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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:35 UTC

Update Date

2022-03-07 02:52:07 UTC

HMDB ID

HMDB0029308

Secondary Accession Numbers

HMDB29308

Metabolite Identification

Common Name

Hexamethylquercetagetin

Description

Hexamethylquercetagetin, also known as quercetagetin, 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, hexamethylquercetagetin is considered to be a flavonoid. Hexamethylquercetagetin is found, on average, in the highest concentration within sweet oranges (Citrus sinensis). Hexamethylquercetagetin has also been detected, but not quantified in, grapefruits (Citrus X paradisi). This could make hexamethylquercetagetin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hexamethylquercetagetin.

Structure

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

  Mrv0541 02241212092D          

 29 31  0  0  0  0            999 V2000
    4.6308    1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    0.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -2.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -2.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -2.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -0.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -2.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0029308
     RDKit          3D
Hexamethylquercetagetin
 51 53  0  0  0  0  0  0  0  0999 V2000
    7.0777   -0.4957   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749   -0.4087   -0.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -0.3531   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -0.3800   -1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -0.3204   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -0.2352   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766   -0.1322   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -0.2809    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -0.2073    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -0.3701    1.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296   -0.2905    1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -0.4514    3.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -0.7020    4.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -0.0458    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4237    0.0330    0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1641   -1.1608    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    0.1235   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    0.3679   -1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    1.6306   -2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    0.0354   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    0.2003   -1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729    0.4255   -2.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    0.1080   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    0.3018   -3.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    1.6902   -3.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -0.2108    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244   -0.2682    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205   -0.2404    1.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -0.1545    3.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460   -1.5469   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1376   -0.4389   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217    0.2392   -2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -0.4464   -2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -0.3773   -2.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925   -0.5632    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -0.9486    5.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -1.5760    4.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    0.1550    4.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163   -2.0560    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154   -1.0444   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8071   -1.2781    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395    2.4230   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5554    1.5782   -3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4401    1.9566   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338    1.8975   -3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    1.9014   -4.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    2.3751   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -0.1447    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    0.7087    3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -1.0498    3.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603    0.0275    4.0004 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
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 23  7  2  0
 20  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
M  END

  Mrv0541 02241212092D          

 29 31  0  0  0  0            999 V2000
    4.6308    1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    0.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -2.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -2.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -2.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -0.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -2.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029308

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
CHXSDKWBSFDZEU-UHFFFAOYSA-N

> <FORMULA>
C21H22O8

> <MOLECULAR_WEIGHT>
402.3946

> <EXACT_MASS>
402.13146768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.75918839005053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.0450318116666657

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.142935612696577

> <JCHEM_POLAR_SURFACE_AREA>
81.68000000000002

> <JCHEM_REFRACTIVITY>
106.0058

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexamethylquercetagetin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029308
     RDKit          3D
Hexamethylquercetagetin
 51 53  0  0  0  0  0  0  0  0999 V2000
    7.0777   -0.4957   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749   -0.4087   -0.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -0.3531   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -0.3800   -1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -0.3204   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -0.2352   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766   -0.1322   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -0.2809    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -0.2073    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -0.3701    1.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296   -0.2905    1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -0.4514    3.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -0.7020    4.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -0.0458    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4237    0.0330    0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1641   -1.1608    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    0.1235   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    0.3679   -1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    1.6306   -2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    0.0354   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    0.2003   -1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729    0.4255   -2.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    0.1080   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    0.3018   -3.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    1.6902   -3.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -0.2108    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244   -0.2682    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205   -0.2404    1.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -0.1545    3.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460   -1.5469   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1376   -0.4389   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217    0.2392   -2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -0.4464   -2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -0.3773   -2.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925   -0.5632    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -0.9486    5.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -1.5760    4.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    0.1550    4.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163   -2.0560    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154   -1.0444   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8071   -1.2781    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395    2.4230   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5554    1.5782   -3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4401    1.9566   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338    1.8975   -3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    1.9014   -4.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    2.3751   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -0.1447    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    0.7087    3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -1.0498    3.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603    0.0275    4.0004 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
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 23  7  2  0
 20  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
M  END

HEADER    PROTEIN                                 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       8.644   2.880   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.644   1.340   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.311   0.570   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.311  -0.970   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.977  -1.740   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.643  -0.970   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.643   0.570   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.977   1.340   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.309  -1.740   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.309  -3.280   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.976  -4.050   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.976  -5.590   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.642  -3.280   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.692  -4.050   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.025  -3.280   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.025  -1.740   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.692  -0.970   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.642  -1.740   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.976  -0.970   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.359  -0.970   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.359   0.570   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.359  -4.050   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.359  -5.590   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.692  -5.590   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.025  -6.360   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.644  -1.740   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.644  -3.280   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.643  -4.050   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.643  -5.590   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   19                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18    9                                                       
CONECT   20   16   21                                                       
CONECT   21   20                                                            
CONECT   22   15   23                                                       
CONECT   23   22                                                            
CONECT   24   14   25                                                       
CONECT   25   24                                                            
CONECT   26    4   27                                                       
CONECT   27   26                                                            
CONECT   28   10   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0029308
HETATM    1  C1  UNL     1       7.078  -0.496  -1.421  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.275  -0.409  -0.265  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.913  -0.353  -0.389  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.305  -0.380  -1.613  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.904  -0.320  -1.687  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.120  -0.235  -0.583  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.677  -0.132  -0.612  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.004  -0.281   0.532  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.304  -0.207   0.614  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.956  -0.370   1.827  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.330  -0.290   1.901  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.014  -0.451   3.117  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.237  -0.702   4.283  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.044  -0.046   0.745  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.424   0.033   0.826  1.00  0.00           O  
HETATM   16  C12 UNL     1      -6.164  -1.161   0.655  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.445   0.123  -0.486  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.141   0.368  -1.647  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.475   1.631  -2.140  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.056   0.035  -0.515  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.432   0.200  -1.726  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.073   0.425  -2.796  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.028   0.108  -1.732  1.00  0.00           C  
HETATM   24  O7  UNL     1       0.517   0.302  -3.018  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.764   1.690  -3.329  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.768  -0.211   0.642  1.00  0.00           C  
HETATM   27  C20 UNL     1       4.124  -0.268   0.733  1.00  0.00           C  
HETATM   28  O8  UNL     1       4.720  -0.240   1.981  1.00  0.00           O  
HETATM   29  C21 UNL     1       3.958  -0.155   3.151  1.00  0.00           C  
HETATM   30  H1  UNL     1       6.946  -1.547  -1.807  1.00  0.00           H  
HETATM   31  H2  UNL     1       8.138  -0.439  -1.095  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.822   0.239  -2.187  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.923  -0.446  -2.490  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.532  -0.377  -2.696  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.393  -0.563   2.739  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.892  -0.949   5.131  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.565  -1.576   4.089  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.567   0.155   4.483  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.516  -2.056   0.625  1.00  0.00           H  
HETATM   40  H11 UNL     1      -6.815  -1.044  -0.220  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.807  -1.278   1.574  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.739   2.423  -1.896  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.555   1.578  -3.247  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.440   1.957  -1.667  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.834   1.898  -3.209  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.508   1.901  -4.385  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.194   2.375  -2.707  1.00  0.00           H  
HETATM   48  H19 UNL     1       2.166  -0.145   1.527  1.00  0.00           H  
HETATM   49  H20 UNL     1       3.245   0.709   3.056  1.00  0.00           H  
HETATM   50  H21 UNL     1       3.326  -1.050   3.333  1.00  0.00           H  
HETATM   51  H22 UNL     1       4.660   0.028   4.000  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   26
CONECT    7    8   23   23
CONECT    8    9
CONECT    9   10   10   20
CONECT   10   11   35
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   36   37   38
CONECT   14   15   17
CONECT   15   16
CONECT   16   39   40   41
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   42   43   44
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25
CONECT   25   45   46   47
CONECT   26   27   27   48
CONECT   27   28
CONECT   28   29
CONECT   29   49   50   51
END

HMDB0029308
     RDKit          3D
Hexamethylquercetagetin
 51 53  0  0  0  0  0  0  0  0999 V2000
    7.0777   -0.4957   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749   -0.4087   -0.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -0.3531   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -0.3800   -1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -0.3204   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -0.2352   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766   -0.1322   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -0.2809    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -0.2073    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -0.3701    1.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296   -0.2905    1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -0.4514    3.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -0.7020    4.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -0.0458    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4237    0.0330    0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1641   -1.1608    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    0.1235   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    0.3679   -1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    1.6306   -2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    0.0354   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    0.2003   -1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729    0.4255   -2.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    0.1080   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    0.3018   -3.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    1.6902   -3.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -0.2108    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244   -0.2682    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205   -0.2404    1.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -0.1545    3.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460   -1.5469   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1376   -0.4389   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217    0.2392   -2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -0.4464   -2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -0.3773   -2.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925   -0.5632    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -0.9486    5.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -1.5760    4.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    0.1550    4.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163   -2.0560    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154   -1.0444   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8071   -1.2781    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395    2.4230   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5554    1.5782   -3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4401    1.9566   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338    1.8975   -3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    1.9014   -4.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    2.3751   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -0.1447    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    0.7087    3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -1.0498    3.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603    0.0275    4.0004 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
 12 13  1  0
 11 14  2  0
 14 15  1  0
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 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 23  7  2  0
 20  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Quercetagetin	MeSH
3,5,6,7,3',4'-Hexamethoxyflavone	MeSH
3,5,6,7-Tetrahydroxy-2-(3,4-dihydroxyphenyl)-4H-1-benzopyran-4-one	MeSH
Quercetogetin	MeSH
35673'4'-Hexamethoxyflavone	ChEMBL, HMDB
2-(3,4-Dimethoxyphenyl)-3,5,6,7-tetramethoxy-4H-1-benzopyran-4-one	HMDB
3,3',4',5,6,7-Hexamethoxyflavone	HMDB
Aurantin	HMDB
Oxyayanin b trimethyl ether	HMDB
Quercetagetin hexamethyl ether	HMDB

Chemical Formula

C₂₁H₂₂O₈

Average Molecular Weight

402.3946

Monoisotopic Molecular Weight

402.13146768

IUPAC Name

2-(3,4-dimethoxyphenyl)-3,5,6,7-tetramethoxy-4H-chromen-4-one

Traditional Name

hexamethylquercetagetin

CAS Registry Number

1251-84-9

SMILES

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

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113018 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029308)
Cell membrane (HMDB: HMDB0029308)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029308)

Source

Endogenous

Endogenous (HMDB: HMDB0029308)

Plant

Plant (HMDB: HMDB0029308)

Exogenous

Food

Food (HMDB: HMDB0029308)

Fruit

Citrus

Grapefruit (FooDB: FOOD00256)
Sweet orange (FooDB: FOOD00057)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	142 - 143 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	191.186	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001485

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0099 g/L	ALOGPS
logP	2.51	ALOGPS
logP	2.05	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	81.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.01 m³·mol⁻¹	ChemAxon
Polarizability	41.76 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]+	194.342	31661259
DarkChem	[M-H]-	194.349	31661259
DeepCCS	[M+H]+	189.951	30932474
DeepCCS	[M-H]-	187.593	30932474
DeepCCS	[M-2H]-	221.404	30932474
DeepCCS	[M+Na]+	196.632	30932474
AllCCS	[M+H]+	194.5	32859911
AllCCS	[M+H-H2O]+	191.6	32859911
AllCCS	[M+NH4]+	197.2	32859911
AllCCS	[M+Na]+	197.9	32859911
AllCCS	[M-H]-	199.8	32859911
AllCCS	[M+Na-2H]-	200.1	32859911
AllCCS	[M+HCOO]-	200.5	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. Predicted by Afia on May 17, 2022.	7.49 minutes	32390414
Predicted by Siyang on May 30, 2022	14.563 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.14 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2646.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	289.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	212.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	191.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	143.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	565.2 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	650.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	164.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1266.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	537.6 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	1560.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	412.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	419.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	302.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	509.8 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	11.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexamethylquercetagetin	COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C=C2O1	4701.5	Standard polar	33892256
Hexamethylquercetagetin	COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C=C2O1	3369.7	Standard non polar	33892256
Hexamethylquercetagetin	COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C=C2O1	3340.8	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 - Hexamethylquercetagetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-0209000000-89ee0137b28b099b97c5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexamethylquercetagetin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexamethylquercetagetin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hexamethylquercetagetin Linear Ion Trap , negative-QTOF	splash10-052r-0139000000-f5180351533ec1611489	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hexamethylquercetagetin Linear Ion Trap , positive-QTOF	splash10-0079-0009000000-7eaf9eb53dd67dcae352	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hexamethylquercetagetin Linear Ion Trap , positive-QTOF	splash10-0079-0009000000-dced3ea69b5ec76a817f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hexamethylquercetagetin 10V, Positive-QTOF	splash10-0udi-0000900000-1a8071292f16dab176a4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hexamethylquercetagetin 40V, Positive-QTOF	splash10-00di-0119000000-48e1ead79007ed5f2523	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hexamethylquercetagetin 20V, Positive-QTOF	splash10-0uk9-0009700000-888fe25415bc17a29860	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexamethylquercetagetin 10V, Positive-QTOF	splash10-0udi-0000900000-a6c74af03ee0c68c56eb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexamethylquercetagetin 20V, Positive-QTOF	splash10-0udi-0001900000-a449fc7e55cd5473f60c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexamethylquercetagetin 40V, Positive-QTOF	splash10-0459-1369000000-6b3437d1d4b5a6f1d321	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexamethylquercetagetin 10V, Negative-QTOF	splash10-0udi-0000900000-b843ea9ef34455b13bba	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexamethylquercetagetin 20V, Negative-QTOF	splash10-0udi-0006900000-73d46ab8f7dba97ef6ed	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexamethylquercetagetin 40V, Negative-QTOF	splash10-0a4u-1897000000-c3675d0285953cd49421	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexamethylquercetagetin 10V, Negative-QTOF	splash10-0udi-0000900000-8d74c9163b0fa9cff6fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexamethylquercetagetin 20V, Negative-QTOF	splash10-0udi-0031900000-a911f7ec7597f07b81af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexamethylquercetagetin 40V, Negative-QTOF	splash10-0ap1-1932100000-0d9dae4032fdfcba0f15	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexamethylquercetagetin 10V, Positive-QTOF	splash10-0udi-0000900000-3ecd8c89d3cf77141250	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexamethylquercetagetin 20V, Positive-QTOF	splash10-0udi-0000900000-5e387adacb734b7a51ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexamethylquercetagetin 40V, Positive-QTOF	splash10-0ik9-2191300000-8e53a6fe976d38ebc797	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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

386331

PDB ID

Not Available

ChEBI ID

479527

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 Hexamethylquercetagetin (HMDB0029308)

MOL for HMDB0029308 (Hexamethylquercetagetin)

3D MOL for HMDB0029308 (Hexamethylquercetagetin)

3D SDF for HMDB0029308 (Hexamethylquercetagetin)

3D-SDF for HMDB0029308 (Hexamethylquercetagetin)

PDB for HMDB0029308 (Hexamethylquercetagetin)

3D PDB for HMDB0029308 (Hexamethylquercetagetin)

SMILES for HMDB0029308 (Hexamethylquercetagetin)

INCHI for HMDB0029308 (Hexamethylquercetagetin)

Structure for HMDB0029308 (Hexamethylquercetagetin)

3D Structure for HMDB0029308 (Hexamethylquercetagetin)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra