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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:18:00 UTC

Update Date

2022-03-07 02:56:42 UTC

HMDB ID

HMDB0040722

Secondary Accession Numbers

HMDB40722

Metabolite Identification

Common Name

7-Hydroxy-3',4',5,6,8-pentamethoxyflavone

Description

7-Hydroxy-3',4',5,6,8-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. 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone has been detected, but not quantified in, citrus. This could make 7-hydroxy-3',4',5,6,8-pentamethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone.

Structure

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


  Mrv0541 05061312042D          

 28 30  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
   -2.1434    1.2375    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
   -3.5724    2.0625    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
   -3.5724    1.2375    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
    1.4289    0.8250    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
    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 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
    2.1434    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
   -4.2868    0.8250    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   -0.4125    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 21 11  2  0  0  0  0
 22 16  1  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 14  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  0  0  0  0
 27 20  1  0  0  0  0
 28 13  1  0  0  0  0
 28 18  1  0  0  0  0
M  END

HMDB0040722
     RDKit          3D
7-Hydroxy-3',4',5,6,8-pentamethoxyflavone
 48 50  0  0  0  0  0  0  0  0999 V2000
    7.0017    1.8142   -1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839    0.9773   -0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    0.9524   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    1.7990   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893    1.7355   -1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    0.8503   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    0.7752   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    1.5536   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    1.4465   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    2.1620   -1.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.5109   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    0.3774   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3722    1.1855   -1.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    0.8663   -2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685   -0.5722    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577   -0.7168    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503    0.0652    1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274   -1.3543    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482   -2.3111    2.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726   -1.1933    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -1.9602    1.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -3.1719    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -0.2481    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -0.0999    0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    0.0015    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    0.0514    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008   -0.7826    0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -1.7019    1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5442    2.0719   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073    2.7799   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0292    1.4178   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    2.5011   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    2.3906   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    2.2955   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    1.8141   -3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7812    0.3368   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789    0.2260   -2.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338    0.0496    2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664    1.1071    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1677   -0.3252    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257   -2.4699    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -3.4111    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -3.9886    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -3.0732    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.7111    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -2.2893    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -1.2453    2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542   -2.4885    2.1732 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
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  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
 24  7  1  0
 23 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  8 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 25 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END


  Mrv0541 05061312042D          

 28 30  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
   -2.1434    1.2375    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
   -3.5724    2.0625    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
   -3.5724    1.2375    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
    1.4289    0.8250    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
    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 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
    2.1434    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
   -4.2868    0.8250    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   -0.4125    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 21 11  2  0  0  0  0
 22 16  1  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 14  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  0  0  0  0
 27 20  1  0  0  0  0
 28 13  1  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040722

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(O)C(OC)=C2O1

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

> <INCHI_KEY>
XGOWVPRWNRKCSL-UHFFFAOYSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.368

> <EXACT_MASS>
388.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.60380021126386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-7-hydroxy-5,6,8-trimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
1.8754634486666661

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.547275581506998

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.562416000955788

> <JCHEM_PKA_STRONGEST_BASIC>
-4.20999824250788

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
101.26809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-7-hydroxy-5,6,8-trimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040722
     RDKit          3D
7-Hydroxy-3',4',5,6,8-pentamethoxyflavone
 48 50  0  0  0  0  0  0  0  0999 V2000
    7.0017    1.8142   -1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839    0.9773   -0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    0.9524   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    1.7990   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893    1.7355   -1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    0.8503   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    0.7752   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    1.5536   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    1.4465   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    2.1620   -1.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.5109   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    0.3774   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3722    1.1855   -1.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    0.8663   -2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685   -0.5722    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577   -0.7168    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503    0.0652    1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274   -1.3543    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482   -2.3111    2.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726   -1.1933    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -1.9602    1.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -3.1719    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -0.2481    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -0.0999    0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    0.0015    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    0.0514    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008   -0.7826    0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -1.7019    1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5442    2.0719   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073    2.7799   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0292    1.4178   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    2.5011   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    2.3906   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    2.2955   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    1.8141   -3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7812    0.3368   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789    0.2260   -2.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338    0.0496    2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664    1.1071    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1677   -0.3252    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257   -2.4699    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -3.4111    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -3.9886    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -3.0732    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.7111    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -2.2893    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -1.2453    2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542   -2.4885    2.1732 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
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  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
 24  7  1  0
 23 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  8 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 25 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   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      -8.002   1.540   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  -0.770   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      -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    7   10                                                       
CONECT    7    6   12                                                       
CONECT    8   10   14                                                       
CONECT    9   11   13                                                       
CONECT   10    6    8   13                                                  
CONECT   11    9   15   21                                                  
CONECT   12    7   14   23                                                  
CONECT   13    9   10   28                                                  
CONECT   14    8   12   24                                                  
CONECT   15   11   17   18                                                  
CONECT   16   19   20   22                                                  
CONECT   17   15   19   25                                                  
CONECT   18   15   20   28                                                  
CONECT   19   16   17   26                                                  
CONECT   20   16   18   27                                                  
CONECT   21   11                                                            
CONECT   22   16                                                            
CONECT   23    1   12                                                       
CONECT   24    2   14                                                       
CONECT   25    3   17                                                       
CONECT   26    4   19                                                       
CONECT   27    5   20                                                       
CONECT   28   13   18                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0040722
HETATM    1  C1  UNL     1       7.002   1.814  -1.365  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.184   0.977  -0.610  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.819   0.952  -0.630  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.094   1.799  -1.442  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.689   1.735  -1.427  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.027   0.850  -0.623  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.580   0.775  -0.598  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.248   1.554  -1.350  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.626   1.447  -1.294  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.388   2.162  -1.985  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.197   0.511  -0.439  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.574   0.377  -0.358  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.372   1.186  -1.137  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.808   0.866  -2.431  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.069  -0.572   0.512  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.458  -0.717   0.603  1.00  0.00           O  
HETATM   17  C13 UNL     1      -6.150   0.065   1.559  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.227  -1.354   1.268  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.748  -2.311   2.143  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.873  -1.193   1.160  1.00  0.00           C  
HETATM   21  O6  UNL     1      -0.962  -1.960   1.904  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.528  -3.172   1.301  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.312  -0.248   0.296  1.00  0.00           C  
HETATM   24  O7  UNL     1      -0.035  -0.100   0.199  1.00  0.00           O  
HETATM   25  C18 UNL     1       2.752   0.001   0.192  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.148   0.051   0.189  1.00  0.00           C  
HETATM   27  O8  UNL     1       4.901  -0.783   0.991  1.00  0.00           O  
HETATM   28  C20 UNL     1       4.222  -1.702   1.827  1.00  0.00           C  
HETATM   29  H1  UNL     1       6.544   2.072  -2.356  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.107   2.780  -0.828  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.029   1.418  -1.505  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.571   2.501  -2.082  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.111   2.391  -2.056  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.131   2.295  -2.030  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.975   1.814  -3.011  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.781   0.337  -2.454  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.079   0.226  -2.970  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.534   0.050   2.489  1.00  0.00           H  
HETATM   39  H11 UNL     1      -6.266   1.107   1.173  1.00  0.00           H  
HETATM   40  H12 UNL     1      -7.168  -0.325   1.747  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.726  -2.470   2.261  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.493  -3.411   1.651  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.256  -3.989   1.490  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.457  -3.073   0.193  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.226  -0.711   0.840  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.454  -2.289   1.251  1.00  0.00           H  
HETATM   47  H19 UNL     1       3.779  -1.245   2.717  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.954  -2.489   2.173  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    8   24
CONECT    8    9   34
CONECT    9   10   10   11
CONECT   11   12   12   23
CONECT   12   13   15
CONECT   13   14
CONECT   14   35   36   37
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   38   39   40
CONECT   18   19   20
CONECT   19   41
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   42   43   44
CONECT   23   24
CONECT   25   26   26   45
CONECT   26   27
CONECT   27   28
CONECT   28   46   47   48
END

HMDB0040722
     RDKit          3D
7-Hydroxy-3',4',5,6,8-pentamethoxyflavone
 48 50  0  0  0  0  0  0  0  0999 V2000
    7.0017    1.8142   -1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839    0.9773   -0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    0.9524   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    1.7990   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893    1.7355   -1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    0.8503   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    0.7752   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    1.5536   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    1.4465   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    2.1620   -1.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.5109   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    0.3774   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3722    1.1855   -1.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    0.8663   -2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685   -0.5722    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577   -0.7168    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503    0.0652    1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274   -1.3543    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482   -2.3111    2.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726   -1.1933    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -1.9602    1.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -3.1719    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -0.2481    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -0.0999    0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    0.0015    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    0.0514    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008   -0.7826    0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -1.7019    1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5442    2.0719   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073    2.7799   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0292    1.4178   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    2.5011   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    2.3906   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    2.2955   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    1.8141   -3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7812    0.3368   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789    0.2260   -2.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338    0.0496    2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664    1.1071    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1677   -0.3252    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257   -2.4699    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -3.4111    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -3.9886    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -3.0732    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.7111    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -2.2893    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -1.2453    2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542   -2.4885    2.1732 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
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  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
 24  7  1  0
 23 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  8 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 22 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

Not Available

Chemical Formula

C₂₀H₂₀O₈

Average Molecular Weight

388.368

Monoisotopic Molecular Weight

388.115817616

IUPAC Name

2-(3,4-dimethoxyphenyl)-7-hydroxy-5,6,8-trimethoxy-4H-chromen-4-one

Traditional Name

2-(3,4-dimethoxyphenyl)-7-hydroxy-5,6,8-trimethoxychromen-4-one

CAS Registry Number

149402-88-0

SMILES

COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(O)C(OC)=C2O1

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040722)
Cell membrane (HMDB: HMDB0040722)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040722)

Source

Exogenous

Exogenous (HMDB: HMDB0040722)

Food

Food (HMDB: HMDB0040722)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0040722)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040722)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	190 - 191 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	88.42 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	0.033 g/L	ALOGPS
logP	2.85	ALOGPS
logP	1.88	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	6.56	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.27 m³·mol⁻¹	ChemAxon
Polarizability	39.6 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]+	193.762	31661259
DarkChem	[M-H]-	194.378	31661259
DeepCCS	[M+H]+	185.574	30932474
DeepCCS	[M-H]-	183.216	30932474
DeepCCS	[M-2H]-	217.207	30932474
DeepCCS	[M+Na]+	192.435	30932474
AllCCS	[M+H]+	190.7	32859911
AllCCS	[M+H-H2O]+	187.7	32859911
AllCCS	[M+NH4]+	193.5	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	194.1	32859911
AllCCS	[M+Na-2H]-	194.1	32859911
AllCCS	[M+HCOO]-	194.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.36 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6891 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.24 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2417.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	232.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	179.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	151.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	518.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	599.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	161.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1060.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	480.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1444.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	361.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	430.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	315.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	338.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	32.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-3',4',5,6,8-pentamethoxyflavone	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(O)C(OC)=C2O1	5109.6	Standard polar	33892256
7-Hydroxy-3',4',5,6,8-pentamethoxyflavone	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(O)C(OC)=C2O1	3430.9	Standard non polar	33892256
7-Hydroxy-3',4',5,6,8-pentamethoxyflavone	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(O)C(OC)=C2O1	3378.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-3',4',5,6,8-pentamethoxyflavone,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1OC	3311.8	Semi standard non polar	33892256
7-Hydroxy-3',4',5,6,8-pentamethoxyflavone,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1OC	3514.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-0119000000-1142a69571d09750bd4a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone GC-MS (1 TMS) - 70eV, Positive	splash10-0002-1202900000-d418d1fa74e2e29e4398	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3',4',5,6,8-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 - 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone 10V, Positive-QTOF	splash10-000i-0009000000-37b7fec1542b9b95e6c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone 20V, Positive-QTOF	splash10-000i-0009000000-e25340d69174016db518	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone 40V, Positive-QTOF	splash10-059i-2937000000-d80315bd87e5b47a7c4a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone 10V, Negative-QTOF	splash10-000i-0009000000-db07a420f55d1836c02d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone 20V, Negative-QTOF	splash10-000i-0009000000-3910b474835158afc53e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone 40V, Negative-QTOF	splash10-05g0-2295000000-b461e218767f482c9e4a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone 10V, Negative-QTOF	splash10-000i-0009000000-cef709fc1a4ddb0e4473	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone 20V, Negative-QTOF	splash10-00di-0009000000-d067506d54a3d2bbd393	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone 40V, Negative-QTOF	splash10-007c-0159000000-318d7e203bacc10edf82	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone 10V, Positive-QTOF	splash10-000i-0009000000-fa7ef792b4a5ba349c01	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone 20V, Positive-QTOF	splash10-000i-0009000000-33a849ee211a14548ede	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone 40V, Positive-QTOF	splash10-0002-0029000000-00216f04689181683fa0	2021-09-23	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

FDB020530

KNApSAcK ID

Not Available

Chemspider ID

8628262

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10452846

PDB ID

Not Available

ChEBI ID

175934

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1885851

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 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone (HMDB0040722)

MOL for HMDB0040722 (7-Hydroxy-3',4',5,6,8-pentamethoxyflavone)

3D MOL for HMDB0040722 (7-Hydroxy-3',4',5,6,8-pentamethoxyflavone)

3D SDF for HMDB0040722 (7-Hydroxy-3',4',5,6,8-pentamethoxyflavone)

3D-SDF for HMDB0040722 (7-Hydroxy-3',4',5,6,8-pentamethoxyflavone)

PDB for HMDB0040722 (7-Hydroxy-3',4',5,6,8-pentamethoxyflavone)

3D PDB for HMDB0040722 (7-Hydroxy-3',4',5,6,8-pentamethoxyflavone)

SMILES for HMDB0040722 (7-Hydroxy-3',4',5,6,8-pentamethoxyflavone)

INCHI for HMDB0040722 (7-Hydroxy-3',4',5,6,8-pentamethoxyflavone)

Structure for HMDB0040722 (7-Hydroxy-3',4',5,6,8-pentamethoxyflavone)

3D Structure for HMDB0040722 (7-Hydroxy-3',4',5,6,8-pentamethoxyflavone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra