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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:50:32 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040309

Secondary Accession Numbers

HMDB40309

Metabolite Identification

Common Name

8-Hydroxy-3',4',5',7-tetramethoxyflavan

Description

8-Hydroxy-3',4',5',7-tetramethoxyflavan belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 8-Hydroxy-3',4',5',7-tetramethoxyflavan has been detected, but not quantified in, fruits. This could make 8-hydroxy-3',4',5',7-tetramethoxyflavan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 8-Hydroxy-3',4',5',7-tetramethoxyflavan.

Structure

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


  Mrv0541 05061311452D          

 25 27  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    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
    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 14  2  0  0  0  0
 18 11  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21 14  1  0  0  0  0
 22  2  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 16  1  0  0  0  0
 24  4  1  0  0  0  0
 24 19  1  0  0  0  0
 25 13  1  0  0  0  0
 25 18  1  0  0  0  0
M  END

HMDB0040309
     RDKit          3D
8-Hydroxy-3',4',5',7-tetramethoxyflavan
 47 49  0  0  0  0  0  0  0  0999 V2000
    6.8541   -0.8451   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6796   -1.4377   -0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471   -0.6612   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    0.6926   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875    1.5053   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346    0.9816    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875   -0.3775    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.1946    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303   -2.5498    0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -0.8774    0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -0.1193    1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -0.1388    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    1.0196    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    1.0415   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    2.2180   -0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    3.4080    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -0.1155   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -0.0629   -1.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0444   -0.2422   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -1.2774   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -2.4362   -1.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -3.6598   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -1.3000    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    1.2639    1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    1.7875    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7022   -1.5360   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1478    0.0606   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801   -0.5684   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854    1.1472   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    2.5735   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302   -3.1359    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -0.6638    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    1.9844    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141    3.3130    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    3.7434   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072    4.1760    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6410    0.6833   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968   -0.9959   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9324   -0.6591    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562   -4.5058   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -3.6201   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292   -3.8829    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090   -2.1982    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    1.1527    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    1.9480    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    2.8651    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    1.4964   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 11 24  1  0
 24 25  1  0
  8  3  1  0
 23 12  1  0
 25  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
M  END


  Mrv0541 05061311452D          

 25 27  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    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
    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 14  2  0  0  0  0
 18 11  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21 14  1  0  0  0  0
 22  2  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 16  1  0  0  0  0
 24  4  1  0  0  0  0
 24 19  1  0  0  0  0
 25 13  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040309

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-21-14-8-6-11-5-7-13(25-18(11)17(14)20)12-9-15(22-2)19(24-4)16(10-12)23-3/h6,8-10,13,20H,5,7H2,1-4H3

> <INCHI_KEY>
SAGNKCOQTWVSNK-UHFFFAOYSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.3744

> <EXACT_MASS>
346.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.23490857335478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-ol

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.150021524666667

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.422251770726938

> <JCHEM_PKA_STRONGEST_BASIC>
-4.224921992312663

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
92.5483

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040309
     RDKit          3D
8-Hydroxy-3',4',5',7-tetramethoxyflavan
 47 49  0  0  0  0  0  0  0  0999 V2000
    6.8541   -0.8451   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6796   -1.4377   -0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471   -0.6612   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    0.6926   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875    1.5053   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346    0.9816    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875   -0.3775    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.1946    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303   -2.5498    0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -0.8774    0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -0.1193    1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -0.1388    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    1.0196    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    1.0415   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    2.2180   -0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    3.4080    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -0.1155   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -0.0629   -1.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0444   -0.2422   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -1.2774   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -2.4362   -1.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -3.6598   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -1.3000    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    1.2639    1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    1.7875    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7022   -1.5360   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1478    0.0606   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801   -0.5684   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854    1.1472   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    2.5735   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302   -3.1359    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -0.6638    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    1.9844    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141    3.3130    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    3.7434   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072    4.1760    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6410    0.6833   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968   -0.9959   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9324   -0.6591    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562   -4.5058   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -3.6201   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292   -3.8829    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090   -2.1982    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    1.1527    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    1.9480    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    2.8651    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    1.4964   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 11 24  1  0
 24 25  1  0
  8  3  1  0
 23 12  1  0
 25  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   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  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    7   11                                                       
CONECT    6    8   11                                                       
CONECT    7    5   13                                                       
CONECT    8    6   14                                                       
CONECT    9   12   15                                                       
CONECT   10   12   16                                                       
CONECT   11    5    6   18                                                  
CONECT   12    9   10   13                                                  
CONECT   13    7   12   25                                                  
CONECT   14    8   17   21                                                  
CONECT   15    9   19   22                                                  
CONECT   16   10   19   23                                                  
CONECT   17   14   18   20                                                  
CONECT   18   11   17   25                                                  
CONECT   19   15   16   24                                                  
CONECT   20   17                                                            
CONECT   21    1   14                                                       
CONECT   22    2   15                                                       
CONECT   23    3   16                                                       
CONECT   24    4   19                                                       
CONECT   25   13   18                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0040309
HETATM    1  C1  UNL     1       6.854  -0.845  -1.129  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.680  -1.438  -0.605  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.547  -0.661  -0.343  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.584   0.693  -0.601  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.488   1.505  -0.359  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.335   0.982   0.145  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.288  -0.378   0.407  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.390  -1.195   0.164  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.330  -2.550   0.430  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.105  -0.877   0.917  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.099  -0.119   1.557  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.174  -0.139   0.791  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.881   1.020   0.612  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.083   1.042  -0.105  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.793   2.218  -0.281  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.286   3.408   0.276  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.583  -0.116  -0.650  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.774  -0.063  -1.354  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.044  -0.242  -0.769  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.876  -1.277  -0.473  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.374  -2.436  -1.017  1.00  0.00           O  
HETATM   22  C16 UNL     1      -2.675  -3.660  -0.858  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.682  -1.300   0.239  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.610   1.264   1.782  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.111   1.787   0.436  1.00  0.00           C  
HETATM   26  H1  UNL     1       7.702  -1.536  -1.126  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.148   0.061  -0.543  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.680  -0.568  -2.208  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.485   1.147  -1.003  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.525   2.574  -0.565  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.130  -3.136   0.252  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.105  -0.664   2.520  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.583   1.984   0.997  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.114   3.313   1.370  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.370   3.743  -0.269  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.107   4.176   0.167  1.00  0.00           H  
HETATM   37  H12 UNL     1      -6.641   0.683  -0.763  1.00  0.00           H  
HETATM   38  H13 UNL     1      -6.597  -0.996  -1.401  1.00  0.00           H  
HETATM   39  H14 UNL     1      -5.932  -0.659   0.269  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.256  -4.506  -1.268  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.672  -3.620  -1.341  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.529  -3.883   0.233  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.109  -2.198   0.393  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.549   1.153   2.404  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.044   1.948   2.307  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.303   2.865   0.463  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.344   1.496  -0.331  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   25
CONECT    7    8    8   10
CONECT    8    9
CONECT    9   31
CONECT   10   11
CONECT   11   12   24   32
CONECT   12   13   13   23
CONECT   13   14   33
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   34   35   36
CONECT   17   18   20
CONECT   18   19
CONECT   19   37   38   39
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   40   41   42
CONECT   23   43
CONECT   24   25   44   45
CONECT   25   46   47
END

HMDB0040309
     RDKit          3D
8-Hydroxy-3',4',5',7-tetramethoxyflavan
 47 49  0  0  0  0  0  0  0  0999 V2000
    6.8541   -0.8451   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6796   -1.4377   -0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471   -0.6612   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    0.6926   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875    1.5053   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346    0.9816    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875   -0.3775    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.1946    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303   -2.5498    0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -0.8774    0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -0.1193    1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -0.1388    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    1.0196    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    1.0415   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    2.2180   -0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    3.4080    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -0.1155   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -0.0629   -1.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0444   -0.2422   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -1.2774   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -2.4362   -1.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -3.6598   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -1.3000    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    1.2639    1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    1.7875    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7022   -1.5360   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1478    0.0606   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801   -0.5684   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854    1.1472   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    2.5735   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302   -3.1359    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -0.6638    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    1.9844    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141    3.3130    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    3.7434   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072    4.1760    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6410    0.6833   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968   -0.9959   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9324   -0.6591    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562   -4.5058   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -3.6201   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292   -3.8829    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090   -2.1982    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    1.1527    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    1.9480    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    2.8651    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    1.4964   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 11 24  1  0
 24 25  1  0
  8  3  1  0
 23 12  1  0
 25  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O₆

Average Molecular Weight

346.3744

Monoisotopic Molecular Weight

346.141638436

IUPAC Name

7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-ol

Traditional Name

7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-ol

CAS Registry Number

133342-94-6

SMILES

COC1=CC(=CC(OC)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2

InChI Identifier

InChI=1S/C19H22O6/c1-21-14-8-6-11-5-7-13(25-18(11)17(14)20)12-9-15(22-2)19(24-4)16(10-12)23-3/h6,8-10,13,20H,5,7H2,1-4H3

InChI Key

SAGNKCOQTWVSNK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040309)

Cellular substructure

Membrane (HMDB: HMDB0040309)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040309)

Source

Exogenous

Food

Food (HMDB: HMDB0040309)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040309)

Not Available

Nutrient (HMDB: HMDB0040309)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	154 °C	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	0.017 g/L	ALOGPS
logP	2.78	ALOGPS
logP	3.15	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.42	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.55 m³·mol⁻¹	ChemAxon
Polarizability	37.23 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]+	184.42	31661259
DarkChem	[M-H]-	182.352	31661259
DeepCCS	[M+H]+	182.079	30932474
DeepCCS	[M-H]-	179.721	30932474
DeepCCS	[M-2H]-	213.907	30932474
DeepCCS	[M+Na]+	189.478	30932474
AllCCS	[M+H]+	183.4	32859911
AllCCS	[M+H-H2O]+	180.2	32859911
AllCCS	[M+NH4]+	186.4	32859911
AllCCS	[M+Na]+	187.2	32859911
AllCCS	[M-H]-	187.5	32859911
AllCCS	[M+Na-2H]-	187.5	32859911
AllCCS	[M+HCOO]-	187.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxy-3',4',5',7-tetramethoxyflavan	COC1=CC(=CC(OC)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2	4056.1	Standard polar	33892256
8-Hydroxy-3',4',5',7-tetramethoxyflavan	COC1=CC(=CC(OC)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2	2763.6	Standard non polar	33892256
8-Hydroxy-3',4',5',7-tetramethoxyflavan	COC1=CC(=CC(OC)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2	2845.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxy-3',4',5',7-tetramethoxyflavan,1TMS,isomer #1	COC1=CC(C2CCC3=CC=C(OC)C(O[Si](C)(C)C)=C3O2)=CC(OC)=C1OC	2763.5	Semi standard non polar	33892256
8-Hydroxy-3',4',5',7-tetramethoxyflavan,1TBDMS,isomer #1	COC1=CC(C2CCC3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3O2)=CC(OC)=C1OC	2984.8	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 - 8-Hydroxy-3',4',5',7-tetramethoxyflavan GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-0309000000-fcfd34c4b91c560d6044	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxy-3',4',5',7-tetramethoxyflavan GC-MS (1 TMS) - 70eV, Positive	splash10-0uk9-3219600000-c817490e1ff3fda88e16	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxy-3',4',5',7-tetramethoxyflavan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxy-3',4',5',7-tetramethoxyflavan 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 - 8-Hydroxy-3',4',5',7-tetramethoxyflavan 10V, Positive-QTOF	splash10-0002-0419000000-6b855f93544b4e97a825	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-3',4',5',7-tetramethoxyflavan 20V, Positive-QTOF	splash10-0udi-0912000000-f2e8308af90c956f449e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-3',4',5',7-tetramethoxyflavan 40V, Positive-QTOF	splash10-0fri-0900000000-7355532dbcab81c2161e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-3',4',5',7-tetramethoxyflavan 10V, Negative-QTOF	splash10-0002-0009000000-943667621b4b9ceb9b11	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-3',4',5',7-tetramethoxyflavan 20V, Negative-QTOF	splash10-0f6t-0329000000-2b0ea05ceb81057c6949	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-3',4',5',7-tetramethoxyflavan 40V, Negative-QTOF	splash10-0kbb-1490000000-03d65133363ed518fd15	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-3',4',5',7-tetramethoxyflavan 10V, Positive-QTOF	splash10-0002-0009000000-eff6750d518a19a2f825	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-3',4',5',7-tetramethoxyflavan 20V, Positive-QTOF	splash10-0002-0219000000-227bbc7dc3d7531c0743	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-3',4',5',7-tetramethoxyflavan 40V, Positive-QTOF	splash10-0bu0-0391000000-7948180f877b62376216	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-3',4',5',7-tetramethoxyflavan 10V, Negative-QTOF	splash10-0002-0009000000-4596b1ec701d08b3219b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-3',4',5',7-tetramethoxyflavan 20V, Negative-QTOF	splash10-01ot-0149000000-08c531fea8a4a78c0931	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-3',4',5',7-tetramethoxyflavan 40V, Negative-QTOF	splash10-0006-2497000000-88a44c2ec41d1cbeed41	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB020032

KNApSAcK ID

Not Available

Chemspider ID

35014924

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75072282

PDB ID

Not Available

ChEBI ID

175394

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.. .

Showing metabocard for 8-Hydroxy-3',4',5',7-tetramethoxyflavan (HMDB0040309)

MOL for HMDB0040309 (8-Hydroxy-3',4',5',7-tetramethoxyflavan)

3D MOL for HMDB0040309 (8-Hydroxy-3',4',5',7-tetramethoxyflavan)

3D SDF for HMDB0040309 (8-Hydroxy-3',4',5',7-tetramethoxyflavan)

3D-SDF for HMDB0040309 (8-Hydroxy-3',4',5',7-tetramethoxyflavan)

PDB for HMDB0040309 (8-Hydroxy-3',4',5',7-tetramethoxyflavan)

3D PDB for HMDB0040309 (8-Hydroxy-3',4',5',7-tetramethoxyflavan)

SMILES for HMDB0040309 (8-Hydroxy-3',4',5',7-tetramethoxyflavan)

INCHI for HMDB0040309 (8-Hydroxy-3',4',5',7-tetramethoxyflavan)

Structure for HMDB0040309 (8-Hydroxy-3',4',5',7-tetramethoxyflavan)

3D Structure for HMDB0040309 (8-Hydroxy-3',4',5',7-tetramethoxyflavan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra