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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:09:00 UTC

Update Date

2021-09-26 23:04:46 UTC

HMDB ID

HMDB0252291

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flavan-3-ol

Description

Flavan-3-ol, also known as 3-flavan-ol, 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 a significant number of articles have been published on Flavan-3-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Flavan-3-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flavan-3-ol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0252291
     RDKit          3D
Flavan-3-ol
 31 33  0  0  0  0  0  0  0  0999 V2000
    0.4042   -1.9364   -0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -0.6647   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -0.5903   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -0.0976   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751    0.0410   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167    0.5013    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160    0.8444    1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    0.7013    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    0.2420    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    0.1092    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    0.3188   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    0.2103   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -0.5022   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011   -0.5886   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    0.0560    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    0.7779    1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    0.8385    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -2.5736   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -0.4454   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -1.6403   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.0347   -2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -0.2219   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857    0.5867    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081    1.2035    2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259    0.9578    2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    1.3486   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -1.0177   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -1.1423   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6237    0.0268    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091    1.2853    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    1.4064    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  2  1  0
 17 12  1  0
  9  4  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END

  Mrv1652309112112092D          

 17 19  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252291

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=CC=CC=C2OC1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)11-6-2-1-3-7-11/h1-9,13,15-16H,10H2

> <INCHI_KEY>
OEIJRRGCTVHYTH-UHFFFAOYSA-N

> <FORMULA>
C15H14O2

> <MOLECULAR_WEIGHT>
226.275

> <EXACT_MASS>
226.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.6705365720926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-3,4-dihydro-2H-1-benzopyran-3-ol

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
3.0093683019999995

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.903836063572925

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2782621057932024

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
66.07610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
favan-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252291
     RDKit          3D
Flavan-3-ol
 31 33  0  0  0  0  0  0  0  0999 V2000
    0.4042   -1.9364   -0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -0.6647   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -0.5903   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -0.0976   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751    0.0410   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167    0.5013    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160    0.8444    1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    0.7013    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    0.2420    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    0.1092    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    0.3188   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    0.2103   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -0.5022   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011   -0.5886   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    0.0560    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    0.7779    1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    0.8385    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -2.5736   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -0.4454   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -1.6403   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.0347   -2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -0.2219   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857    0.5867    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081    1.2035    2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259    0.9578    2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    1.3486   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -1.0177   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -1.1423   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6237    0.0268    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091    1.2853    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    1.4064    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  2  1  0
 17 12  1  0
  9  4  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5    1                                                  
CONECT   11    3   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    2                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0252291
HETATM    1  O1  UNL     1       0.404  -1.936  -0.955  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.034  -0.665  -1.367  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.501  -0.590  -1.552  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.279  -0.098  -0.409  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.675   0.041  -0.494  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.417   0.501   0.571  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.816   0.844   1.764  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.439   0.701   1.830  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.671   0.242   0.777  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.291   0.109   0.873  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.439   0.319  -0.348  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.870   0.210  -0.039  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.761  -0.502  -0.816  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.101  -0.589  -0.504  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.597   0.056   0.628  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.723   0.778   1.425  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.379   0.838   1.073  1.00  0.00           C  
HETATM   18  H1  UNL     1       0.115  -2.574  -1.630  1.00  0.00           H  
HETATM   19  H2  UNL     1       0.474  -0.445  -2.338  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.866  -1.640  -1.753  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.796  -0.035  -2.491  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.166  -0.222  -1.419  1.00  0.00           H  
HETATM   23  H6  UNL     1      -5.486   0.587   0.446  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.408   1.204   2.591  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.926   0.958   2.746  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.261   1.349  -0.738  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.421  -1.018  -1.703  1.00  0.00           H  
HETATM   28  H11 UNL     1       4.812  -1.142  -1.102  1.00  0.00           H  
HETATM   29  H12 UNL     1       5.624   0.027   0.923  1.00  0.00           H  
HETATM   30  H13 UNL     1       4.109   1.285   2.316  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.682   1.406   1.697  1.00  0.00           H  
CONECT    1    2   18
CONECT    2    3   11   19
CONECT    3    4   20   21
CONECT    4    5    5    9
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8   24
CONECT    8    9    9   25
CONECT    9   10
CONECT   10   11
CONECT   11   12   26
CONECT   12   13   13   17
CONECT   13   14   27
CONECT   14   15   15   28
CONECT   15   16   29
CONECT   16   17   17   30
CONECT   17   31
END

HMDB0252291
     RDKit          3D
Flavan-3-ol
 31 33  0  0  0  0  0  0  0  0999 V2000
    0.4042   -1.9364   -0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -0.6647   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -0.5903   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -0.0976   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751    0.0410   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167    0.5013    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160    0.8444    1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    0.7013    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    0.2420    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    0.1092    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    0.3188   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    0.2103   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -0.5022   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011   -0.5886   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    0.0560    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    0.7779    1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    0.8385    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -2.5736   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -0.4454   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -1.6403   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.0347   -2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -0.2219   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857    0.5867    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081    1.2035    2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259    0.9578    2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    1.3486   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -1.0177   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -1.1423   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6237    0.0268    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091    1.2853    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    1.4064    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  2  1  0
 17 12  1  0
  9  4  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-Dihydro-2-phenyl-2H-1-benzopyran-3-ol	HMDB
3-Flavan-ol	HMDB
3-Flavanol	HMDB
3-Flavanol (mixed isomers)	HMDB

Chemical Formula

C₁₅H₁₄O₂

Average Molecular Weight

226.275

Monoisotopic Molecular Weight

226.099379691

IUPAC Name

2-phenyl-3,4-dihydro-2H-1-benzopyran-3-ol

Traditional Name

favan-3-ol

CAS Registry Number

Not Available

SMILES

OC1CC2=CC=CC=C2OC1C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H14O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)11-6-2-1-3-7-11/h1-9,13,15-16H,10H2

InChI Key

OEIJRRGCTVHYTH-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
Flavan-3-ol
Hydroxyflavonoid
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxyflavonoid (CHEBI:79987 )

Ontology

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
logP	2.8	ALOGPS
logP	3.01	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	66.08 m³·mol⁻¹	ChemAxon
Polarizability	24.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	147.655	30932474
DeepCCS	[M-H]-	145.259	30932474
DeepCCS	[M-2H]-	178.891	30932474
DeepCCS	[M+Na]+	153.717	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flavan-3-ol	OC1CC2=CC=CC=C2OC1C1=CC=CC=C1	2972.9	Standard polar	33892256
Flavan-3-ol	OC1CC2=CC=CC=C2OC1C1=CC=CC=C1	1949.1	Standard non polar	33892256
Flavan-3-ol	OC1CC2=CC=CC=C2OC1C1=CC=CC=C1	1991.8	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 - Flavan-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-4920000000-ccac3c35f58be99f202a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavan-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavan-3-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavan-3-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Flavan-3-ol 10V, Positive-QTOF	splash10-056r-0090000000-ad5fafe6d6d070823857	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavan-3-ol 20V, Positive-QTOF	splash10-056u-3590000000-e8a0af58f397ae27857c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavan-3-ol 40V, Positive-QTOF	splash10-0006-9200000000-c7fc8fcee918c44911ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavan-3-ol 10V, Negative-QTOF	splash10-004i-0090000000-b8722e88a10bd19f16df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavan-3-ol 20V, Negative-QTOF	splash10-0a4i-0290000000-199b4fe2669504c4db54	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavan-3-ol 40V, Negative-QTOF	splash10-05mo-7940000000-9bbb2d7c943f471315cf	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00000947

Chemspider ID

2938726

KEGG Compound ID

C15598

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Flavan-3-ol

METLIN ID

Not Available

PubChem Compound

3707243

PDB ID

Not Available

ChEBI ID

79987

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Flavan-3-ol (HMDB0252291)

MOL for HMDB0252291 (Flavan-3-ol)

3D MOL for HMDB0252291 (Flavan-3-ol)

3D SDF for HMDB0252291 (Flavan-3-ol)

3D-SDF for HMDB0252291 (Flavan-3-ol)

PDB for HMDB0252291 (Flavan-3-ol)

3D PDB for HMDB0252291 (Flavan-3-ol)

SMILES for HMDB0252291 (Flavan-3-ol)

INCHI for HMDB0252291 (Flavan-3-ol)

Structure for HMDB0252291 (Flavan-3-ol)

3D Structure for HMDB0252291 (Flavan-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra