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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:00:50 UTC

Update Date

2022-03-07 02:55:30 UTC

HMDB ID

HMDB0037755

Secondary Accession Numbers

HMDB37755

Metabolite Identification

Common Name

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

Description

3,3',4',5,7,8-Hexamethoxyflavone 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. Thus, 3,3',4',5,7,8-hexamethoxyflavone is considered to be a flavonoid. 3,3',4',5,7,8-Hexamethoxyflavone has been detected, but not quantified in, citrus and sweet oranges (Citrus sinensis). This could make 3,3',4',5,7,8-hexamethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,3',4',5,7,8-Hexamethoxyflavone.

Structure

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


  Mrv0541 05061310002D          

 29 31  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
   -0.7145   -0.4125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 17  2  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 24  2  1  0  0  0  0
 24 13  1  0  0  0  0
 25  3  1  0  0  0  0
 25 14  1  0  0  0  0
 26  4  1  0  0  0  0
 26 15  1  0  0  0  0
 27  5  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  0  0  0  0
 28 21  1  0  0  0  0
 29 18  1  0  0  0  0
 29 20  1  0  0  0  0
M  END

HMDB0037755
     RDKit          3D
3,3',4',5,7,8-Hexamethoxyflavone
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.9418   -0.8875    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1305    0.1341    0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402   -0.0788    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -1.2294    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -1.4600    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -0.5252    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325   -0.7182    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    0.3519    0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    0.3905    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592    1.5521   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    2.7054   -0.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    2.9815   -1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157    1.5615   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    2.7216   -0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    2.7569   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324    0.4028   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -0.7643    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -1.9777    0.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6443   -2.0281    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -0.7933    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -1.9619    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -3.0336    0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -1.8888    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -3.0831    0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -3.9936   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    0.6480    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    0.8653    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    2.0334   -0.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    3.0593   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120   -1.8808    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182   -0.6549    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -1.0001    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322   -2.0113    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630   -2.3949    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    3.8680   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    2.0782   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    3.1624   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781    1.9188   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528    3.6759   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405    2.5726    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241    0.3762   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0465   -1.1922    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507   -2.9565    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778   -1.9849   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -4.6762    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423   -4.5993   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -3.4481   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    1.3905   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    2.6414   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710    3.7950   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    3.5792   -0.0953 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 23  7  2  0
 20  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
M  END


  Mrv0541 05061310002D          

 29 31  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
   -0.7145   -0.4125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 17  2  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 24  2  1  0  0  0  0
 24 13  1  0  0  0  0
 25  3  1  0  0  0  0
 25 14  1  0  0  0  0
 26  4  1  0  0  0  0
 26 15  1  0  0  0  0
 27  5  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  0  0  0  0
 28 21  1  0  0  0  0
 29 18  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037755

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=C(OC)C2=C1C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(25-3)10-15(26-4)19(27-5)20(16)29-18/h7-10H,1-6H3

> <INCHI_KEY>
XBZIUXVIWRAJKB-UHFFFAOYSA-N

> <FORMULA>
C21H22O8

> <MOLECULAR_WEIGHT>
402.3946

> <EXACT_MASS>
402.13146768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.42862242316556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.0450318116666657

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.132971917998693

> <JCHEM_POLAR_SURFACE_AREA>
81.68000000000002

> <JCHEM_REFRACTIVITY>
106.0058

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gossypetin hexamethyl ether

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037755
     RDKit          3D
3,3',4',5,7,8-Hexamethoxyflavone
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.9418   -0.8875    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1305    0.1341    0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402   -0.0788    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -1.2294    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -1.4600    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -0.5252    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325   -0.7182    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    0.3519    0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    0.3905    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592    1.5521   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    2.7054   -0.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    2.9815   -1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157    1.5615   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    2.7216   -0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    2.7569   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324    0.4028   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -0.7643    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -1.9777    0.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6443   -2.0281    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -0.7933    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -1.9619    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -3.0336    0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -1.8888    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -3.0831    0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -3.9936   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    0.6480    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    0.8653    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    2.0334   -0.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    3.0593   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120   -1.8808    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182   -0.6549    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -1.0001    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322   -2.0113    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630   -2.3949    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    3.8680   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    2.0782   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    3.1624   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781    1.9188   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528    3.6759   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405    2.5726    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241    0.3762   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0465   -1.1922    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507   -2.9565    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778   -1.9849   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -4.6762    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423   -4.5993   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -3.4481   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    1.3905   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    2.6414   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710    3.7950   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    3.5792   -0.0953 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 23  7  2  0
 20  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  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       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   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   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   11                                                       
CONECT    8    7   12                                                       
CONECT    9   11   13                                                       
CONECT   10   14   15                                                       
CONECT   11    7    9   18                                                  
CONECT   12    8   13   23                                                  
CONECT   13    9   12   24                                                  
CONECT   14   10   16   25                                                  
CONECT   15   10   19   26                                                  
CONECT   16   14   17   20                                                  
CONECT   17   16   21   22                                                  
CONECT   18   11   21   29                                                  
CONECT   19   15   20   27                                                  
CONECT   20   16   19   29                                                  
CONECT   21   17   18   28                                                  
CONECT   22   17                                                            
CONECT   23    1   12                                                       
CONECT   24    2   13                                                       
CONECT   25    3   14                                                       
CONECT   26    4   15                                                       
CONECT   27    5   19                                                       
CONECT   28    6   21                                                       
CONECT   29   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0037755
HETATM    1  C1  UNL     1       6.942  -0.887   1.269  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.130   0.134   0.719  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.740  -0.079   0.683  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.187  -1.229   1.162  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.824  -1.460   1.136  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.973  -0.525   0.620  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.532  -0.718   0.518  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.192   0.352   0.229  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.479   0.391   0.095  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.159   1.552  -0.208  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.399   2.705  -0.368  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.929   2.982  -1.683  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.516   1.562  -0.342  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.203   2.722  -0.645  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.609   2.757  -0.790  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.232   0.403  -0.176  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.574  -0.764   0.126  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.224  -1.978   0.310  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.644  -2.028   0.182  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.187  -0.793   0.267  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.531  -1.962   0.569  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.164  -3.034   0.725  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.133  -1.889   0.689  1.00  0.00           C  
HETATM   24  O7  UNL     1       0.483  -3.083   0.980  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.878  -3.994  -0.048  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.541   0.648   0.133  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.886   0.865   0.164  1.00  0.00           C  
HETATM   28  O8  UNL     1       4.448   2.033  -0.321  1.00  0.00           O  
HETATM   29  C21 UNL     1       3.631   3.059  -0.875  1.00  0.00           C  
HETATM   30  H1  UNL     1       6.712  -1.881   0.805  1.00  0.00           H  
HETATM   31  H2  UNL     1       8.018  -0.655   1.186  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.724  -1.000   2.357  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.832  -2.011   1.586  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.463  -2.395   1.567  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.277   3.868  -1.600  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.379   2.078  -2.024  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.830   3.162  -2.300  1.00  0.00           H  
HETATM   38  H9  UNL     1      -5.878   1.919  -1.488  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.953   3.676  -1.298  1.00  0.00           H  
HETATM   40  H11 UNL     1      -6.140   2.573   0.146  1.00  0.00           H  
HETATM   41  H12 UNL     1      -5.324   0.376  -0.277  1.00  0.00           H  
HETATM   42  H13 UNL     1      -6.046  -1.192   0.811  1.00  0.00           H  
HETATM   43  H14 UNL     1      -6.051  -2.956   0.641  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.978  -1.985  -0.861  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.634  -4.676   0.390  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.042  -4.599  -0.404  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.298  -3.448  -0.924  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.863   1.391  -0.276  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.945   2.641  -1.661  1.00  0.00           H  
HETATM   50  H21 UNL     1       4.271   3.795  -1.403  1.00  0.00           H  
HETATM   51  H22 UNL     1       3.034   3.579  -0.095  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   26
CONECT    7    8   23   23
CONECT    8    9
CONECT    9   10   10   20
CONECT   10   11   13
CONECT   11   12
CONECT   12   35   36   37
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   38   39   40
CONECT   16   17   41
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   42   43   44
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25
CONECT   25   45   46   47
CONECT   26   27   27   48
CONECT   27   28
CONECT   28   29
CONECT   29   49   50   51
END

HMDB0037755
     RDKit          3D
3,3',4',5,7,8-Hexamethoxyflavone
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.9418   -0.8875    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1305    0.1341    0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402   -0.0788    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -1.2294    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -1.4600    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -0.5252    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325   -0.7182    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    0.3519    0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    0.3905    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592    1.5521   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    2.7054   -0.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    2.9815   -1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157    1.5615   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    2.7216   -0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    2.7569   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324    0.4028   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -0.7643    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -1.9777    0.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6443   -2.0281    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -0.7933    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -1.9619    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -3.0336    0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -1.8888    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -3.0831    0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -3.9936   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    0.6480    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    0.8653    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    2.0334   -0.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    3.0593   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120   -1.8808    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182   -0.6549    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -1.0001    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322   -2.0113    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630   -2.3949    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    3.8680   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    2.0782   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    3.1624   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781    1.9188   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528    3.6759   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405    2.5726    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241    0.3762   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0465   -1.1922    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507   -2.9565    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778   -1.9849   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -4.6762    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423   -4.5993   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -3.4481   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    1.3905   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    2.6414   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710    3.7950   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    3.5792   -0.0953 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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  6 26  1  0
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  1 30  1  0
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  1 32  1  0
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 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3,4-Dimethoxyphenyl)-3,5,7,8-tetramethoxy-4H-1-benzopyran-4-one	HMDB
3,5,7,8,3',4'-Hexamethoxyflavone	HMDB
3-chloro-4-Methylanilinium hydrogen sulphate	HMDB
Gossypetin hexamethyl ether	HMDB

Chemical Formula

C₂₁H₂₂O₈

Average Molecular Weight

402.3946

Monoisotopic Molecular Weight

402.13146768

IUPAC Name

2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxy-4H-chromen-4-one

Traditional Name

gossypetin hexamethyl ether

CAS Registry Number

7741-47-1

SMILES

COC1=CC(OC)=C(OC)C2=C1C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1

InChI Identifier

InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(25-3)10-15(26-4)19(27-5)20(16)29-18/h7-10H,1-6H3

InChI Key

XBZIUXVIWRAJKB-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
3-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Flavone
3-methoxychromone
Chromone
1-benzopyran
Benzopyran
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous ester
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113255 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037755)
Cytoplasm (HMDB: HMDB0037755)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037755)

Source

Exogenous

Food

Food (HMDB: HMDB0037755)

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)
Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0037755)

Not Available

Nutrient (HMDB: HMDB0037755)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	170 - 172 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	15.03 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	0.0095 g/L	ALOGPS
logP	2.48	ALOGPS
logP	2.05	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	81.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.01 m³·mol⁻¹	ChemAxon
Polarizability	41.43 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]+	196.174	31661259
DarkChem	[M-H]-	196.985	31661259
DeepCCS	[M+H]+	193.547	30932474
DeepCCS	[M-H]-	191.189	30932474
DeepCCS	[M-2H]-	224.899	30932474
DeepCCS	[M+Na]+	200.128	30932474
AllCCS	[M+H]+	193.9	32859911
AllCCS	[M+H-H2O]+	191.0	32859911
AllCCS	[M+NH4]+	196.6	32859911
AllCCS	[M+Na]+	197.4	32859911
AllCCS	[M-H]-	199.3	32859911
AllCCS	[M+Na-2H]-	199.3	32859911
AllCCS	[M+HCOO]-	199.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3',4',5,7,8-Hexamethoxyflavone	COC1=CC(OC)=C(OC)C2=C1C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1	4744.9	Standard polar	33892256
3,3',4',5,7,8-Hexamethoxyflavone	COC1=CC(OC)=C(OC)C2=C1C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1	3390.3	Standard non polar	33892256
3,3',4',5,7,8-Hexamethoxyflavone	COC1=CC(OC)=C(OC)C2=C1C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1	3378.4	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 - 3,3',4',5,7,8-Hexamethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-0219000000-5ffc5aa8b873cf9ae692	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4',5,7,8-Hexamethoxyflavone 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 - 3,3',4',5,7,8-Hexamethoxyflavone 10V, Positive-QTOF	splash10-0udi-0000900000-56d67cbecf78fc5d3f10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,7,8-Hexamethoxyflavone 20V, Positive-QTOF	splash10-0udi-0001900000-932172e09c721220bb8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,7,8-Hexamethoxyflavone 40V, Positive-QTOF	splash10-045i-1359000000-e34c767d835e69e2f0fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,7,8-Hexamethoxyflavone 10V, Negative-QTOF	splash10-0udi-0000900000-96ecc0f5180a95facdec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,7,8-Hexamethoxyflavone 20V, Negative-QTOF	splash10-0udi-0006900000-94619482929b580cd219	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,7,8-Hexamethoxyflavone 40V, Negative-QTOF	splash10-08g3-1739000000-78d10512872fe28d61bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,7,8-Hexamethoxyflavone 10V, Negative-QTOF	splash10-0udi-0000900000-8d74c9163b0fa9cff6fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,7,8-Hexamethoxyflavone 20V, Negative-QTOF	splash10-0udi-0031900000-a911f7ec7597f07b81af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,7,8-Hexamethoxyflavone 40V, Negative-QTOF	splash10-0a4s-1932100000-43e437324dc46f9a08a3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,7,8-Hexamethoxyflavone 10V, Positive-QTOF	splash10-0udi-0000900000-3ecd8c89d3cf77141250	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,7,8-Hexamethoxyflavone 20V, Positive-QTOF	splash10-0udi-0000900000-5e387adacb734b7a51ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4',5,7,8-Hexamethoxyflavone 40V, Positive-QTOF	splash10-0ik9-2191300000-8e53a6fe976d38ebc797	2021-09-24	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

FDB016894

KNApSAcK ID

C00004745

Chemspider ID

128872

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146093

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1863441

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 3,3',4',5,7,8-Hexamethoxyflavone (HMDB0037755)

MOL for HMDB0037755 (3,3',4',5,7,8-Hexamethoxyflavone)

3D MOL for HMDB0037755 (3,3',4',5,7,8-Hexamethoxyflavone)

3D SDF for HMDB0037755 (3,3',4',5,7,8-Hexamethoxyflavone)

3D-SDF for HMDB0037755 (3,3',4',5,7,8-Hexamethoxyflavone)

PDB for HMDB0037755 (3,3',4',5,7,8-Hexamethoxyflavone)

3D PDB for HMDB0037755 (3,3',4',5,7,8-Hexamethoxyflavone)

SMILES for HMDB0037755 (3,3',4',5,7,8-Hexamethoxyflavone)

INCHI for HMDB0037755 (3,3',4',5,7,8-Hexamethoxyflavone)

Structure for HMDB0037755 (3,3',4',5,7,8-Hexamethoxyflavone)

3D Structure for HMDB0037755 (3,3',4',5,7,8-Hexamethoxyflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra