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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:36:22 UTC

Update Date

2021-09-23 21:36:24 UTC

HMDB ID

HMDB0302901

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flavogallol

Description

Flavogallol is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Flavogallol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Flavogallol can be found in pomegranate, which makes flavogallol a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241223392D          

 33 38  0  0  0  0            999 V2000
   -0.0407   -2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    2.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    1.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    1.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    1.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -1.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -1.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    0.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -0.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    1.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -3.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    2.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -1.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    3.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    1.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  2  0  0  0  0
  1 28  1  0  0  0  0
  2  3  2  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 31  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

HMDB0302901
     RDKit          3D
Flavogallol
 41 46  0  0  0  0  0  0  0  0999 V2000
   -4.5035   -2.0432    1.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -1.6289    1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -2.2729    1.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -1.8582    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -2.6003    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -3.8832    1.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -2.1238    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -2.8204    0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -2.3514    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -3.0429    0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -1.0498    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -0.5092   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    0.8567   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300    1.3457   -0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098    1.6039   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    2.9562   -0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    1.0561   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    1.7811   -0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    1.2863   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    2.1929   -0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -0.0397    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -0.5611    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    0.1220    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    1.0490   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711    1.5632   -1.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    1.4566   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408    2.3886   -2.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211    1.0135   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545    1.4509   -1.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574    0.0787    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409   -0.3258    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -0.8194    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -0.3116   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -4.2535    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761   -1.1175   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3738    2.3153   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    3.4754   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    2.1323   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332    2.7099   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7836    1.0859   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5549   -0.3072    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  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
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  1  0
 31  2  1  0
 22  4  1  0
 31 23  1  0
 32  7  2  0
 33 11  2  0
 33 17  1  0
  6 34  1  0
 12 35  1  0
 14 36  1  0
 16 37  1  0
 25 38  1  0
 27 39  1  0
 29 40  1  0
 30 41  1  0
M  END


  Mrv0541 02241223392D          

 33 38  0  0  0  0            999 V2000
   -0.0407   -2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    2.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    1.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    1.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    1.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -1.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -1.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    0.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -0.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    1.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -3.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    2.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -1.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    3.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    1.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  2  0  0  0  0
  1 28  1  0  0  0  0
  2  3  2  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 31  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302901

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C(O)=C1O)C1=C(OC2=O)C(O)=C2OC(=O)C3=CC(O)=C(O)C4=C3C2=C1C(=O)O4

> <INCHI_IDENTIFIER>
InChI=1S/C21H8O12/c22-5-1-3-7(14(26)12(5)24)9-11-10-8-4(2-6(23)13(25)16(8)33-21(11)30)20(29)32-18(10)15(27)17(9)31-19(3)28/h1-2,22-27H

> <INCHI_KEY>
JTFOBWXMEHITKZ-UHFFFAOYSA-N

> <FORMULA>
C21H8O12

> <MOLECULAR_WEIGHT>
452.281

> <EXACT_MASS>
452.00157572

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.86156567467032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,6,12,18,19-hexahydroxy-10,14,21-trioxahexacyclo[14.6.2.0²,¹¹.0³,⁸.0¹³,²³.0²⁰,²⁴]tetracosa-1(23),2(11),3(8),4,6,12,16,18,20(24)-nonaene-9,15,22-trione

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.6608734

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.905848277612493

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.767284589650696

> <JCHEM_PKA_STRONGEST_BASIC>
-4.795999156173399

> <JCHEM_POLAR_SURFACE_AREA>
200.28

> <JCHEM_REFRACTIVITY>
105.45049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,12,18,19-hexahydroxy-10,14,21-trioxahexacyclo[14.6.2.0²,¹¹.0³,⁸.0¹³,²³.0²⁰,²⁴]tetracosa-1(23),2(11),3(8),4,6,12,16,18,20(24)-nonaene-9,15,22-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302901
     RDKit          3D
Flavogallol
 41 46  0  0  0  0  0  0  0  0999 V2000
   -4.5035   -2.0432    1.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -1.6289    1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -2.2729    1.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -1.8582    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -2.6003    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -3.8832    1.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -2.1238    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -2.8204    0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -2.3514    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -3.0429    0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -1.0498    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -0.5092   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    0.8567   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300    1.3457   -0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098    1.6039   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    2.9562   -0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    1.0561   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    1.7811   -0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    1.2863   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    2.1929   -0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -0.0397    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -0.5611    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    0.1220    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    1.0490   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711    1.5632   -1.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    1.4566   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408    2.3886   -2.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211    1.0135   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545    1.4509   -1.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574    0.0787    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409   -0.3258    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -0.8194    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -0.3116   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -4.2535    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761   -1.1175   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3738    2.3153   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    3.4754   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    2.1323   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332    2.7099   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7836    1.0859   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5549   -0.3072    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  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
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  1  0
 31  2  1  0
 22  4  1  0
 31 23  1  0
 32  7  2  0
 33 11  2  0
 33 17  1  0
  6 34  1  0
 12 35  1  0
 14 36  1  0
 16 37  1  0
 25 38  1  0
 27 39  1  0
 29 40  1  0
 30 41  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      -0.076  -4.367   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.455  -5.133   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.681  -4.367   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.681  -2.681   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.060  -1.915   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.060  -0.382   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.681   0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.681   1.915   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.302   2.681   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.455   4.367   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.076   5.133   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.302   4.367   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.681   5.133   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.060   4.520   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.060   2.834   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.681   2.221   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.302   2.834   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.076   1.915   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.076   0.384   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.302  -0.382   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.302  -1.915   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.076  -2.834   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.455  -2.834   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.834   0.689   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.455  -0.229   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.528  -1.302   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.439   2.068   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.302  -5.286   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.455  -6.665   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.439   5.286   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.439  -2.681   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.076   6.665   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.060   2.681   0.000  0.00  0.00           O+0
CONECT    1    2   22   28                                                  
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9   33                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   32                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   30                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17   24                                                  
CONECT   17   12   16   18                                                  
CONECT   18    9   17   19                                                  
CONECT   19   18   20   25                                                  
CONECT   20    7   19   21                                                  
CONECT   21    4   20   22                                                  
CONECT   22    1   21   23                                                  
CONECT   23   22                                                            
CONECT   24   16   25                                                       
CONECT   25   19   24   26                                                  
CONECT   26   25                                                            
CONECT   27   15                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30   14                                                            
CONECT   31    5                                                            
CONECT   32   11                                                            
CONECT   33    8                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

COMPND    HMDB0302901
HETATM    1  O1  UNL     1      -4.503  -2.043   1.894  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.409  -1.629   1.466  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.295  -2.273   1.552  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.129  -1.858   1.138  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.010  -2.600   1.255  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.100  -3.883   1.802  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.222  -2.124   0.857  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.324  -2.820   0.933  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.486  -2.351   0.567  1.00  0.00           C  
HETATM   10  O5  UNL     1       4.540  -3.043   0.638  1.00  0.00           O  
HETATM   11  C6  UNL     1       3.636  -1.050   0.072  1.00  0.00           C  
HETATM   12  C7  UNL     1       4.877  -0.509  -0.146  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.955   0.857  -0.451  1.00  0.00           C  
HETATM   14  O6  UNL     1       6.230   1.346  -0.667  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.810   1.604  -0.515  1.00  0.00           C  
HETATM   16  O7  UNL     1       3.918   2.956  -0.809  1.00  0.00           O  
HETATM   17  C10 UNL     1       2.550   1.056  -0.298  1.00  0.00           C  
HETATM   18  O8  UNL     1       1.483   1.781  -0.325  1.00  0.00           O  
HETATM   19  C11 UNL     1       0.265   1.286  -0.092  1.00  0.00           C  
HETATM   20  O9  UNL     1      -0.585   2.193  -0.120  1.00  0.00           O  
HETATM   21  C12 UNL     1       0.129  -0.040   0.193  1.00  0.00           C  
HETATM   22  C13 UNL     1      -1.074  -0.561   0.538  1.00  0.00           C  
HETATM   23  C14 UNL     1      -2.227   0.122   0.385  1.00  0.00           C  
HETATM   24  C15 UNL     1      -2.286   1.049  -0.703  1.00  0.00           C  
HETATM   25  O10 UNL     1      -1.271   1.563  -1.449  1.00  0.00           O  
HETATM   26  C16 UNL     1      -3.545   1.457  -1.130  1.00  0.00           C  
HETATM   27  O11 UNL     1      -3.641   2.389  -2.183  1.00  0.00           O  
HETATM   28  C17 UNL     1      -4.721   1.013  -0.596  1.00  0.00           C  
HETATM   29  O12 UNL     1      -5.955   1.451  -1.020  1.00  0.00           O  
HETATM   30  C18 UNL     1      -4.657   0.079   0.423  1.00  0.00           C  
HETATM   31  C19 UNL     1      -3.441  -0.326   0.835  1.00  0.00           C  
HETATM   32  C20 UNL     1       1.291  -0.819   0.339  1.00  0.00           C  
HETATM   33  C21 UNL     1       2.495  -0.312  -0.017  1.00  0.00           C  
HETATM   34  H1  UNL     1      -0.990  -4.253   2.102  1.00  0.00           H  
HETATM   35  H2  UNL     1       5.776  -1.118  -0.086  1.00  0.00           H  
HETATM   36  H3  UNL     1       6.374   2.315  -0.891  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.738   3.475  -0.985  1.00  0.00           H  
HETATM   38  H5  UNL     1      -1.409   2.132  -2.268  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.533   2.710  -2.522  1.00  0.00           H  
HETATM   40  H7  UNL     1      -6.784   1.086  -0.583  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.555  -0.307   0.869  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4
CONECT    4    5    5   22
CONECT    5    6    7
CONECT    6   34
CONECT    7    8   32   32
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   33   33
CONECT   12   13   13   35
CONECT   13   14   15
CONECT   14   36
CONECT   15   16   17   17
CONECT   16   37
CONECT   17   18   33
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   22   32
CONECT   22   23
CONECT   23   24   24   31
CONECT   24   25   26
CONECT   25   38
CONECT   26   27   28   28
CONECT   27   39
CONECT   28   29   30
CONECT   29   40
CONECT   30   31   31   41
CONECT   32   33
END

HMDB0302901
     RDKit          3D
Flavogallol
 41 46  0  0  0  0  0  0  0  0999 V2000
   -4.5035   -2.0432    1.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -1.6289    1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -2.2729    1.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -1.8582    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -2.6003    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -3.8832    1.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -2.1238    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -2.8204    0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -2.3514    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -3.0429    0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -1.0498    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -0.5092   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    0.8567   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300    1.3457   -0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098    1.6039   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    2.9562   -0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    1.0561   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    1.7811   -0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    1.2863   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    2.1929   -0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -0.0397    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -0.5611    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    0.1220    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    1.0490   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711    1.5632   -1.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    1.4566   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408    2.3886   -2.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211    1.0135   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545    1.4509   -1.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574    0.0787    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409   -0.3258    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -0.8194    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -0.3116   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -4.2535    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761   -1.1175   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3738    2.3153   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    3.4754   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    2.1323   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332    2.7099   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7836    1.0859   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5549   -0.3072    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  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
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  1  0
 31  2  1  0
 22  4  1  0
 31 23  1  0
 32  7  2  0
 33 11  2  0
 33 17  1  0
  6 34  1  0
 12 35  1  0
 14 36  1  0
 16 37  1  0
 25 38  1  0
 27 39  1  0
 29 40  1  0
 30 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₈O₁₂

Average Molecular Weight

452.281

Monoisotopic Molecular Weight

452.00157572

IUPAC Name

4,5,6,12,18,19-hexahydroxy-10,14,21-trioxahexacyclo[14.6.2.0²,¹¹.0³,⁸.0¹³,²³.0²⁰,²⁴]tetracosa-1(23),2(11),3(8),4,6,12,16,18,20(24)-nonaene-9,15,22-trione

Traditional Name

4,5,6,12,18,19-hexahydroxy-10,14,21-trioxahexacyclo[14.6.2.0²,¹¹.0³,⁸.0¹³,²³.0²⁰,²⁴]tetracosa-1(23),2(11),3(8),4,6,12,16,18,20(24)-nonaene-9,15,22-trione

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(C(O)=C1O)C1=C(OC2=O)C(O)=C2OC(=O)C3=CC(O)=C(O)C4=C3C2=C1C(=O)O4

InChI Identifier

InChI=1S/C21H8O12/c22-5-1-3-7(14(26)12(5)24)9-11-10-8-4(2-6(23)13(25)16(8)33-21(11)30)20(29)32-18(10)15(27)17(9)31-19(3)28/h1-2,22-27H

InChI Key

JTFOBWXMEHITKZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Ellagic_acid
Pyranocoumarin
Linear pyranocoumarin
Pyranochromene
7,8-dihydroxycoumarin
Coumarin
Isocoumarin
Benzopyran
1-benzopyran
2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Polyol
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Pomegranate (FooDB: FOOD00151)

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
logP	2.67	ALOGPS
logP	2.66	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	5.77	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	105.45 m³·mol⁻¹	ChemAxon
Polarizability	39.86 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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
AllCCS	[M+H]+	196.913	32859911
AllCCS	[M+H-H2O]+	194.342	32859911
AllCCS	[M+Na]+	199.955	32859911
AllCCS	[M+NH4]+	199.279	32859911
AllCCS	[M-H]-	195.066	32859911
AllCCS	[M+Na-2H]-	194.229	32859911
AllCCS	[M+HCOO]-	193.471	32859911
DeepCCS	[M+H]+	189.875	30932474
DeepCCS	[M-H]-	187.48	30932474
DeepCCS	[M-2H]-	220.362	30932474
DeepCCS	[M+Na]+	195.788	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Flavogallol,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C4C(=C(O)C(=C13)OC2=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C14	5145.8	Semi standard non polar	33892256
Flavogallol,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C4C(=C(O)C(=C13)OC2=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C14	5070.2	Standard non polar	33892256
Flavogallol,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C4C(=C(O)C(=C13)OC2=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C14	5378.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavogallol 10V, Positive-QTOF	splash10-0udi-0000900000-ef4a0e4d3f5d9ddc6388	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavogallol 20V, Positive-QTOF	splash10-0ue9-0000900000-28a6c3012aa9bfdc9fb4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavogallol 40V, Positive-QTOF	splash10-005c-0009300000-15425e1bba837636ee35	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavogallol 10V, Negative-QTOF	splash10-0zfr-0000900000-0e39cb0f856bece27cec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavogallol 20V, Negative-QTOF	splash10-0zfr-0001900000-085537164eb4b94d5949	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavogallol 40V, Negative-QTOF	splash10-0ik9-0119500000-628d5f4a8c090604150f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavogallol 10V, Positive-QTOF	splash10-0udi-0000900000-5f16f4cde27f8fc21eeb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavogallol 20V, Positive-QTOF	splash10-0udi-0000900000-5f16f4cde27f8fc21eeb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavogallol 40V, Positive-QTOF	splash10-076r-0005900000-f16ea3fb91d267a52114	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavogallol 10V, Negative-QTOF	splash10-0udi-0000900000-5ebb1de845c06de1c13c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavogallol 20V, Negative-QTOF	splash10-0udi-0000900000-5c3134f1de84a1bfe4ad	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavogallol 40V, Negative-QTOF	splash10-03kd-0009200000-d26ad3c391f4272302e2	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB006783

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15559252

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Flavogallol (HMDB0302901)

MOL for HMDB0302901 (Flavogallol)

3D MOL for HMDB0302901 (Flavogallol)

3D SDF for HMDB0302901 (Flavogallol)

3D-SDF for HMDB0302901 (Flavogallol)

PDB for HMDB0302901 (Flavogallol)

3D PDB for HMDB0302901 (Flavogallol)

SMILES for HMDB0302901 (Flavogallol)

INCHI for HMDB0302901 (Flavogallol)

Structure for HMDB0302901 (Flavogallol)

3D Structure for HMDB0302901 (Flavogallol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra