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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:40:49 UTC

Update Date

2022-03-07 02:53:54 UTC

HMDB ID

HMDB0033905

Secondary Accession Numbers

HMDB33905

Metabolite Identification

Common Name

2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan

Description

2',8-Dihydroxy-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. 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan has been detected, but not quantified in, fruits. This could make 2',8-dihydroxy-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 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan.

Structure

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


  Mrv0541 05061307262D          

 26 28  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
   -4.2868    3.3000    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
    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
    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
   -1.4289    3.3000    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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   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
   -3.5724    3.7125    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
    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
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22 13  1  0  0  0  0
 23  2  1  0  0  0  0
 23 14  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
M  END

HMDB0033905
     RDKit          3D
2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan
 48 50  0  0  0  0  0  0  0  0999 V2000
    7.0100   -1.8912    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507   -1.7697    1.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566   -1.0669    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -0.4834   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    0.2247   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    0.3221   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -0.2360    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -0.9300    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -1.5315    2.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -0.0884    0.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    0.7516   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    0.5297   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -0.6996   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -0.8334   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -2.0343   -0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744   -3.2615   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    0.3214    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    0.1894    0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0144    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    1.5514    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    2.7302    0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836    3.4400   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    1.6357    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    2.9118    0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    0.1681   -1.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    0.9848   -1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016   -0.8858    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5044   -2.7179    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.0503    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -0.5220   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254    0.6988   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -1.4852    2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    1.7883   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -1.5596   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -3.9752    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -3.7825   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -3.1596   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0110   -0.3280    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2222    0.9759    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210   -0.6919    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614    2.9521   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804    3.4875   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    4.5160   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706    3.2850   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.8648   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    0.3972   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    0.9525   -2.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    2.0201   -1.5602 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
 23 24  1  0
 11 25  1  0
 25 26  1  0
  8  3  1  0
 23 12  1  0
 26  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 11 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
M  END


  Mrv0541 05061307262D          

 26 28  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
   -4.2868    3.3000    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
    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
    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
   -1.4289    3.3000    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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   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
   -3.5724    3.7125    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
    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
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22 13  1  0  0  0  0
 23  2  1  0  0  0  0
 23 14  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033905

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-22-13-8-6-10-5-7-12(26-17(10)16(13)21)11-9-14(23-2)18(24-3)19(25-4)15(11)20/h6,8-9,12,20-21H,5,7H2,1-4H3

> <INCHI_KEY>
XVWADHIDSZCAFC-UHFFFAOYSA-N

> <FORMULA>
C19H22O7

> <MOLECULAR_WEIGHT>
362.3738

> <EXACT_MASS>
362.136553058

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.9905225639496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.846456203000001

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.132111915076651

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.327741552428533

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237165974088294

> <JCHEM_POLAR_SURFACE_AREA>
86.61000000000001

> <JCHEM_REFRACTIVITY>
94.5292

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033905
     RDKit          3D
2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan
 48 50  0  0  0  0  0  0  0  0999 V2000
    7.0100   -1.8912    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507   -1.7697    1.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566   -1.0669    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -0.4834   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    0.2247   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    0.3221   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -0.2360    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -0.9300    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -1.5315    2.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -0.0884    0.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    0.7516   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    0.5297   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -0.6996   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -0.8334   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -2.0343   -0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744   -3.2615   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    0.3214    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    0.1894    0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0144    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    1.5514    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    2.7302    0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836    3.4400   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    1.6357    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    2.9118    0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    0.1681   -1.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    0.9848   -1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016   -0.8858    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5044   -2.7179    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.0503    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -0.5220   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254    0.6988   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -1.4852    2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    1.7883   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -1.5596   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -3.9752    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -3.7825   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -3.1596   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0110   -0.3280    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2222    0.9759    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210   -0.6919    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614    2.9521   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804    3.4875   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    4.5160   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706    3.2850   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.8648   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    0.3972   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    0.9525   -2.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    2.0201   -1.5602 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
 23 24  1  0
 11 25  1  0
 25 26  1  0
  8  3  1  0
 23 12  1  0
 26  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 11 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  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      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   9.240   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.668   3.850   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      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5    7   10                                                       
CONECT    6    8   10                                                       
CONECT    7    5   12                                                       
CONECT    8    6   13                                                       
CONECT    9   11   14                                                       
CONECT   10    5    6   17                                                  
CONECT   11    9   12   15                                                  
CONECT   12    7   11   26                                                  
CONECT   13    8   16   22                                                  
CONECT   14    9   18   23                                                  
CONECT   15   11   19   20                                                  
CONECT   16   13   17   21                                                  
CONECT   17   10   16   26                                                  
CONECT   18   14   19   24                                                  
CONECT   19   15   18   25                                                  
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22    1   13                                                       
CONECT   23    2   14                                                       
CONECT   24    3   18                                                       
CONECT   25    4   19                                                       
CONECT   26   12   17                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0033905
HETATM    1  C1  UNL     1       7.010  -1.891   1.126  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.651  -1.770   1.509  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.757  -1.067   0.727  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.205  -0.483  -0.428  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.351   0.225  -1.261  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.042   0.322  -0.891  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.502  -0.236   0.272  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.404  -0.930   1.057  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.988  -1.532   2.233  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.138  -0.088   0.602  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.379   0.752  -0.309  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.064   0.530  -0.229  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.698  -0.700  -0.260  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.052  -0.833  -0.067  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.712  -2.034  -0.078  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.074  -3.262  -0.216  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.854   0.321   0.174  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.197   0.189   0.358  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.000   0.014   1.447  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.256   1.551   0.213  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.978   2.730   0.443  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.384   3.440  -0.740  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.871   1.636   0.013  1.00  0.00           C  
HETATM   24  O7  UNL     1      -1.357   2.912   0.064  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.829   0.168  -1.685  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.140   0.985  -1.899  1.00  0.00           C  
HETATM   27  H1  UNL     1       7.502  -0.886   1.343  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.504  -2.718   1.624  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.147  -2.050   0.022  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.239  -0.522  -0.770  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.725   0.699  -2.186  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.036  -1.485   2.521  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.682   1.788  -0.216  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.038  -1.560  -0.448  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.419  -3.975   0.596  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.219  -3.782  -1.166  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.976  -3.160  -0.093  1.00  0.00           H  
HETATM   38  H12 UNL     1      -7.011  -0.328   1.109  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.222   0.976   2.004  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.621  -0.692   2.249  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.261   2.952  -1.213  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.580   3.487  -1.497  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.556   4.516  -0.461  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.471   3.285  -0.047  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.116  -0.865  -1.551  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.116   0.397  -2.474  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.497   0.953  -2.910  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.912   2.020  -1.560  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   26
CONECT    7    8    8   10
CONECT    8    9
CONECT    9   32
CONECT   10   11
CONECT   11   12   25   33
CONECT   12   13   13   23
CONECT   13   14   34
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   35   36   37
CONECT   17   18   20
CONECT   18   19
CONECT   19   38   39   40
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   41   42   43
CONECT   23   24
CONECT   24   44
CONECT   25   26   45   46
CONECT   26   47   48
END

HMDB0033905
     RDKit          3D
2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan
 48 50  0  0  0  0  0  0  0  0999 V2000
    7.0100   -1.8912    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507   -1.7697    1.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566   -1.0669    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -0.4834   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    0.2247   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    0.3221   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -0.2360    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -0.9300    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -1.5315    2.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -0.0884    0.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    0.7516   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    0.5297   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -0.6996   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -0.8334   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -2.0343   -0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744   -3.2615   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    0.3214    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    0.1894    0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0144    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    1.5514    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    2.7302    0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836    3.4400   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    1.6357    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    2.9118    0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    0.1681   -1.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    0.9848   -1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016   -0.8858    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5044   -2.7179    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.0503    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -0.5220   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254    0.6988   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -1.4852    2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    1.7883   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -1.5596   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -3.9752    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -3.7825   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -3.1596   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0110   -0.3280    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2222    0.9759    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210   -0.6919    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614    2.9521   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804    3.4875   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    4.5160   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706    3.2850   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.8648   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    0.3972   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    0.9525   -2.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    2.0201   -1.5602 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
 23 24  1  0
 11 25  1  0
 25 26  1  0
  8  3  1  0
 23 12  1  0
 26  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 11 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O₇

Average Molecular Weight

362.3738

Monoisotopic Molecular Weight

362.136553058

IUPAC Name

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

Traditional Name

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

CAS Registry Number

133342-95-7

SMILES

COC1=C(O)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1

InChI Identifier

InChI=1S/C19H22O7/c1-22-13-8-6-10-5-7-12(26-17(10)16(13)21)11-9-14(23-2)18(24-3)19(25-4)15(11)20/h6,8-9,12,20-21H,5,7H2,1-4H3

InChI Key

XVWADHIDSZCAFC-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033905)
Cytoplasm (HMDB: HMDB0033905)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033905)

Source

Exogenous

Food

Food (HMDB: HMDB0033905)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033905)

Not Available

Nutrient (HMDB: HMDB0033905)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.093 g/L	ALOGPS
logP	2.26	ALOGPS
logP	2.85	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.53 m³·mol⁻¹	ChemAxon
Polarizability	37.99 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]+	183.702	31661259
DarkChem	[M-H]-	181.495	31661259
DeepCCS	[M+H]+	190.101	30932474
DeepCCS	[M-H]-	187.601	30932474
DeepCCS	[M-2H]-	222.035	30932474
DeepCCS	[M+Na]+	197.675	30932474
AllCCS	[M+H]+	186.4	32859911
AllCCS	[M+H-H2O]+	183.4	32859911
AllCCS	[M+NH4]+	189.3	32859911
AllCCS	[M+Na]+	190.1	32859911
AllCCS	[M-H]-	190.0	32859911
AllCCS	[M+Na-2H]-	190.1	32859911
AllCCS	[M+HCOO]-	190.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan	COC1=C(O)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1	4210.5	Standard polar	33892256
2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan	COC1=C(O)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1	2889.0	Standard non polar	33892256
2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan	COC1=C(O)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1	2966.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan,1TMS,isomer #1	COC1=CC=C2CCC(C3=CC(OC)=C(OC)C(OC)=C3O)OC2=C1O[Si](C)(C)C	2843.4	Semi standard non polar	33892256
2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan,1TMS,isomer #2	COC1=CC=C2CCC(C3=CC(OC)=C(OC)C(OC)=C3O[Si](C)(C)C)OC2=C1O	2880.9	Semi standard non polar	33892256
2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan,2TMS,isomer #1	COC1=CC=C2CCC(C3=CC(OC)=C(OC)C(OC)=C3O[Si](C)(C)C)OC2=C1O[Si](C)(C)C	2794.9	Semi standard non polar	33892256
2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan,1TBDMS,isomer #1	COC1=CC=C2CCC(C3=CC(OC)=C(OC)C(OC)=C3O)OC2=C1O[Si](C)(C)C(C)(C)C	3059.5	Semi standard non polar	33892256
2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan,1TBDMS,isomer #2	COC1=CC=C2CCC(C3=CC(OC)=C(OC)C(OC)=C3O[Si](C)(C)C(C)(C)C)OC2=C1O	3100.7	Semi standard non polar	33892256
2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan,2TBDMS,isomer #1	COC1=CC=C2CCC(C3=CC(OC)=C(OC)C(OC)=C3O[Si](C)(C)C(C)(C)C)OC2=C1O[Si](C)(C)C(C)(C)C	3195.5	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 - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-0109000000-c547ebdabbe6be5fb84e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan GC-MS (2 TMS) - 70eV, Positive	splash10-0006-0010900000-cce0d74815c9d1e58e7c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',8-Dihydroxy-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 - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 10V, Positive-QTOF	splash10-03di-0419000000-55abe05653672f8b5037	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 20V, Positive-QTOF	splash10-0udi-0912000000-3166a7cfeeaa62a5fa21	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 40V, Positive-QTOF	splash10-0zg0-2920000000-44604ad68f7eb40a3231	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 10V, Negative-QTOF	splash10-03di-0109000000-7adc1a56f2190eb427e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 20V, Negative-QTOF	splash10-0w2a-0429000000-c4caf5f763ada2cf512c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 40V, Negative-QTOF	splash10-0l6v-4693000000-1744274ce40f2440b1d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 10V, Negative-QTOF	splash10-03di-0009000000-3641473be3d2154cbbd8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 20V, Negative-QTOF	splash10-0400-0009000000-fa5f3a228aaab43b9371	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 40V, Negative-QTOF	splash10-0pbc-2096000000-04ab30c35b9e9fc6e3d9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 10V, Positive-QTOF	splash10-03di-0009000000-fad54621590706318cfc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 20V, Positive-QTOF	splash10-03di-0409000000-08d6e875a94b0c62fb63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan 40V, Positive-QTOF	splash10-0002-0962000000-7c0c6ff395198985bf19	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012101

KNApSAcK ID

Not Available

Chemspider ID

35013674

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75072284

PDB ID

Not Available

ChEBI ID

175642

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 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan (HMDB0033905)

MOL for HMDB0033905 (2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan)

3D MOL for HMDB0033905 (2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan)

3D SDF for HMDB0033905 (2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan)

3D-SDF for HMDB0033905 (2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan)

PDB for HMDB0033905 (2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan)

3D PDB for HMDB0033905 (2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan)

SMILES for HMDB0033905 (2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan)

INCHI for HMDB0033905 (2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan)

Structure for HMDB0033905 (2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan)

3D Structure for HMDB0033905 (2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra