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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:50:39 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040311

Secondary Accession Numbers

HMDB40311

Metabolite Identification

Common Name

3',4',5',7,8-Pentamethoxyflavan

Description

3',4',5',7,8-Pentamethoxyflavan belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. 3',4',5',7,8-Pentamethoxyflavan has been detected, but not quantified in, fruits. This could make 3',4',5',7,8-pentamethoxyflavan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3',4',5',7,8-Pentamethoxyflavan.

Structure

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


  Mrv0541 05061311452D          

 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
   -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
    0.7145    3.7125    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
    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    2.4750    0.0000 C   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
    1.4289    3.3000    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
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 20 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21 15  1  0  0  0  0
 22  2  1  0  0  0  0
 22 16  1  0  0  0  0
 23  3  1  0  0  0  0
 23 17  1  0  0  0  0
 24  4  1  0  0  0  0
 24 19  1  0  0  0  0
 25  5  1  0  0  0  0
 25 20  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0040311
     RDKit          3D
3',4',5',7,8-Pentamethoxyflavan
 50 52  0  0  0  0  0  0  0  0999 V2000
    3.0610   -3.6376   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -2.4392    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572   -1.1893   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -0.9689   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    0.2954   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    0.4545   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    1.8520   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    2.3078   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    1.2882   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    1.6741    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646    0.7470    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -0.5867    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405   -1.5068    0.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649   -1.1061    1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438   -0.9669   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -2.2893   -0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418   -2.7161   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -0.0470   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -0.4392   -1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    1.3949   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    1.1950    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    2.2936    0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    3.6187    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -0.0755    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013   -0.2755    0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -0.4349    2.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -3.7208   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428   -4.5019    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920   -3.6512   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -1.8654   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    0.1232   -2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    2.5238   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207    1.8535   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    3.2490   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    2.4501    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011    2.7180    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510    1.0214    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7615   -2.0038    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8386   -0.4510    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8380   -0.5473    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563   -1.8736   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -3.1560   -2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690   -3.4225   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    2.4059   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    3.7767    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    4.2947    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    3.8643   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802    0.5280    2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.9336    2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   -1.1233    2.5011 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 19  6  1  0
 18  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
M  END


  Mrv0541 05061311452D          

 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
   -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
    0.7145    3.7125    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
    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    2.4750    0.0000 C   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
    1.4289    3.3000    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
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 20 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21 15  1  0  0  0  0
 22  2  1  0  0  0  0
 22 16  1  0  0  0  0
 23  3  1  0  0  0  0
 23 17  1  0  0  0  0
 24  4  1  0  0  0  0
 24 19  1  0  0  0  0
 25  5  1  0  0  0  0
 25 20  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040311

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-21-15-9-7-12-6-8-14(26-18(12)20(15)25-5)13-10-16(22-2)19(24-4)17(11-13)23-3/h7,9-11,14H,6,8H2,1-5H3

> <INCHI_KEY>
PAGHIDUEYGMXRM-UHFFFAOYSA-N

> <FORMULA>
C20H24O6

> <MOLECULAR_WEIGHT>
360.401

> <EXACT_MASS>
360.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.113000531306255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.2959155806666676

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.152271888798438

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
97.03059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040311
     RDKit          3D
3',4',5',7,8-Pentamethoxyflavan
 50 52  0  0  0  0  0  0  0  0999 V2000
    3.0610   -3.6376   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -2.4392    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572   -1.1893   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -0.9689   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    0.2954   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    0.4545   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    1.8520   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    2.3078   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    1.2882   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    1.6741    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646    0.7470    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -0.5867    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405   -1.5068    0.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649   -1.1061    1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438   -0.9669   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -2.2893   -0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418   -2.7161   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -0.0470   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -0.4392   -1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    1.3949   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    1.1950    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    2.2936    0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    3.6187    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -0.0755    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013   -0.2755    0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -0.4349    2.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -3.7208   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428   -4.5019    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920   -3.6512   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -1.8654   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    0.1232   -2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    2.5238   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207    1.8535   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    3.2490   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    2.4501    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011    2.7180    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510    1.0214    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7615   -2.0038    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8386   -0.4510    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8380   -0.5473    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563   -1.8736   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -3.1560   -2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690   -3.4225   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    2.4059   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    3.7767    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    4.2947    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    3.8643   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802    0.5280    2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.9336    2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   -1.1233    2.5011 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 19  6  1  0
 18  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  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       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   6.930   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  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+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       2.667   6.160   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   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6    8   12                                                       
CONECT    7    9   12                                                       
CONECT    8    6   14                                                       
CONECT    9    7   15                                                       
CONECT   10   13   16                                                       
CONECT   11   13   17                                                       
CONECT   12    6    7   18                                                  
CONECT   13   10   11   14                                                  
CONECT   14    8   13   26                                                  
CONECT   15    9   20   21                                                  
CONECT   16   10   19   22                                                  
CONECT   17   11   19   23                                                  
CONECT   18   12   20   26                                                  
CONECT   19   16   17   24                                                  
CONECT   20   15   18   25                                                  
CONECT   21    1   15                                                       
CONECT   22    2   16                                                       
CONECT   23    3   17                                                       
CONECT   24    4   19                                                       
CONECT   25    5   20                                                       
CONECT   26   14   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0040311
HETATM    1  C1  UNL     1       3.061  -3.638  -0.375  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.702  -2.439   0.015  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.157  -1.189  -0.200  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.941  -0.969  -0.812  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.425   0.295  -1.011  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.115   0.455  -1.672  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.393   1.852  -1.730  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.057   2.308  -0.455  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.075   1.288  -0.093  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.208   1.674   0.637  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.165   0.747   0.984  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.049  -0.587   0.632  1.00  0.00           C  
HETATM   13  O2  UNL     1      -5.041  -1.507   1.000  1.00  0.00           O  
HETATM   14  C12 UNL     1      -6.165  -1.106   1.727  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.944  -0.967  -0.081  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.806  -2.289  -0.443  1.00  0.00           O  
HETATM   17  C14 UNL     1      -3.342  -2.716  -1.682  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.980  -0.047  -0.433  1.00  0.00           C  
HETATM   19  O4  UNL     1      -0.856  -0.439  -1.159  1.00  0.00           O  
HETATM   20  C16 UNL     1       2.135   1.395  -0.590  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.355   1.195   0.025  1.00  0.00           C  
HETATM   22  O5  UNL     1       4.079   2.294   0.452  1.00  0.00           O  
HETATM   23  C18 UNL     1       3.657   3.619   0.304  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.856  -0.075   0.216  1.00  0.00           C  
HETATM   25  O6  UNL     1       5.101  -0.276   0.844  1.00  0.00           O  
HETATM   26  C20 UNL     1       5.207  -0.435   2.236  1.00  0.00           C  
HETATM   27  H1  UNL     1       3.099  -3.721  -1.489  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.543  -4.502   0.081  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.992  -3.651  -0.044  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.396  -1.865  -1.137  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.277   0.123  -2.743  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.363   2.524  -2.126  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.221   1.853  -2.504  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.603   3.249  -0.671  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.371   2.450   0.378  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.301   2.718   0.914  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.051   1.021   1.548  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.761  -2.004   1.988  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.839  -0.451   1.104  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.838  -0.547   2.623  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.756  -1.874  -2.275  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.524  -3.156  -2.288  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.169  -3.422  -1.510  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.801   2.406  -0.708  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.674   3.777   0.809  1.00  0.00           H  
HETATM   46  H20 UNL     1       4.380   4.295   0.793  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.570   3.864  -0.755  1.00  0.00           H  
HETATM   48  H22 UNL     1       5.280   0.528   2.781  1.00  0.00           H  
HETATM   49  H23 UNL     1       4.287  -0.934   2.616  1.00  0.00           H  
HETATM   50  H24 UNL     1       6.061  -1.123   2.501  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   30
CONECT    5    6   20   20
CONECT    6    7   19   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   10   18
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   13   15
CONECT   13   14
CONECT   14   38   39   40
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   41   42   43
CONECT   18   19
CONECT   20   21   44
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   45   46   47
CONECT   24   25
CONECT   25   26
CONECT   26   48   49   50
END

HMDB0040311
     RDKit          3D
3',4',5',7,8-Pentamethoxyflavan
 50 52  0  0  0  0  0  0  0  0999 V2000
    3.0610   -3.6376   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -2.4392    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572   -1.1893   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -0.9689   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    0.2954   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    0.4545   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    1.8520   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    2.3078   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    1.2882   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    1.6741    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646    0.7470    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -0.5867    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405   -1.5068    0.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649   -1.1061    1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438   -0.9669   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -2.2893   -0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418   -2.7161   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -0.0470   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -0.4392   -1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    1.3949   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    1.1950    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    2.2936    0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    3.6187    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -0.0755    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013   -0.2755    0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -0.4349    2.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -3.7208   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428   -4.5019    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920   -3.6512   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -1.8654   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    0.1232   -2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    2.5238   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207    1.8535   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    3.2490   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    2.4501    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011    2.7180    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510    1.0214    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7615   -2.0038    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8386   -0.4510    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8380   -0.5473    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563   -1.8736   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -3.1560   -2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690   -3.4225   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    2.4059   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    3.7767    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    4.2947    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    3.8643   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802    0.5280    2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.9336    2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   -1.1233    2.5011 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 19  6  1  0
 18  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₆

Average Molecular Weight

360.401

Monoisotopic Molecular Weight

360.1572885

IUPAC Name

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

Traditional Name

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

CAS Registry Number

133342-91-3

SMILES

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

InChI Identifier

InChI=1S/C20H24O6/c1-21-15-9-7-12-6-8-14(26-18(12)20(15)25-5)13-10-16(22-2)19(24-4)17(11-13)23-3/h7,9-11,14H,6,8H2,1-5H3

InChI Key

PAGHIDUEYGMXRM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040311)

Cellular substructure

Membrane (HMDB: HMDB0040311)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040311)

Source

Exogenous

Food

Food (HMDB: HMDB0040311)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040311)

Not Available

Nutrient (HMDB: HMDB0040311)

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	1.12 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	3.69	ALOGPS
logP	3.3	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.03 m³·mol⁻¹	ChemAxon
Polarizability	39.11 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	188.246	31661259
DarkChem	[M-H]-	187.944	31661259
DeepCCS	[M+H]+	184.974	30932474
DeepCCS	[M-H]-	182.601	30932474
DeepCCS	[M-2H]-	216.937	30932474
DeepCCS	[M+Na]+	192.423	30932474
AllCCS	[M+H]+	187.0	32859911
AllCCS	[M+H-H2O]+	183.9	32859911
AllCCS	[M+NH4]+	189.9	32859911
AllCCS	[M+Na]+	190.7	32859911
AllCCS	[M-H]-	192.5	32859911
AllCCS	[M+Na-2H]-	192.7	32859911
AllCCS	[M+HCOO]-	193.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3',4',5',7,8-Pentamethoxyflavan	COC1=CC(=CC(OC)=C1OC)C1CCC2=C(O1)C(OC)=C(OC)C=C2	4027.1	Standard polar	33892256
3',4',5',7,8-Pentamethoxyflavan	COC1=CC(=CC(OC)=C1OC)C1CCC2=C(O1)C(OC)=C(OC)C=C2	2780.8	Standard non polar	33892256
3',4',5',7,8-Pentamethoxyflavan	COC1=CC(=CC(OC)=C1OC)C1CCC2=C(O1)C(OC)=C(OC)C=C2	2791.9	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 - 3',4',5',7,8-Pentamethoxyflavan GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kb-0309000000-381c85c6203881a5cf1f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 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 - 3',4',5',7,8-Pentamethoxyflavan 10V, Positive-QTOF	splash10-03di-0419000000-4e1ae0039e3c7e8ceb80	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 20V, Positive-QTOF	splash10-014i-0911000000-f65d531bfdffa06e6f21	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 40V, Positive-QTOF	splash10-0gbi-0900000000-a64246c107e47e57c4f7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 10V, Negative-QTOF	splash10-0a4i-0009000000-f964a39c68c04856ae62	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 20V, Negative-QTOF	splash10-066u-0309000000-7b86823703793bd7be41	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 40V, Negative-QTOF	splash10-056r-0190000000-3a1fbb356f94142dd206	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 10V, Positive-QTOF	splash10-03di-0009000000-a7f3d2194a9b40fe82d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 20V, Positive-QTOF	splash10-03di-0109000000-f269d94becc31e88638d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 40V, Positive-QTOF	splash10-05di-0392000000-a91b30d829f9fb096283	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 10V, Negative-QTOF	splash10-0a4i-0009000000-d6fe99be8012d24cd96c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 20V, Negative-QTOF	splash10-07fs-0029000000-9cfe65c32320408de47a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavan 40V, Negative-QTOF	splash10-0ab9-2298000000-7cfaf49efc77b4a6a1fc	2021-09-22	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

FDB020034

KNApSAcK ID

C00057022

Chemspider ID

28284719

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24750459

PDB ID

Not Available

ChEBI ID

175634

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1882571

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 3',4',5',7,8-Pentamethoxyflavan (HMDB0040311)

MOL for HMDB0040311 (3',4',5',7,8-Pentamethoxyflavan)

3D MOL for HMDB0040311 (3',4',5',7,8-Pentamethoxyflavan)

3D SDF for HMDB0040311 (3',4',5',7,8-Pentamethoxyflavan)

3D-SDF for HMDB0040311 (3',4',5',7,8-Pentamethoxyflavan)

PDB for HMDB0040311 (3',4',5',7,8-Pentamethoxyflavan)

3D PDB for HMDB0040311 (3',4',5',7,8-Pentamethoxyflavan)

SMILES for HMDB0040311 (3',4',5',7,8-Pentamethoxyflavan)

INCHI for HMDB0040311 (3',4',5',7,8-Pentamethoxyflavan)

Structure for HMDB0040311 (3',4',5',7,8-Pentamethoxyflavan)

3D Structure for HMDB0040311 (3',4',5',7,8-Pentamethoxyflavan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra