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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-08 21:43:47 UTC

Update Date

2022-03-07 03:17:33 UTC

HMDB ID

HMDB0029227

Secondary Accession Numbers

HMDB29227

Metabolite Identification

Common Name

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

Description

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

Structure

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


  Mrv0541 02241212232D          

 28 30  0  0  0  0            999 V2000
   -3.2411   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -0.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    0.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    1.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    0.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    0.3830    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
  4 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0029227
     RDKit          3D
5-Hydroxy-3,3',4',7,8-pentamethoxyflavone
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.5740    3.1029   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365    1.7000   -0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381    1.1718   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    1.9891   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    1.4365   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007    0.0554   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   -0.4619   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    0.4294    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    0.0850    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    1.0593    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594    2.3715    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    2.9083    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    0.7495    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820    1.7481    0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6437    1.3908    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7057   -0.5652    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593   -1.5821    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -2.8471   -0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -1.2378   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -2.1660   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -3.3664   -0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -1.7776   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -2.8004   -0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -3.1885   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -0.7236   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -0.1908   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321   -1.0038    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374   -2.3974    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405    3.5135   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464    3.3581   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    3.6139    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588    3.0656   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    2.0615   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692    3.1894    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    3.7928    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    2.1641    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806    0.8109    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2981    2.2691    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9286    0.7853   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635   -0.8047    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -3.7328   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -3.9227   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -3.6028   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214   -2.2657   -2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -1.7945    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -2.9420    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -2.6501    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -2.7984   -0.7607 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
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 22  7  2  0
 19  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END


  Mrv0541 02241212232D          

 28 30  0  0  0  0            999 V2000
   -3.2411   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -0.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    0.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    1.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    0.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    0.3830    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
  4 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029227

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c1-23-12-7-6-10(8-13(12)24-2)17-20(27-5)16(22)15-11(21)9-14(25-3)18(26-4)19(15)28-17/h6-9,21H,1-5H3

> <INCHI_KEY>
NPMMYTVKEWLZKD-UHFFFAOYSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.368

> <EXACT_MASS>
388.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.46237200197942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.549137755666667

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.864173997426608

> <JCHEM_PKA_STRONGEST_BASIC>
-4.21687579084676

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
101.52349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029227
     RDKit          3D
5-Hydroxy-3,3',4',7,8-pentamethoxyflavone
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.5740    3.1029   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365    1.7000   -0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381    1.1718   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    1.9891   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    1.4365   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007    0.0554   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   -0.4619   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    0.4294    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    0.0850    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    1.0593    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594    2.3715    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    2.9083    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    0.7495    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820    1.7481    0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6437    1.3908    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7057   -0.5652    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593   -1.5821    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -2.8471   -0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -1.2378   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -2.1660   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -3.3664   -0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -1.7776   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -2.8004   -0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -3.1885   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -0.7236   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -0.1908   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321   -1.0038    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374   -2.3974    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405    3.5135   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464    3.3581   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    3.6139    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588    3.0656   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    2.0615   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692    3.1894    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    3.7928    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    2.1641    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806    0.8109    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2981    2.2691    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9286    0.7853   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635   -0.8047    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -3.7328   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -3.9227   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -3.6028   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214   -2.2657   -2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -1.7945    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -2.9420    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -2.6501    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -2.7984   -0.7607 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
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 22  7  2  0
 19  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  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      -6.050  -0.825   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.384  -1.595   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.384  -3.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.050  -3.905   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.716  -3.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.716  -1.595   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.383  -0.825   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.383  -3.905   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.049  -3.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.049  -1.595   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.715  -0.825   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.618   1.485   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.715   0.715   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.618  -1.595   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.952  -0.825   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.952   0.715   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.050   0.715   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -8.717  -0.825   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -10.051  -1.595   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.716   1.485   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.050  -5.445   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.383  -5.445   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.715  -3.905   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.618  -3.135   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.618   3.025   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.715   3.795   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.286   1.485   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.619   0.715   0.000  0.00  0.00           C+0
CONECT    1    2    6   17                                                  
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   22                                                  
CONECT    9    8   10   23                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   25                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   27                                                  
CONECT   17    1   20                                                       
CONECT   18    2   19                                                       
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21    4                                                            
CONECT   22    8                                                            
CONECT   23    9   24                                                       
CONECT   24   23                                                            
CONECT   25   12   26                                                       
CONECT   26   25                                                            
CONECT   27   16   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0029227
HETATM    1  C1  UNL     1       5.574   3.103  -0.311  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.436   1.700  -0.203  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.138   1.172  -0.198  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.030   1.989  -0.294  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.776   1.436  -0.286  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.601   0.055  -0.182  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.230  -0.462  -0.136  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.757   0.429   0.049  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.008   0.085   0.107  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.993   1.059   0.301  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.559   2.372   0.423  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.239   2.908   1.692  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.327   0.750   0.370  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.282   1.748   0.565  1.00  0.00           O  
HETATM   15  C11 UNL     1      -6.644   1.391   0.631  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.706  -0.565   0.243  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.759  -1.582   0.047  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.227  -2.847  -0.067  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.431  -1.238  -0.018  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.434  -2.166  -0.209  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.741  -3.366  -0.328  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.082  -1.778  -0.271  1.00  0.00           C  
HETATM   23  O7  UNL     1       0.828  -2.800  -0.476  1.00  0.00           O  
HETATM   24  C17 UNL     1       1.131  -3.188  -1.837  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.719  -0.724  -0.088  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.020  -0.191  -0.093  1.00  0.00           C  
HETATM   27  O8  UNL     1       5.132  -1.004   0.002  1.00  0.00           O  
HETATM   28  C20 UNL     1       4.937  -2.397   0.107  1.00  0.00           C  
HETATM   29  H1  UNL     1       5.040   3.514  -1.192  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.646   3.358  -0.399  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.145   3.614   0.589  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.159   3.066  -0.376  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.904   2.062  -0.361  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.169   3.189   1.756  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.838   3.793   1.942  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.419   2.164   2.504  1.00  0.00           H  
HETATM   37  H9  UNL     1      -6.881   0.811   1.558  1.00  0.00           H  
HETATM   38  H10 UNL     1      -7.298   2.269   0.634  1.00  0.00           H  
HETATM   39  H11 UNL     1      -6.929   0.785  -0.262  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.763  -0.805   0.299  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.885  -3.733  -0.200  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.407  -3.923  -2.208  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.169  -3.603  -1.886  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.021  -2.266  -2.444  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.665  -1.795   0.024  1.00  0.00           H  
HETATM   46  H18 UNL     1       5.902  -2.942   0.193  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.378  -2.650   1.048  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.380  -2.798  -0.761  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   25
CONECT    7    8   22   22
CONECT    8    9
CONECT    9   10   10   19
CONECT   10   11   13
CONECT   11   12
CONECT   12   34   35   36
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   37   38   39
CONECT   16   17   40
CONECT   17   18   19   19
CONECT   18   41
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24
CONECT   24   42   43   44
CONECT   25   26   26   45
CONECT   26   27
CONECT   27   28
CONECT   28   46   47   48
END

HMDB0029227
     RDKit          3D
5-Hydroxy-3,3',4',7,8-pentamethoxyflavone
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.5740    3.1029   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365    1.7000   -0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381    1.1718   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    1.9891   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    1.4365   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007    0.0554   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   -0.4619   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    0.4294    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    0.0850    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    1.0593    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594    2.3715    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    2.9083    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    0.7495    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820    1.7481    0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6437    1.3908    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7057   -0.5652    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593   -1.5821    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -2.8471   -0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -1.2378   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -2.1660   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -3.3664   -0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -1.7776   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -2.8004   -0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -3.1885   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -0.7236   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -0.1908   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321   -1.0038    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374   -2.3974    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405    3.5135   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464    3.3581   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    3.6139    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588    3.0656   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    2.0615   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692    3.1894    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    3.7928    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    2.1641    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806    0.8109    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2981    2.2691    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9286    0.7853   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635   -0.8047    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -3.7328   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -3.9227   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -3.6028   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214   -2.2657   -2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -1.7945    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -2.9420    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -2.6501    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -2.7984   -0.7607 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
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 22  7  2  0
 19  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-O-Methylretusin	ChEMBL, HMDB

Chemical Formula

C₂₀H₂₀O₈

Average Molecular Weight

388.368

Monoisotopic Molecular Weight

388.115817616

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H20O8/c1-23-12-7-6-10(8-13(12)24-2)17-20(27-5)16(22)15-11(21)9-14(25-3)18(26-4)19(15)28-17/h6-9,21H,1-5H3

InChI Key

NPMMYTVKEWLZKD-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
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
Flavone
3-methoxychromone
Chromone
Dimethoxybenzene
Benzopyran
1-benzopyran
O-dimethoxybenzene
Anisole
Phenol ether
Methoxybenzene
Phenoxy compound
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
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113254 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Membrane (FooDB: )
Cell membrane (FooDB: )

Source

Endogenous

Plant

Plant (FooDB: )

Sweet orange (FooDB: FOOD00057)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	2.93	ALOGPS
logP	2.55	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.86	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.52 m³·mol⁻¹	ChemAxon
Polarizability	39.46 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]+	192.549	31661259
DarkChem	[M-H]-	193.498	31661259
DeepCCS	[M+H]+	188.945	30932474
DeepCCS	[M-H]-	186.587	30932474
DeepCCS	[M-2H]-	220.514	30932474
DeepCCS	[M+Na]+	195.743	30932474
AllCCS	[M+H]+	190.3	32859911
AllCCS	[M+H-H2O]+	187.3	32859911
AllCCS	[M+NH4]+	193.1	32859911
AllCCS	[M+Na]+	193.9	32859911
AllCCS	[M-H]-	194.3	32859911
AllCCS	[M+Na-2H]-	194.2	32859911
AllCCS	[M+HCOO]-	194.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-3,3',4',7,8-pentamethoxyflavone	COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C(OC)=C(OC)C=C2O	5054.3	Standard polar	33892256
5-Hydroxy-3,3',4',7,8-pentamethoxyflavone	COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C(OC)=C(OC)C=C2O	3373.9	Standard non polar	33892256
5-Hydroxy-3,3',4',7,8-pentamethoxyflavone	COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C(OC)=C(OC)C=C2O	3282.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-3,3',4',7,8-pentamethoxyflavone,1TMS,isomer #1	COC1=CC=C(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(OC)=C3O2)C=C1OC	3241.4	Semi standard non polar	33892256
5-Hydroxy-3,3',4',7,8-pentamethoxyflavone,1TBDMS,isomer #1	COC1=CC=C(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(OC)=C3O2)C=C1OC	3457.9	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 - 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-0209000000-057171aceebabedf77b5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone GC-MS (1 TMS) - 70eV, Positive	splash10-006t-1112900000-c1eb8c1ae5878b169d73	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone 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-3,3',4',7,8-pentamethoxyflavone 10V, Positive-QTOF	splash10-000i-0009000000-c28987b2fb837cc4600b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone 20V, Positive-QTOF	splash10-000i-0009000000-58eb6419101e87693e98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone 40V, Positive-QTOF	splash10-0f8d-0429000000-ba997484a37b711e4654	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone 10V, Negative-QTOF	splash10-000i-0009000000-b99c31adeb546e824e75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone 20V, Negative-QTOF	splash10-000i-0009000000-0fa97f1d280be8101bbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone 40V, Negative-QTOF	splash10-00kg-1649000000-b16cbf0bb02a615b99ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone 10V, Negative-QTOF	splash10-000i-0009000000-ef21479af5b11bdd8aaa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone 20V, Negative-QTOF	splash10-000i-0309000000-2a90c4d049e5147b7833	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone 40V, Negative-QTOF	splash10-000j-1913000000-bf3cf450e3c2dc22df56	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone 10V, Positive-QTOF	splash10-000i-0009000000-ede85f82b500aeed4a15	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone 20V, Positive-QTOF	splash10-000i-0009000000-d539533e89e8a6e60b9f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone 40V, Positive-QTOF	splash10-0002-2915000000-da43bbfdffc887751a37	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

FDB001547

KNApSAcK ID

C00004744

Chemspider ID

8375771

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10200272

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone (HMDB0029227)

MOL for HMDB0029227 (5-Hydroxy-3,3',4',7,8-pentamethoxyflavone)

3D MOL for HMDB0029227 (5-Hydroxy-3,3',4',7,8-pentamethoxyflavone)

3D SDF for HMDB0029227 (5-Hydroxy-3,3',4',7,8-pentamethoxyflavone)

3D-SDF for HMDB0029227 (5-Hydroxy-3,3',4',7,8-pentamethoxyflavone)

PDB for HMDB0029227 (5-Hydroxy-3,3',4',7,8-pentamethoxyflavone)

3D PDB for HMDB0029227 (5-Hydroxy-3,3',4',7,8-pentamethoxyflavone)

SMILES for HMDB0029227 (5-Hydroxy-3,3',4',7,8-pentamethoxyflavone)

INCHI for HMDB0029227 (5-Hydroxy-3,3',4',7,8-pentamethoxyflavone)

Structure for HMDB0029227 (5-Hydroxy-3,3',4',7,8-pentamethoxyflavone)

3D Structure for HMDB0029227 (5-Hydroxy-3,3',4',7,8-pentamethoxyflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra