Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:56 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030611

Secondary Accession Numbers

HMDB30611

Metabolite Identification

Common Name

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

Description

5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone, also known as gossypetin 3,7,3',4'-tetramethyl ether, belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 5,8-dihydroxy-3,3',4',7-tetramethoxyflavone is considered to be a flavonoid. Based on a literature review very few articles have been published on 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone.

Structure

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


  Mrv0541 05061305232D          

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

HMDB0030611
     RDKit          3D
5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone
 45 47  0  0  0  0  0  0  0  0999 V2000
    6.3100    2.0494   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468    1.7777    0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714    1.3221    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    1.1135   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.6488   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    0.3962   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218   -0.0476   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.4570    0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -0.8864    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -1.2860    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -1.2190    2.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -1.7434    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953   -2.1485    2.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -2.6029    2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -1.7890    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -1.3959   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192   -1.4739   -2.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -0.9421   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -0.5258   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -0.5614   -3.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190   -0.0822   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    0.3251   -3.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    1.7062   -3.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    0.6075    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    1.0590    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    1.2660    2.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    1.0052    3.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    3.0060   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    1.2422   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3420    2.0857   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    1.2916   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    0.4793   -2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -0.8901    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719   -3.4950    1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291   -1.8036    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9102   -2.9821    3.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792   -2.1486    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -1.2888   -2.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    2.0920   -4.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    2.3263   -2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    1.7816   -4.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    0.4212    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -0.0693    3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    1.6623    3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    1.2746    4.4047 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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 21  7  2  0
 18  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END


  Mrv0541 05061305232D          

 27 29  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 24  2  1  0  0  0  0
 24 12  1  0  0  0  0
 25  3  1  0  0  0  0
 25 13  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27 17  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030611

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-12(11)24-2)17-19(26-4)16(22)14-10(20)8-13(25-3)15(21)18(14)27-17/h5-8,20-21H,1-4H3

> <INCHI_KEY>
HVUBHXRYARBAGR-UHFFFAOYSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.3414

> <EXACT_MASS>
374.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.42641788452788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.4032436996666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.405143408435398

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.638434562924052

> <JCHEM_PKA_STRONGEST_BASIC>
-4.303109238562273

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
97.04119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030611
     RDKit          3D
5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone
 45 47  0  0  0  0  0  0  0  0999 V2000
    6.3100    2.0494   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468    1.7777    0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714    1.3221    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    1.1135   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.6488   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    0.3962   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218   -0.0476   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.4570    0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -0.8864    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -1.2860    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -1.2190    2.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -1.7434    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953   -2.1485    2.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -2.6029    2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -1.7890    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -1.3959   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192   -1.4739   -2.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -0.9421   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -0.5258   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -0.5614   -3.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190   -0.0822   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    0.3251   -3.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    1.7062   -3.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    0.6075    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    1.0590    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    1.2660    2.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    1.0052    3.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    3.0060   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    1.2422   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3420    2.0857   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    1.2916   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    0.4793   -2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -0.8901    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719   -3.4950    1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291   -1.8036    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9102   -2.9821    3.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792   -2.1486    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -1.2888   -2.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    2.0920   -4.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    2.3263   -2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    1.7816   -4.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    0.4212    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -0.0693    3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    1.6623    3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    1.2746    4.4047 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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 21  7  2  0
 18  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   1.540   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   4.620   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   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  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001   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   2.310   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    6    9                                                       
CONECT    6    5   11                                                       
CONECT    7    9   12                                                       
CONECT    8   10   13                                                       
CONECT    9    5    7   17                                                  
CONECT   10    8   14   20                                                  
CONECT   11    6   12   23                                                  
CONECT   12    7   11   24                                                  
CONECT   13    8   15   25                                                  
CONECT   14   10   16   18                                                  
CONECT   15   13   18   21                                                  
CONECT   16   14   19   22                                                  
CONECT   17    9   19   27                                                  
CONECT   18   14   15   27                                                  
CONECT   19   16   17   26                                                  
CONECT   20   10                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23    1   11                                                       
CONECT   24    2   12                                                       
CONECT   25    3   13                                                       
CONECT   26    4   19                                                       
CONECT   27   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0030611
HETATM    1  C1  UNL     1       6.310   2.049  -0.589  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.347   1.778   0.377  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.071   1.322   0.117  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.698   1.113  -1.185  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.410   0.649  -1.523  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.498   0.396  -0.538  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.122  -0.048  -0.776  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.571  -0.457   0.276  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.798  -0.886   0.267  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.395  -1.286   1.469  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.671  -1.219   2.656  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.685  -1.743   1.494  1.00  0.00           C  
HETATM   13  O4  UNL     1      -4.295  -2.149   2.699  1.00  0.00           O  
HETATM   14  C10 UNL     1      -5.630  -2.603   2.603  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.350  -1.789   0.302  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.784  -1.396  -0.925  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.519  -1.474  -2.067  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.499  -0.942  -0.939  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.821  -0.526  -2.059  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.420  -0.561  -3.165  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.519  -0.082  -1.967  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.079   0.325  -3.141  1.00  0.00           O  
HETATM   23  C16 UNL     1      -0.118   1.706  -3.524  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.879   0.607   0.771  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.135   1.059   1.087  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.500   1.266   2.421  1.00  0.00           O  
HETATM   27  C19 UNL     1       2.560   1.005   3.442  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.150   3.006  -1.128  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.285   1.242  -1.351  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.342   2.086  -0.175  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.363   1.292  -2.017  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.182   0.479  -2.560  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.719  -0.890   2.693  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.672  -3.495   1.921  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.329  -1.804   2.298  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.910  -2.982   3.627  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.379  -2.149   0.288  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.406  -1.289  -2.987  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.722   2.092  -4.101  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.274   2.326  -2.618  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.068   1.782  -4.117  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.189   0.421   1.601  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.272  -0.069   3.400  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.673   1.662   3.238  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.042   1.275   4.405  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   24
CONECT    7    8   21   21
CONECT    8    9
CONECT    9   10   10   18
CONECT   10   11   12
CONECT   11   33
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   34   35   36
CONECT   15   16   37
CONECT   16   17   18   18
CONECT   17   38
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23
CONECT   23   39   40   41
CONECT   24   25   25   42
CONECT   25   26
CONECT   26   27
CONECT   27   43   44   45
END

HMDB0030611
     RDKit          3D
5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone
 45 47  0  0  0  0  0  0  0  0999 V2000
    6.3100    2.0494   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468    1.7777    0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714    1.3221    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    1.1135   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.6488   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    0.3962   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218   -0.0476   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.4570    0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -0.8864    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -1.2860    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -1.2190    2.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -1.7434    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953   -2.1485    2.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -2.6029    2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -1.7890    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -1.3959   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192   -1.4739   -2.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -0.9421   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -0.5258   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -0.5614   -3.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190   -0.0822   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    0.3251   -3.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    1.7062   -3.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    0.6075    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    1.0590    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    1.2660    2.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    1.0052    3.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    3.0060   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    1.2422   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3420    2.0857   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    1.2916   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    0.4793   -2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -0.8901    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719   -3.4950    1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291   -1.8036    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9102   -2.9821    3.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792   -2.1486    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -1.2888   -2.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    2.0920   -4.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    2.3263   -2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    1.7816   -4.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    0.4212    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -0.0693    3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    1.6623    3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    1.2746    4.4047 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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 21  7  2  0
 18  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Gossypetin 3,7,3',4'-tetramethyl ether	HMDB
Gossypetin-3,3',4',7-tetramethylether	HMDB

Chemical Formula

C₁₉H₁₈O₈

Average Molecular Weight

374.3414

Monoisotopic Molecular Weight

374.100167552

IUPAC Name

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

Traditional Name

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

CAS Registry Number

7380-44-1

SMILES

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

InChI Identifier

InChI=1S/C19H18O8/c1-23-11-6-5-9(7-12(11)24-2)17-19(26-4)16(22)14-10(20)8-13(25-3)15(21)18(14)27-17/h5-8,20-21H,1-4H3

InChI Key

HVUBHXRYARBAGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
8-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 (LMPK12113249 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030611)

Cellular substructure

Membrane (HMDB: HMDB0030611)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030611)

Source

Endogenous

Endogenous (HMDB: HMDB0030611)

Plant

Plant (HMDB: HMDB0030611)

Exogenous

Food

Food (HMDB: HMDB0030611)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	2.78	ALOGPS
logP	2.4	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.64	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.04 m³·mol⁻¹	ChemAxon
Polarizability	37.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.39	31661259
DarkChem	[M-H]-	189.931	31661259
DeepCCS	[M+H]+	187.61	30932474
DeepCCS	[M-H]-	185.214	30932474
DeepCCS	[M-2H]-	218.682	30932474
DeepCCS	[M+Na]+	193.874	30932474
AllCCS	[M+H]+	186.6	32859911
AllCCS	[M+H-H2O]+	183.5	32859911
AllCCS	[M+NH4]+	189.5	32859911
AllCCS	[M+Na]+	190.3	32859911
AllCCS	[M-H]-	188.9	32859911
AllCCS	[M+Na-2H]-	188.6	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone	COC1=C(O)C2=C(C(O)=C1)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1	5252.1	Standard polar	33892256
5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone	COC1=C(O)C2=C(C(O)=C1)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1	3335.3	Standard non polar	33892256
5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone	COC1=C(O)C2=C(C(O)=C1)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1	3292.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone,1TMS,isomer #1	COC1=CC=C(C2=C(OC)C(=O)C3=C(O)C=C(OC)C(O[Si](C)(C)C)=C3O2)C=C1OC	3230.5	Semi standard non polar	33892256
5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone,1TMS,isomer #2	COC1=CC=C(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(O)=C3O2)C=C1OC	3316.2	Semi standard non polar	33892256
5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone,2TMS,isomer #1	COC1=CC=C(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(O[Si](C)(C)C)=C3O2)C=C1OC	3187.9	Semi standard non polar	33892256
5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone,1TBDMS,isomer #1	COC1=CC=C(C2=C(OC)C(=O)C3=C(O)C=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1OC	3465.5	Semi standard non polar	33892256
5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone,1TBDMS,isomer #2	COC1=CC=C(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(O)=C3O2)C=C1OC	3550.0	Semi standard non polar	33892256
5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone,2TBDMS,isomer #1	COC1=CC=C(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3O2)C=C1OC	3662.3	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 - 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-052g-0309000000-b6443a02adb2bbb1ccee	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone GC-MS (2 TMS) - 70eV, Positive	splash10-0uka-2122950000-5934a641ce3b74b1eba6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,8-Dihydroxy-3,3',4',7-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 - 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone 10V, Positive-QTOF	splash10-004i-0009000000-0d6874892ace13ff3145	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone 20V, Positive-QTOF	splash10-004i-0009000000-5cf35d241d8146638868	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone 40V, Positive-QTOF	splash10-0040-1958000000-f989211d8650731548e7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone 10V, Negative-QTOF	splash10-00di-0009000000-e9a376de377c3f8563b5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone 20V, Negative-QTOF	splash10-05fr-0009000000-c66eaeb32176a1e05a8f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone 40V, Negative-QTOF	splash10-0fbi-1729000000-777a3af337c5f1047136	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone 10V, Negative-QTOF	splash10-00di-0009000000-376f57cec15921386391	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone 20V, Negative-QTOF	splash10-00di-0319000000-23be6a2632a5b81b0bba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone 40V, Negative-QTOF	splash10-00li-1921000000-b3f53e795cf71ed8d38f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone 10V, Positive-QTOF	splash10-004i-0009000000-15f06bca4340439c6e17	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone 20V, Positive-QTOF	splash10-004i-0009000000-38c2465d114de1cb6954	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone 40V, Positive-QTOF	splash10-001i-2915000000-4c6d473c7e179b0ebcef	2021-09-24	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

FDB002507

KNApSAcK ID

C00004739

Chemspider ID

10577440

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12289982

PDB ID

Not Available

ChEBI ID

222101

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone (HMDB0030611)

MOL for HMDB0030611 (5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone)

3D MOL for HMDB0030611 (5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone)

3D SDF for HMDB0030611 (5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone)

3D-SDF for HMDB0030611 (5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone)

PDB for HMDB0030611 (5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone)

3D PDB for HMDB0030611 (5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone)

SMILES for HMDB0030611 (5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone)

INCHI for HMDB0030611 (5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone)

Structure for HMDB0030611 (5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone)

3D Structure for HMDB0030611 (5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra