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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:51:05 UTC

Update Date

2022-03-07 02:55:25 UTC

HMDB ID

HMDB0037598

Secondary Accession Numbers

HMDB37598

Metabolite Identification

Common Name

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

Description

5-Hydroxy-3',4',7,8-tetramethoxyflavone 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, 5-hydroxy-3',4',7,8-tetramethoxyflavone is considered to be a flavonoid. 5-Hydroxy-3',4',7,8-tetramethoxyflavone has been detected, but not quantified in, herbs and spices. This could make 5-hydroxy-3',4',7,8-tetramethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Hydroxy-3',4',7,8-tetramethoxyflavone.

Structure

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


  Mrv0541 02241209432D          

 26 28  0  0  0  0            999 V2000
    2.5005   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 21  1  0  0  0  0
 18 26  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END

HMDB0037598
     RDKit          3D
5-Hydroxy-3',4',7,8-tetramethoxyflavone
 44 46  0  0  0  0  0  0  0  0999 V2000
   -5.6430    0.3296   -2.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005    0.0281   -1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387    0.0050   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306    0.2787   -1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    0.2444   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413   -0.0442    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -0.0508    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -0.3271    2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -0.3353    2.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -0.5941    3.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.0505    1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249   -0.0345    2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -0.2913    3.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.2746    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    0.5442   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600    0.8492   -1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    0.8899   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    0.5197   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    0.7873   -1.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -0.3511   -2.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    0.2257    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    0.2124   -0.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -0.3135    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -0.2889    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465   -0.5547    1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -0.8565    2.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2167   -0.5092   -3.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774    1.2535   -3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7002    0.4344   -3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    0.5128   -2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    0.4654   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.5551    2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.5137    4.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223    0.2865    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1189    1.4996   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886   -0.1826   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154    1.3497    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -0.4235   -3.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -1.2854   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.1663   -3.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -0.5475    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5662   -1.8131    2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0819   -0.8565    2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -0.0448    2.9062 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
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 22  7  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 23 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
M  END


  Mrv0541 02241209432D          

 26 28  0  0  0  0            999 V2000
    2.5005   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 21  1  0  0  0  0
 18 26  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037598

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-22-13-6-5-10(7-15(13)23-2)14-8-11(20)17-12(21)9-16(24-3)18(25-4)19(17)26-14/h5-9,21H,1-4H3

> <INCHI_KEY>
HIUKQMVQSJHRNC-UHFFFAOYSA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.342

> <EXACT_MASS>
358.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.73987405382797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.6831347143333333

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.05185456246241

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.080415791987697

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287039657764768

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
94.8049

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037598
     RDKit          3D
5-Hydroxy-3',4',7,8-tetramethoxyflavone
 44 46  0  0  0  0  0  0  0  0999 V2000
   -5.6430    0.3296   -2.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005    0.0281   -1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387    0.0050   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306    0.2787   -1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    0.2444   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413   -0.0442    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -0.0508    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -0.3271    2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -0.3353    2.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -0.5941    3.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.0505    1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249   -0.0345    2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -0.2913    3.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.2746    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    0.5442   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600    0.8492   -1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    0.8899   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    0.5197   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    0.7873   -1.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -0.3511   -2.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    0.2257    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    0.2124   -0.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -0.3135    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -0.2889    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465   -0.5547    1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -0.8565    2.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2167   -0.5092   -3.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774    1.2535   -3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7002    0.4344   -3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    0.5128   -2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    0.4654   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.5551    2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.5137    4.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223    0.2865    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1189    1.4996   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886   -0.1826   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154    1.3497    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -0.4235   -3.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -1.2854   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.1663   -3.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -0.5475    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5662   -1.8131    2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0819   -0.8565    2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -0.0448    2.9062 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
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 22  7  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 23 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.668  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.668   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.335   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.335  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.666   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.666   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.666   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.666   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.333   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.668   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.333   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.666   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.002  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.335  -3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.333   4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.333  -1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.002   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.001  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.337   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.337  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2    6   18                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5   19                                                  
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12   16                                                  
CONECT   12    7   11                                                       
CONECT   13   10   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   11   15   21                                                  
CONECT   17    9                                                            
CONECT   18    1   26                                                       
CONECT   19    6   23                                                       
CONECT   20   13                                                            
CONECT   21   16   24                                                       
CONECT   22   15   25                                                       
CONECT   23   19                                                            
CONECT   24   21                                                            
CONECT   25   22                                                            
CONECT   26   18                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0037598
HETATM    1  C1  UNL     1      -5.643   0.330  -2.980  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.501   0.028  -1.606  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.239   0.005  -1.022  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.131   0.279  -1.795  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.906   0.244  -1.176  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.741  -0.044   0.150  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.378  -0.051   0.701  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.113  -0.327   2.012  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.169  -0.335   2.539  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.367  -0.594   3.747  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.226  -0.051   1.697  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.525  -0.035   2.125  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.897  -0.291   3.391  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.503   0.275   1.146  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.212   0.544  -0.145  1.00  0.00           C  
HETATM   16  O4  UNL     1       5.160   0.849  -1.117  1.00  0.00           O  
HETATM   17  C13 UNL     1       6.533   0.890  -0.769  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.911   0.520  -0.536  1.00  0.00           C  
HETATM   19  O5  UNL     1       2.515   0.787  -1.859  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.454  -0.351  -2.715  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.890   0.226   0.360  1.00  0.00           C  
HETATM   22  O6  UNL     1       0.650   0.212  -0.057  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.824  -0.313   0.914  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.089  -0.289   0.322  1.00  0.00           C  
HETATM   25  O7  UNL     1      -5.246  -0.555   1.042  1.00  0.00           O  
HETATM   26  C19 UNL     1      -5.103  -0.857   2.418  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.217  -0.509  -3.576  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.077   1.253  -3.219  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.700   0.434  -3.266  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.213   0.513  -2.852  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.043   0.465  -1.813  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.896  -0.555   2.710  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.392  -0.514   4.171  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.522   0.286   1.485  1.00  0.00           H  
HETATM   35  H9  UNL     1       7.119   1.500  -1.502  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.889  -0.183  -0.768  1.00  0.00           H  
HETATM   37  H11 UNL     1       6.715   1.350   0.217  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.435  -0.424  -3.229  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.278  -1.285  -2.123  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.611  -0.166  -3.419  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.763  -0.548   1.962  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.566  -1.813   2.591  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.082  -0.857   2.939  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.500  -0.045   2.906  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    6   31
CONECT    6    7   23
CONECT    7    8    8   22
CONECT    8    9   32
CONECT    9   10   10   11
CONECT   11   12   12   21
CONECT   12   13   14
CONECT   13   33
CONECT   14   15   15   34
CONECT   15   16   18
CONECT   16   17
CONECT   17   35   36   37
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   38   39   40
CONECT   21   22
CONECT   23   24   24   41
CONECT   24   25
CONECT   25   26
CONECT   26   42   43   44
END

HMDB0037598
     RDKit          3D
5-Hydroxy-3',4',7,8-tetramethoxyflavone
 44 46  0  0  0  0  0  0  0  0999 V2000
   -5.6430    0.3296   -2.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005    0.0281   -1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387    0.0050   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306    0.2787   -1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    0.2444   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413   -0.0442    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -0.0508    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -0.3271    2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -0.3353    2.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -0.5941    3.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.0505    1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249   -0.0345    2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -0.2913    3.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.2746    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    0.5442   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600    0.8492   -1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    0.8899   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    0.5197   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    0.7873   -1.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -0.3511   -2.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    0.2257    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    0.2124   -0.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -0.3135    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -0.2889    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465   -0.5547    1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -0.8565    2.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2167   -0.5092   -3.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774    1.2535   -3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7002    0.4344   -3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    0.5128   -2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    0.4654   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.5551    2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.5137    4.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223    0.2865    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1189    1.4996   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886   -0.1826   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154    1.3497    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -0.4235   -3.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -1.2854   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.1663   -3.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -0.5475    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5662   -1.8131    2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0819   -0.8565    2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -0.0448    2.9062 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
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 22  7  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 23 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3,4-Dimethoxyphenyl)-5-hydroxy-7,8-dimethoxy-4H-1-benzopyran-4-one	HMDB
5-Hydroxy-7,8,3',4'-tetramethoxyflavone	HMDB
Hypolaetin 7,8,3',4'-tetramethyl ether	HMDB

Chemical Formula

C₁₉H₁₈O₇

Average Molecular Weight

358.342

Monoisotopic Molecular Weight

358.10525293

IUPAC Name

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

Traditional Name

2-(3,4-dimethoxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-one

CAS Registry Number

13003-74-2

SMILES

COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2O

InChI Identifier

InChI=1S/C19H18O7/c1-22-13-6-5-10(7-15(13)23-2)14-8-11(20)17-12(21)9-16(24-3)18(25-4)19(17)26-14/h5-9,21H,1-4H3

InChI Key

HIUKQMVQSJHRNC-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
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
O-dimethoxybenzene
Dimethoxybenzene
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111402 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037598)

Cellular substructure

Membrane (HMDB: HMDB0037598)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037598)

Source

Exogenous

Food

Food (HMDB: HMDB0037598)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037598)

Not Available

Nutrient (HMDB: HMDB0037598)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	210 - 212 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	17.26 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	0.024 g/L	ALOGPS
logP	2.97	ALOGPS
logP	2.68	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.08	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.8 m³·mol⁻¹	ChemAxon
Polarizability	36.74 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]+	186.91	31661259
DarkChem	[M-H]-	188.599	31661259
DeepCCS	[M+H]+	181.69	30932474
DeepCCS	[M-H]-	179.332	30932474
DeepCCS	[M-2H]-	213.513	30932474
DeepCCS	[M+Na]+	188.741	30932474
AllCCS	[M+H]+	183.5	32859911
AllCCS	[M+H-H2O]+	180.2	32859911
AllCCS	[M+NH4]+	186.5	32859911
AllCCS	[M+Na]+	187.4	32859911
AllCCS	[M-H]-	186.6	32859911
AllCCS	[M+Na-2H]-	186.3	32859911
AllCCS	[M+HCOO]-	186.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-3',4',7,8-tetramethoxyflavone	COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2O	4901.0	Standard polar	33892256
5-Hydroxy-3',4',7,8-tetramethoxyflavone	COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2O	3268.6	Standard non polar	33892256
5-Hydroxy-3',4',7,8-tetramethoxyflavone	COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2O	3297.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-3',4',7,8-tetramethoxyflavone,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(OC)=C3O2)C=C1OC	3284.7	Semi standard non polar	33892256
5-Hydroxy-3',4',7,8-tetramethoxyflavone,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(OC)=C3O2)C=C1OC	3501.4	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 - 5-Hydroxy-3',4',7,8-tetramethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-0209000000-25abb21feafd96646cea	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-3',4',7,8-tetramethoxyflavone GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-2326900000-e7b1255a4b8797775b1e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-3',4',7,8-tetramethoxyflavone 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 - 5-Hydroxy-3',4',7,8-tetramethoxyflavone 10V, Negative-QTOF	splash10-0a4i-0009000000-aa1d6251b4ed6d5daa23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3',4',7,8-tetramethoxyflavone 20V, Negative-QTOF	splash10-0a4i-0029000000-d9b3c3a2b926e8230d61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3',4',7,8-tetramethoxyflavone 40V, Negative-QTOF	splash10-044r-1194000000-48a20bbffda4249e9b25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3',4',7,8-tetramethoxyflavone 10V, Negative-QTOF	splash10-0a4i-0009000000-c2a6e417d0c66429ddb2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3',4',7,8-tetramethoxyflavone 20V, Negative-QTOF	splash10-0btc-0009000000-a54253352e5830c744da	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3',4',7,8-tetramethoxyflavone 10V, Positive-QTOF	splash10-0a4i-0009000000-a5abe23f47d870637f72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3',4',7,8-tetramethoxyflavone 20V, Positive-QTOF	splash10-0a4i-0009000000-29b21bfcefb6fdab3bc8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3',4',7,8-tetramethoxyflavone 40V, Positive-QTOF	splash10-0ir1-0497000000-68355c9c47dcaf825068	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3',4',7,8-tetramethoxyflavone 10V, Positive-QTOF	splash10-0a4i-0009000000-9216d00d19e0b6ee7720	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3',4',7,8-tetramethoxyflavone 20V, Positive-QTOF	splash10-0a4i-0009000000-e8d30684b099443b2b9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3',4',7,8-tetramethoxyflavone 40V, Positive-QTOF	splash10-014u-0369000000-d822bbc0b64b3bffdd0e	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

FDB016708

KNApSAcK ID

C00003911

Chemspider ID

8126272

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9950661

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1862621

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 5-Hydroxy-3',4',7,8-tetramethoxyflavone (HMDB0037598)

MOL for HMDB0037598 (5-Hydroxy-3',4',7,8-tetramethoxyflavone)

3D MOL for HMDB0037598 (5-Hydroxy-3',4',7,8-tetramethoxyflavone)

3D SDF for HMDB0037598 (5-Hydroxy-3',4',7,8-tetramethoxyflavone)

3D-SDF for HMDB0037598 (5-Hydroxy-3',4',7,8-tetramethoxyflavone)

PDB for HMDB0037598 (5-Hydroxy-3',4',7,8-tetramethoxyflavone)

3D PDB for HMDB0037598 (5-Hydroxy-3',4',7,8-tetramethoxyflavone)

SMILES for HMDB0037598 (5-Hydroxy-3',4',7,8-tetramethoxyflavone)

INCHI for HMDB0037598 (5-Hydroxy-3',4',7,8-tetramethoxyflavone)

Structure for HMDB0037598 (5-Hydroxy-3',4',7,8-tetramethoxyflavone)

3D Structure for HMDB0037598 (5-Hydroxy-3',4',7,8-tetramethoxyflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra