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Showing metabocard for Flavan (HMDB0252290)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:08:55 UTC
Update Date2021-09-26 23:04:46 UTC
HMDB IDHMDB0252290
Secondary Accession NumbersNone
Metabolite Identification
Common NameFlavan
Descriptionflavan belongs to the class of organic compounds known as flavans. Flavans are compounds containing a flavan moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran skeleton. A C-glycosidic flavan can be isolated from cocoa liquor. They may be found in plants. flavan is an extremely weak basic (essentially neutral) compound (based on its pKa). Casuarina glauca is an actinorhizal plant producing root nitrogen-fixing nodules infested by Frankia. There is a regular pattern of cell layers containing flavans. The flavans are benzopyran derivatives that use the 2-phenyl-3,4-dihydro-2H-chromene skeleton. These compounds include the flavan-3-ols, flavan-4-ols and flavan-3,4-diols (leucoanthocyanidin). This compound has been identified in human blood as reported by (PMID: 31557052 ). Flavan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flavan 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252290 (Flavan)

  Mrv1533004261502282D          

 16 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 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
    1.4289   -1.6500    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 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
M  END
Download

3D MOL for HMDB0252290 (Flavan)

HMDB0252290
     RDKit          3D
Flavan
 30 32  0  0  0  0  0  0  0  0999 V2000
   -4.4763   -0.2773    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    0.7414   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465    0.6885   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -0.3518   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -0.4800   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    0.6837   -1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    0.7644   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    0.3689   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111    0.8366    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    0.4871    1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -0.3345    2.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -0.7749    1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819   -0.4480    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -0.8911    0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -1.3689    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409   -1.3301    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117   -0.2219    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.5630   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    1.4975   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -1.3621   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    1.6715   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.6455   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731    1.8098   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    0.1499   -2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    1.4819   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    0.8401    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751   -0.6108    3.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -1.4152    2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -2.2376    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591   -2.1254    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  4 15  1  0
 15 16  2  0
 16  1  1  0
 14  5  1  0
 13  8  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 16 30  1  0
M  END
Download

3D SDF for HMDB0252290 (Flavan)

  Mrv1533004261502282D          

 16 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 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
    1.4289   -1.6500    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 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
M  END
> <DATABASE_ID>
HMDB0252290

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CC2=CC=CC=C2OC1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2

> <INCHI_KEY>
QOLIPNRNLBQTAU-UHFFFAOYSA-N

> <FORMULA>
C15H14O

> <MOLECULAR_WEIGHT>
210.276

> <EXACT_MASS>
210.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.216669922348917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.084271909

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8774452328580145

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
64.71460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flavan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0252290 (Flavan)

HMDB0252290
     RDKit          3D
Flavan
 30 32  0  0  0  0  0  0  0  0999 V2000
   -4.4763   -0.2773    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    0.7414   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465    0.6885   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -0.3518   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -0.4800   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    0.6837   -1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    0.7644   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    0.3689   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111    0.8366    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    0.4871    1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -0.3345    2.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -0.7749    1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819   -0.4480    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -0.8911    0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -1.3689    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409   -1.3301    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117   -0.2219    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.5630   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    1.4975   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -1.3621   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    1.6715   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.6455   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731    1.8098   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    0.1499   -2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    1.4819   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    0.8401    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751   -0.6108    3.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -1.4152    2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -2.2376    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591   -2.1254    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  4 15  1  0
 15 16  2  0
 16  1  1  0
 14  5  1  0
 13  8  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 16 30  1  0
M  END
Download

PDB for HMDB0252290 (Flavan)

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9    1   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0252290 (Flavan)

COMPND    HMDB0252290
HETATM    1  C1  UNL     1      -4.476  -0.277   0.511  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.953   0.741  -0.276  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.646   0.688  -0.719  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.817  -0.352  -0.411  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.425  -0.480  -0.841  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.141   0.684  -1.569  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.637   0.764  -1.539  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.247   0.369  -0.275  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.511   0.837   0.019  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.142   0.487   1.219  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.482  -0.334   2.108  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.231  -0.775   1.776  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.582  -0.448   0.601  1.00  0.00           C  
HETATM   14  O1  UNL     1       0.336  -0.891   0.278  1.00  0.00           O  
HETATM   15  C14 UNL     1      -2.332  -1.369   0.371  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.641  -1.330   0.824  1.00  0.00           C  
HETATM   17  H1  UNL     1      -5.512  -0.222   0.854  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.613   1.563  -0.517  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.270   1.497  -1.330  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.393  -1.362  -1.550  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.243   1.671  -1.217  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.148   0.645  -2.647  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.973   1.810  -1.762  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.091   0.150  -2.370  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.083   1.482  -0.631  1.00  0.00           H  
HETATM   26  H10 UNL     1       5.131   0.840   1.473  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.975  -0.611   3.051  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.708  -1.415   2.461  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.742  -2.238   0.666  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.059  -2.125   1.442  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4    4   19
CONECT    4    5   15
CONECT    5    6   14   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9    9   13
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   14
CONECT   15   16   16   29
CONECT   16   30
END
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SMILES for HMDB0252290 (Flavan)

C1CC2=CC=CC=C2OC1C1=CC=CC=C1
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INCHI for HMDB0252290 (Flavan)

InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4-Dihydro-2-phenyl-2H-1-benzopyranChEBI
Chemical FormulaC15H14O
Average Molecular Weight210.276
Monoisotopic Molecular Weight210.104465071
IUPAC Name2-phenyl-3,4-dihydro-2H-1-benzopyran
Traditional Nameflavan
CAS Registry NumberNot Available
SMILES
C1CC2=CC=CC=C2OC1C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2
InChI KeyQOLIPNRNLBQTAU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavans. Flavans are compounds containing a flavan moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentFlavans
Alternative Parents
Substituents
  • Flavan
  • 1-benzopyran
  • Benzopyran
  • Chromane
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD-13729
BiGG IDNot Available
Wikipedia LinkFlavan
METLIN IDNot Available
PubChem Compound94156
PDB IDNot Available
ChEBI ID38691
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]