -2.763  -0.005  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.910  -2.195  -1.693  1.00  0.00           H  
CONECT    1    2   21
CONECT    2    3    3    7
CONECT    3    4   22
CONECT    4    5    5   23
CONECT    5    6   20
CONECT    6    7    7    8
CONECT    7   24
CONECT    8    9
CONECT    9   10   18   25
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   20   31
CONECT   19   32
CONECT   20   33   34
END

HMDB0030541
     RDKit          3D
3,3',4',7-Tetrahydroxyflavan
 34 36  0  0  0  0  0  0  0  0999 V2000
   -4.7789    2.6455    0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942    1.5311    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890    0.5550   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037   -0.5634   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518   -0.7081   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464    0.2471    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    1.3617    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    0.0836    1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -0.8877    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -0.2301    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    0.9646   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.5997   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    0.9989    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    1.6645   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -0.1945    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668   -0.8034    1.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -0.8046    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -1.6452   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -1.0524   -1.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -1.8936   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481    3.3791    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745    0.6801   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -1.3016   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229    2.1077    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -1.5931    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    1.4609   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    2.5383   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964    1.3569    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565   -0.3713    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -1.7466    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -2.6552   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -1.7660   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -2.7627   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -2.1953   -1.6930 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  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  1  0
 18 19  1  0
 18 20  1  0
  7  2  1  0
 17 10  1  0
 20  5  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  0
 20 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7-diol, 9ci	HMDB
3',4',7-Trihydroxy-3-flavanol	HMDB

Chemical Formula

C₁₅H₁₄O₅

Average Molecular Weight

274.2687

Monoisotopic Molecular Weight

274.084123558

IUPAC Name

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

Traditional Name

3,7,3',4'-tetrahydroxyflavan

CAS Registry Number

Not Available

SMILES

OC1CC2=C(OC1C1=CC=C(O)C(O)=C1)C=C(O)C=C2

InChI Identifier

InChI=1S/C15H14O5/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9/h1-4,6-7,13,15-19H,5H2

InChI Key

VFZYLYJWCROVLO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavan-3-ols

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB30541)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.41 g/L	ALOGPS
logP	1.33	ALOGPS
logP	2.1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.09	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	72.02 m³·mol⁻¹	ChemAxon
Polarizability	27.54 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]+	163.129	31661259
DarkChem	[M-H]-	162.132	31661259
DeepCCS	[M+H]+	162.684	30932474
DeepCCS	[M-H]-	160.326	30932474
DeepCCS	[M-2H]-	193.212	30932474
DeepCCS	[M+Na]+	168.777	30932474
AllCCS	[M+H]+	164.9	32859911
AllCCS	[M+H-H2O]+	161.1	32859911
AllCCS	[M+NH4]+	168.4	32859911
AllCCS	[M+Na]+	169.4	32859911
AllCCS	[M-H]-	164.5	32859911
AllCCS	[M+Na-2H]-	164.0	32859911
AllCCS	[M+HCOO]-	163.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.95 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1324 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.67 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	42.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1313.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	236.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	122.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	148.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	98.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	423.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	354.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	303.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	702.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	325.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1058.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	249.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	257.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	402.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	316.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	128.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3',4',7-Tetrahydroxyflavan	OC1CC2=C(OC1C1=CC=C(O)C(O)=C1)C=C(O)C=C2	4097.6	Standard polar	33892256
3,3',4',7-Tetrahydroxyflavan	OC1CC2=C(OC1C1=CC=C(O)C(O)=C1)C=C(O)C=C2	2793.3	Standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan	OC1CC2=C(OC1C1=CC=C(O)C(O)=C1)C=C(O)C=C2	2869.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,3',4',7-Tetrahydroxyflavan,1TMS,isomer #1	C[Si](C)(C)OC1CC2=CC=C(O)C=C2OC1C1=CC=C(O)C(O)=C1	2866.2	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC=C3CC2O)C=C1O	2875.5	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC=C3CC2O)=CC=C1O	2849.2	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C2CC(O)C(C3=CC=C(O)C(O)=C3)OC2=C1	2867.3	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC(O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)OC2=C1	2743.5	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC=C3CC2O[Si](C)(C)C)C=C1O	2801.5	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC=C3CC2O[Si](C)(C)C)=CC=C1O	2795.3	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C2CC(O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	2811.1	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC=C3CC2O)C=C1O[Si](C)(C)C	2824.7	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C2CC(O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	2788.6	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	2718.1	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C2CC(O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	2719.4	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2750.2	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C2CC(O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	2811.0	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	2732.8	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC2=CC=C(O)C=C2OC1C1=CC=C(O)C(O)=C1	3152.6	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC=C3CC2O)C=C1O	3161.2	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC=C3CC2O)=CC=C1O	3135.4	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2CC(O)C(C3=CC=C(O)C(O)=C3)OC2=C1	3133.5	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)OC2=C1	3316.9	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3388.5	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3363.3	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2CC(O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	3352.9	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3386.0	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C2CC(O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3317.7	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	3463.8	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3443.4	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3485.1	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2CC(O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3502.6	Semi standard non polar	33892256
3,3',4',7-Tetrahydroxyflavan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3613.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4',7-Tetrahydroxyflavan GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0940000000-6cc71f46d59576a8f2d8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4',7-Tetrahydroxyflavan GC-MS (4 TMS) - 70eV, Positive	splash10-0002-4070890000-650002ed64be474279a6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4',7-Tetrahydroxyflavan 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 - 3,3',4',7-Tetrahydroxyflavan 10V, Positive-QTOF	splash10-004i-0590000000-7883e88432d54afaecf8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',7-Tetrahydroxyflavan 20V, Positive-QTOF	splash10-00di-0920000000-5c712c7f88d6328151bd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',7-Tetrahydroxyflavan 40V, Positive-QTOF	splash10-0a4i-4900000000-42f1c1a1a926b9c08592	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',7-Tetrahydroxyflavan 10V, Positive-QTOF	splash10-004i-0590000000-7883e88432d54afaecf8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',7-Tetrahydroxyflavan 20V, Positive-QTOF	splash10-00di-0920000000-5c712c7f88d6328151bd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',7-Tetrahydroxyflavan 40V, Positive-QTOF	splash10-0a4i-4900000000-42f1c1a1a926b9c08592	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',7-Tetrahydroxyflavan 10V, Negative-QTOF	splash10-00di-0290000000-6c91657befdd04fd6f5c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',7-Tetrahydroxyflavan 20V, Negative-QTOF	splash10-00di-0940000000-4da3806118770eba295b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',7-Tetrahydroxyflavan 40V, Negative-QTOF	splash10-0ab9-2910000000-79fef3e6f024eeee6b6c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',7-Tetrahydroxyflavan 10V, Negative-QTOF	splash10-00di-0290000000-6c91657befdd04fd6f5c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',7-Tetrahydroxyflavan 20V, Negative-QTOF	splash10-00di-0940000000-4da3806118770eba295b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',7-Tetrahydroxyflavan 40V, Negative-QTOF	splash10-0ab9-2910000000-79fef3e6f024eeee6b6c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',7-Tetrahydroxyflavan 10V, Positive-QTOF	splash10-004i-0190000000-de8c71eabb86ddcea12f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',7-Tetrahydroxyflavan 20V, Positive-QTOF	splash10-00b9-0940000000-556d0e5015fed9dbcbbf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',7-Tetrahydroxyflavan 40V, Positive-QTOF	splash10-00di-4920000000-a0e4cfb91c93913c335d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',7-Tetrahydroxyflavan 10V, Negative-QTOF	splash10-00di-0090000000-e9494ea86e548dd9067c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',7-Tetrahydroxyflavan 20V, Negative-QTOF	splash10-00di-0950000000-a3f5e6f7dd325c22bf9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',7-Tetrahydroxyflavan 40V, Negative-QTOF	splash10-00di-2930000000-ce37c519f56855a7fbac	2021-09-22	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

FDB002415

KNApSAcK ID

Not Available

Chemspider ID

3204168

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3984814

PDB ID

Not Available

ChEBI ID

891043

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

3,3',4',7-Tetrahydroxyflavan → 2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7-diol	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

3,3',4',7-Tetrahydroxyflavan → 6-[5-(3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3,3',4',7-Tetrahydroxyflavan → 6-{[2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

3,3',4',7-Tetrahydroxyflavan → [5-(3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid	details

Showing metabocard for 3,3',4',7-Tetrahydroxyflavan (HMDB0030541)

MOL for HMDB0030541 (3,3',4',7-Tetrahydroxyflavan)

3D MOL for HMDB0030541 (3,3',4',7-Tetrahydroxyflavan)

3D SDF for HMDB0030541 (3,3',4',7-Tetrahydroxyflavan)

3D-SDF for HMDB0030541 (3,3',4',7-Tetrahydroxyflavan)

PDB for HMDB0030541 (3,3',4',7-Tetrahydroxyflavan)

3D PDB for HMDB0030541 (3,3',4',7-Tetrahydroxyflavan)

SMILES for HMDB0030541 (3,3',4',7-Tetrahydroxyflavan)

INCHI for HMDB0030541 (3,3',4',7-Tetrahydroxyflavan)

Structure for HMDB0030541 (3,3',4',7-Tetrahydroxyflavan)

3D Structure for HMDB0030541 (3,3',4',7-Tetrahydroxyflavan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions