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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:02 UTC

Update Date

2022-03-07 02:53:25 UTC

HMDB ID

HMDB0032658

Secondary Accession Numbers

HMDB32658

Metabolite Identification

Common Name

7-Chloro-3,3',4',5,6,8-hexamethoxyflavone

Description

7-Chloro-3,3',4',5,6,8-hexamethoxyflavone 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. Based on a literature review very few articles have been published on 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone.

Structure

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


  Mrv0541 05061306372D          

 30 32  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
   -2.8579    0.0000    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
   -2.1434    1.2375    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
   -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
   -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
   -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 Cl  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
   -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
   -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
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 24  1  1  0  0  0  0
 24 11  1  0  0  0  0
 25  2  1  0  0  0  0
 25 12  1  0  0  0  0
 26  3  1  0  0  0  0
 26 17  1  0  0  0  0
 27  4  1  0  0  0  0
 27 19  1  0  0  0  0
 28  5  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 21  1  0  0  0  0
 30 16  1  0  0  0  0
 30 18  1  0  0  0  0
M  END

HMDB0032658
     RDKit          3D
7-Chloro-3,3',4',5,6,8-hexamethoxyflavone
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.4197   -2.6565    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405   -2.7706   -0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695   -2.0376    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -1.2067    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -0.4545    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -0.5137    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    0.1939    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    0.2145   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    0.8055   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.8136   -2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    0.1888   -3.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -1.1697   -3.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    1.4506   -2.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    1.4790   -3.6034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    2.0931   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508    2.7460   -1.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1800    2.1477   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055    2.0722    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    2.6924    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    4.0645    1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    1.4425    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    1.4505    1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    2.0117    2.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    0.7956    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    0.7806    2.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -0.2426    3.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -1.3640   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -2.1052   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -2.9451   -2.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -3.1450   -3.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -1.6116    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590   -3.3295    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400   -3.0145    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -1.1460    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    0.1771    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -1.6535   -4.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037   -1.7308   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -1.3009   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758    1.5244   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0482    1.5438    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9115    2.9827   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    4.3614    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    4.2490    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    4.6957    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -0.2655    4.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -0.0463    4.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -1.2162    3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -1.4752   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -3.7708   -2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -3.6093   -3.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -2.1957   -3.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 28  3  1  0
 24  7  2  0
 21  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 30 49  1  0
 30 50  1  0
 30 51  1  0
M  END


  Mrv0541 05061306372D          

 30 32  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
   -2.8579    0.0000    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
   -2.1434    1.2375    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
   -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
   -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
   -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 Cl  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
   -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
   -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
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 24  1  1  0  0  0  0
 24 11  1  0  0  0  0
 25  2  1  0  0  0  0
 25 12  1  0  0  0  0
 26  3  1  0  0  0  0
 26 17  1  0  0  0  0
 27  4  1  0  0  0  0
 27 19  1  0  0  0  0
 28  5  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 21  1  0  0  0  0
 30 16  1  0  0  0  0
 30 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032658

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClO8/c1-24-11-8-7-10(9-12(11)25-2)16-21(29-6)15(23)13-17(26-3)19(27-4)14(22)20(28-5)18(13)30-16/h7-9H,1-6H3

> <INCHI_KEY>
YMQQCBFLPJFYJI-UHFFFAOYSA-N

> <FORMULA>
C21H21ClO8

> <MOLECULAR_WEIGHT>
436.84

> <EXACT_MASS>
436.092495355

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
43.71174682936001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.6490764880000004

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.145695887557562

> <JCHEM_POLAR_SURFACE_AREA>
81.68000000000002

> <JCHEM_REFRACTIVITY>
110.81059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032658
     RDKit          3D
7-Chloro-3,3',4',5,6,8-hexamethoxyflavone
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.4197   -2.6565    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405   -2.7706   -0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695   -2.0376    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -1.2067    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -0.4545    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -0.5137    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    0.1939    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    0.2145   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    0.8055   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.8136   -2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    0.1888   -3.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -1.1697   -3.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    1.4506   -2.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    1.4790   -3.6034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    2.0931   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508    2.7460   -1.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1800    2.1477   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055    2.0722    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    2.6924    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    4.0645    1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    1.4425    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    1.4505    1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    2.0117    2.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    0.7956    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    0.7806    2.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -0.2426    3.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -1.3640   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -2.1052   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -2.9451   -2.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -3.1450   -3.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -1.6116    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590   -3.3295    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400   -3.0145    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -1.1460    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    0.1771    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -1.6535   -4.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037   -1.7308   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -1.3009   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758    1.5244   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0482    1.5438    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9115    2.9827   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    4.3614    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    4.2490    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    4.6957    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -0.2655    4.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -0.0463    4.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -1.2162    3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -1.4752   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -3.7708   -2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -3.6093   -3.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -2.1957   -3.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 28  3  1  0
 24  7  2  0
 21  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 30 49  1  0
 30 50  1  0
 30 51  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      -5.335   0.000   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      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   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      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   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  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
HETATM   23  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    8   10                                                       
CONECT    8    7   11                                                       
CONECT    9   10   12                                                       
CONECT   10    7    9   16                                                  
CONECT   11    8   12   24                                                  
CONECT   12    9   11   25                                                  
CONECT   13   15   17   18                                                  
CONECT   14   19   20   22                                                  
CONECT   15   13   21   23                                                  
CONECT   16   10   21   30                                                  
CONECT   17   13   19   26                                                  
CONECT   18   13   20   30                                                  
CONECT   19   14   17   27                                                  
CONECT   20   14   18   28                                                  
CONECT   21   15   16   29                                                  
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24    1   11                                                       
CONECT   25    2   12                                                       
CONECT   26    3   17                                                       
CONECT   27    4   19                                                       
CONECT   28    5   20                                                       
CONECT   29    6   21                                                       
CONECT   30   16   18                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0032658
HETATM    1  C1  UNL     1       6.420  -2.656   0.903  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.440  -2.771  -0.105  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.269  -2.038   0.007  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.055  -1.207   1.082  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.875  -0.454   1.215  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.886  -0.514   0.286  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.615   0.194   0.370  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.094   0.215  -0.774  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.243   0.805  -0.859  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.956   0.814  -2.049  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.462   0.189  -3.186  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.795  -1.170  -3.397  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.178   1.451  -2.116  1.00  0.00           C  
HETATM   14 CL1  UNL     1      -4.103   1.479  -3.603  1.00  0.00          CL  
HETATM   15  C11 UNL     1      -3.729   2.093  -1.020  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.951   2.746  -1.036  1.00  0.00           O  
HETATM   17  C12 UNL     1      -6.180   2.148  -0.738  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.006   2.072   0.147  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.471   2.692   1.317  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.073   4.065   1.462  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.765   1.443   0.268  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.086   1.450   1.454  1.00  0.00           C  
HETATM   23  O6  UNL     1      -1.531   2.012   2.474  1.00  0.00           O  
HETATM   24  C17 UNL     1       0.152   0.796   1.496  1.00  0.00           C  
HETATM   25  O7  UNL     1       0.858   0.781   2.696  1.00  0.00           O  
HETATM   26  C18 UNL     1       0.615  -0.243   3.667  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.122  -1.364  -0.802  1.00  0.00           C  
HETATM   28  C20 UNL     1       3.272  -2.105  -0.946  1.00  0.00           C  
HETATM   29  O8  UNL     1       3.499  -2.945  -2.026  1.00  0.00           O  
HETATM   30  C21 UNL     1       2.612  -3.145  -3.085  1.00  0.00           C  
HETATM   31  H1  UNL     1       6.742  -1.612   1.060  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.259  -3.330   0.636  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.040  -3.014   1.896  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.832  -1.146   1.837  1.00  0.00           H  
HETATM   35  H5  UNL     1       2.850   0.177   2.085  1.00  0.00           H  
HETATM   36  H6  UNL     1      -1.171  -1.654  -4.170  1.00  0.00           H  
HETATM   37  H7  UNL     1      -1.604  -1.731  -2.446  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.879  -1.301  -3.611  1.00  0.00           H  
HETATM   39  H9  UNL     1      -6.476   1.524  -1.607  1.00  0.00           H  
HETATM   40  H10 UNL     1      -6.048   1.544   0.184  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.911   2.983  -0.569  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.007   4.361   2.516  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.101   4.249   0.977  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.814   4.696   0.891  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.509  -0.266   4.309  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.325  -0.046   4.220  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.509  -1.216   3.149  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.383  -1.475  -1.601  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.738  -3.771  -2.834  1.00  0.00           H  
HETATM   50  H20 UNL     1       3.199  -3.609  -3.924  1.00  0.00           H  
HETATM   51  H21 UNL     1       2.209  -2.196  -3.509  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   27
CONECT    7    8   24   24
CONECT    8    9
CONECT    9   10   10   21
CONECT   10   11   13
CONECT   11   12
CONECT   12   36   37   38
CONECT   13   14   15   15
CONECT   15   16   18
CONECT   16   17
CONECT   17   39   40   41
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   42   43   44
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26
CONECT   26   45   46   47
CONECT   27   28   28   48
CONECT   28   29
CONECT   29   30
CONECT   30   49   50   51
END

HMDB0032658
     RDKit          3D
7-Chloro-3,3',4',5,6,8-hexamethoxyflavone
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.4197   -2.6565    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405   -2.7706   -0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695   -2.0376    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -1.2067    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -0.4545    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -0.5137    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    0.1939    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    0.2145   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    0.8055   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.8136   -2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    0.1888   -3.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -1.1697   -3.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    1.4506   -2.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    1.4790   -3.6034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    2.0931   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508    2.7460   -1.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1800    2.1477   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055    2.0722    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    2.6924    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    4.0645    1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    1.4425    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    1.4505    1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    2.0117    2.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    0.7956    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    0.7806    2.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -0.2426    3.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -1.3640   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -2.1052   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -2.9451   -2.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -3.1450   -3.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -1.6116    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590   -3.3295    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400   -3.0145    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -1.1460    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    0.1771    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -1.6535   -4.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037   -1.7308   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -1.3009   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758    1.5244   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0482    1.5438    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9115    2.9827   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    4.3614    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    4.2490    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    4.6957    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -0.2655    4.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -0.0463    4.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -1.2162    3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -1.4752   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -3.7708   -2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -3.6093   -3.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -2.1957   -3.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 28  3  1  0
 24  7  2  0
 21  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 30 49  1  0
 30 50  1  0
 30 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁ClO₈

Average Molecular Weight

436.84

Monoisotopic Molecular Weight

436.092495355

IUPAC Name

7-chloro-2-(3,4-dimethoxyphenyl)-3,5,6,8-tetramethoxy-4H-chromen-4-one

Traditional Name

7-chloro-2-(3,4-dimethoxyphenyl)-3,5,6,8-tetramethoxychromen-4-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H21ClO8/c1-24-11-8-7-10(9-12(11)25-2)16-21(29-6)15(23)13-17(26-3)19(27-4)14(22)20(28-5)18(13)30-16/h7-9H,1-6H3

InChI Key

YMQQCBFLPJFYJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Flavone
3-methoxychromone
Chromone
Benzopyran
1-benzopyran
O-dimethoxybenzene
Dimethoxybenzene
Methoxybenzene
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Pyranone
Benzenoid
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous ester
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032658)

Cellular substructure

Membrane (HMDB: HMDB0032658)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032658)

Source

Endogenous

Endogenous (HMDB: HMDB0032658)

Plant

Plant (HMDB: HMDB0032658)

Exogenous

Food

Food (HMDB: HMDB0032658)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	145 - 146 °C	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	0.0058 g/L	ALOGPS
logP	3.06	ALOGPS
logP	2.65	ChemAxon
logS	-4.9	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	110.81 m³·mol⁻¹	ChemAxon
Polarizability	43.71 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
DeepCCS	[M+H]+	193.769	30932474
DeepCCS	[M-H]-	191.411	30932474
DeepCCS	[M-2H]-	224.953	30932474
DeepCCS	[M+Na]+	200.177	30932474
AllCCS	[M+H]+	199.1	32859911
AllCCS	[M+H-H2O]+	196.4	32859911
AllCCS	[M+NH4]+	201.5	32859911
AllCCS	[M+Na]+	202.2	32859911
AllCCS	[M-H]-	201.0	32859911
AllCCS	[M+Na-2H]-	201.1	32859911
AllCCS	[M+HCOO]-	201.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Chloro-3,3',4',5,6,8-hexamethoxyflavone	COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(Cl)C(OC)=C2O1	4648.3	Standard polar	33892256
7-Chloro-3,3',4',5,6,8-hexamethoxyflavone	COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(Cl)C(OC)=C2O1	3492.0	Standard non polar	33892256
7-Chloro-3,3',4',5,6,8-hexamethoxyflavone	COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(Cl)C(OC)=C2O1	3389.1	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-Chloro-3,3',4',5,6,8-hexamethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-0110900000-f56d6ed4370af887767e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone 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-Chloro-3,3',4',5,6,8-hexamethoxyflavone 10V, Positive-QTOF	splash10-000i-0000900000-a524f804be5342e954b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone 20V, Positive-QTOF	splash10-000i-0000900000-859755265ae5e27222b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone 40V, Positive-QTOF	splash10-052b-1098400000-b47906c83c7a1f3ac726	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone 10V, Negative-QTOF	splash10-000i-0000900000-c09b8a035293d713a59b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone 20V, Negative-QTOF	splash10-000i-0004900000-2a1089fef061cb352ea2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone 40V, Negative-QTOF	splash10-01r5-1639100000-af8561970c3186336070	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone 10V, Positive-QTOF	splash10-000i-0000900000-468396a09ce12e7a52e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone 20V, Positive-QTOF	splash10-000i-0000900000-31e8b23d49aa275a9e90	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone 40V, Positive-QTOF	splash10-0udr-0129600000-5e4e4416f5f6fe5ddd4f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone 10V, Negative-QTOF	splash10-000i-0000900000-5d321095f25a408660f0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone 20V, Negative-QTOF	splash10-000i-0001900000-9881464dd981722aa3ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone 40V, Negative-QTOF	splash10-03fu-2019000000-3cd0a433090e1826259e	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

FDB010609

KNApSAcK ID

Not Available

Chemspider ID

30776944

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101943858

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone (HMDB0032658)

MOL for HMDB0032658 (7-Chloro-3,3',4',5,6,8-hexamethoxyflavone)

3D MOL for HMDB0032658 (7-Chloro-3,3',4',5,6,8-hexamethoxyflavone)

3D SDF for HMDB0032658 (7-Chloro-3,3',4',5,6,8-hexamethoxyflavone)

3D-SDF for HMDB0032658 (7-Chloro-3,3',4',5,6,8-hexamethoxyflavone)

PDB for HMDB0032658 (7-Chloro-3,3',4',5,6,8-hexamethoxyflavone)

3D PDB for HMDB0032658 (7-Chloro-3,3',4',5,6,8-hexamethoxyflavone)

SMILES for HMDB0032658 (7-Chloro-3,3',4',5,6,8-hexamethoxyflavone)

INCHI for HMDB0032658 (7-Chloro-3,3',4',5,6,8-hexamethoxyflavone)

Structure for HMDB0032658 (7-Chloro-3,3',4',5,6,8-hexamethoxyflavone)

3D Structure for HMDB0032658 (7-Chloro-3,3',4',5,6,8-hexamethoxyflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra