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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:51:22 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040323

Secondary Accession Numbers

HMDB40323

Metabolite Identification

Common Name

3',4',5',7,8-Pentamethoxyflavone

Description

3',4',5',7,8-Pentamethoxyflavone belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, 3',4',5',7,8-pentamethoxyflavone is considered to be a flavonoid. 3',4',5',7,8-Pentamethoxyflavone has been detected, but not quantified in, fruits. This could make 3',4',5',7,8-pentamethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3',4',5',7,8-Pentamethoxyflavone.

Structure

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


  Mrv0541 05061311452D          

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 12  2  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 21 13  2  0  0  0  0
 22  1  1  0  0  0  0
 22 14  1  0  0  0  0
 23  2  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27 15  1  0  0  0  0
 27 18  1  0  0  0  0
M  END

HMDB0040323
     RDKit          3D
3',4',5',7,8-Pentamethoxyflavone
 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.7918    2.5796    1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897    1.2642    0.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650    0.5553    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    1.1053    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589    0.4282    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    1.0205    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    2.2924    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    2.8201    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    3.9753    1.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    2.0603    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    2.5244    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    1.7061   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341    0.4209   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672   -0.4036   -0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845    0.1112   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.0104   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -1.2794   -1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -2.4357   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662    0.7871   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.3360   -0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -0.8779   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -1.4521   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -2.7416   -0.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -3.4968   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710   -0.7322   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -1.2892   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782   -2.0091    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805    2.6180    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    2.9814    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891    3.2022    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    2.1186    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452    2.9058    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    3.5142    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7934    2.0350   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373   -0.6250   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    0.4464    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896    1.0412   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191   -2.3754    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -2.7270   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -3.2675   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -1.4203   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -3.7359   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470   -2.8620   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -4.3930   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3686   -1.3809    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -2.5238    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364   -2.8109    0.5581 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
  5 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 20  6  1  0
 19 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END


  Mrv0541 05061311452D          

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 12  2  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 21 13  2  0  0  0  0
 22  1  1  0  0  0  0
 22 14  1  0  0  0  0
 23  2  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27 15  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040323

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-22-14-7-6-12-13(21)10-15(27-18(12)20(14)26-5)11-8-16(23-2)19(25-4)17(9-11)24-3/h6-10H,1-5H3

> <INCHI_KEY>
IQXUAKMLDBLFJK-UHFFFAOYSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.3686

> <EXACT_MASS>
372.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.692599355295116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.1790287703333333

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.590694035870882

> <JCHEM_PKA_STRONGEST_BASIC>
-4.208986158282178

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
99.28719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040323
     RDKit          3D
3',4',5',7,8-Pentamethoxyflavone
 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.7918    2.5796    1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897    1.2642    0.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650    0.5553    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    1.1053    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589    0.4282    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    1.0205    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    2.2924    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    2.8201    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    3.9753    1.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    2.0603    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    2.5244    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    1.7061   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341    0.4209   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672   -0.4036   -0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845    0.1112   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.0104   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -1.2794   -1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -2.4357   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662    0.7871   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.3360   -0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -0.8779   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -1.4521   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -2.7416   -0.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -3.4968   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710   -0.7322   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -1.2892   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782   -2.0091    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805    2.6180    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    2.9814    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891    3.2022    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    2.1186    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452    2.9058    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    3.5142    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7934    2.0350   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373   -0.6250   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    0.4464    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896    1.0412   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191   -2.3754    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -2.7270   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -3.2675   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -1.4203   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -3.7359   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470   -2.8620   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -4.3930   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3686   -1.3809    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -2.5238    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364   -2.8109    0.5581 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
  5 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 20  6  1  0
 19 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    7   12                                                       
CONECT    7    6   14                                                       
CONECT    8   11   16                                                       
CONECT    9   11   17                                                       
CONECT   10   13   15                                                       
CONECT   11    8    9   15                                                  
CONECT   12    6   13   18                                                  
CONECT   13   10   12   21                                                  
CONECT   14    7   20   22                                                  
CONECT   15   10   11   27                                                  
CONECT   16    8   19   23                                                  
CONECT   17    9   19   24                                                  
CONECT   18   12   20   27                                                  
CONECT   19   16   17   25                                                  
CONECT   20   14   18   26                                                  
CONECT   21   13                                                            
CONECT   22    1   14                                                       
CONECT   23    2   16                                                       
CONECT   24    3   17                                                       
CONECT   25    4   19                                                       
CONECT   26    5   20                                                       
CONECT   27   15   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0040323
HETATM    1  C1  UNL     1      -4.792   2.580   1.251  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.990   1.264   0.771  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.865   0.555   0.380  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.578   1.105   0.453  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.459   0.428   0.075  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.116   1.021   0.158  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.086   2.292   0.621  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.374   2.820   0.685  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.584   3.975   1.103  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.430   2.060   0.282  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.742   2.524   0.319  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.759   1.706  -0.101  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.534   0.421  -0.567  1.00  0.00           C  
HETATM   14  O3  UNL     1       5.567  -0.404  -0.992  1.00  0.00           O  
HETATM   15  C12 UNL     1       6.885   0.111  -0.936  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.227  -0.010  -0.592  1.00  0.00           C  
HETATM   17  O4  UNL     1       2.966  -1.279  -1.048  1.00  0.00           O  
HETATM   18  C14 UNL     1       2.923  -2.436  -0.268  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.166   0.787  -0.175  1.00  0.00           C  
HETATM   20  O5  UNL     1       0.938   0.336  -0.216  1.00  0.00           O  
HETATM   21  C16 UNL     1      -1.610  -0.878  -0.407  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.860  -1.452  -0.492  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.053  -2.742  -0.963  1.00  0.00           O  
HETATM   24  C18 UNL     1      -1.932  -3.497  -1.371  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.971  -0.732  -0.099  1.00  0.00           C  
HETATM   26  O7  UNL     1      -5.255  -1.289  -0.175  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.778  -2.009   0.940  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.080   2.618   2.080  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.754   2.981   1.626  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.389   3.202   0.428  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.543   2.119   0.835  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.745   2.906   0.944  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.939   3.514   0.676  1.00  0.00           H  
HETATM   34  H7  UNL     1       5.793   2.035  -0.086  1.00  0.00           H  
HETATM   35  H8  UNL     1       7.637  -0.625  -1.261  1.00  0.00           H  
HETATM   36  H9  UNL     1       7.061   0.446   0.117  1.00  0.00           H  
HETATM   37  H10 UNL     1       6.890   1.041  -1.565  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.519  -2.375   0.664  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.884  -2.727  -0.012  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.343  -3.268  -0.890  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.726  -1.420  -0.708  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.354  -3.736  -0.455  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.347  -2.862  -2.076  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.295  -4.393  -1.900  1.00  0.00           H  
HETATM   45  H18 UNL     1      -6.369  -1.381   1.611  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.950  -2.524   1.501  1.00  0.00           H  
HETATM   47  H20 UNL     1      -6.436  -2.811   0.558  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   21   21
CONECT    6    7    7   20
CONECT    7    8   32
CONECT    8    9    9   10
CONECT   10   11   11   19
CONECT   11   12   33
CONECT   12   13   13   34
CONECT   13   14   16
CONECT   14   15
CONECT   15   35   36   37
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   38   39   40
CONECT   19   20
CONECT   21   22   41
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   42   43   44
CONECT   25   26
CONECT   26   27
CONECT   27   45   46   47
END

HMDB0040323
     RDKit          3D
3',4',5',7,8-Pentamethoxyflavone
 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.7918    2.5796    1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897    1.2642    0.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650    0.5553    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    1.1053    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589    0.4282    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    1.0205    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    2.2924    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    2.8201    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    3.9753    1.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    2.0603    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    2.5244    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    1.7061   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341    0.4209   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672   -0.4036   -0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845    0.1112   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.0104   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -1.2794   -1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -2.4357   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662    0.7871   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.3360   -0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -0.8779   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -1.4521   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -2.7416   -0.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -3.4968   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710   -0.7322   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -1.2892   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782   -2.0091    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805    2.6180    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    2.9814    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891    3.2022    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    2.1186    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452    2.9058    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    3.5142    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7934    2.0350   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373   -0.6250   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    0.4464    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896    1.0412   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191   -2.3754    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -2.7270   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -3.2675   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -1.4203   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -3.7359   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470   -2.8620   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -4.3930   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3686   -1.3809    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -2.5238    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364   -2.8109    0.5581 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
  5 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 20  6  1  0
 19 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
783'4'5'-Pentamethoxyflavone	ChEMBL, HMDB
7,8,3',4',5'-Pentamethoxyflavone	HMDB

Chemical Formula

C₂₀H₂₀O₇

Average Molecular Weight

372.3686

Monoisotopic Molecular Weight

372.120902994

IUPAC Name

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

Traditional Name

7,8-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

CAS Registry Number

133342-97-9

SMILES

COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2

InChI Identifier

InChI=1S/C20H20O7/c1-22-14-7-6-12-13(21)10-15(27-18(12)20(14)26-5)11-8-16(23-2)19(25-4)17(9-11)24-3/h6-10H,1-5H3

InChI Key

IQXUAKMLDBLFJK-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Flavone
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110078 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040323)
Cell membrane (HMDB: HMDB0040323)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040323)

Source

Exogenous

Exogenous (HMDB: HMDB0040323)

Food

Food (HMDB: HMDB0040323)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040323)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040323)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	206 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	8.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0084 g/L	ALOGPS
logP	2.97	ALOGPS
logP	2.18	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	15.59	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.29 m³·mol⁻¹	ChemAxon
Polarizability	38.69 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]+	189.906	31661259
DarkChem	[M-H]-	190.968	31661259
DeepCCS	[M+H]+	186.877	30932474
DeepCCS	[M-H]-	184.52	30932474
DeepCCS	[M-2H]-	218.661	30932474
DeepCCS	[M+Na]+	193.889	30932474
AllCCS	[M+H]+	187.1	32859911
AllCCS	[M+H-H2O]+	184.0	32859911
AllCCS	[M+NH4]+	190.0	32859911
AllCCS	[M+Na]+	190.9	32859911
AllCCS	[M-H]-	191.5	32859911
AllCCS	[M+Na-2H]-	191.3	32859911
AllCCS	[M+HCOO]-	191.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.17 minutes	32390414
Predicted by Siyang on May 30, 2022	13.3413 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.83 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2334.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	257.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	189.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	142.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	494.5 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	580.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	192.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1054.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	473.0 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	1498.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	401.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	366.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	301.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	449.7 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	19.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3',4',5',7,8-Pentamethoxyflavone	COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2	4645.6	Standard polar	33892256
3',4',5',7,8-Pentamethoxyflavone	COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2	3242.9	Standard non polar	33892256
3',4',5',7,8-Pentamethoxyflavone	COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2	3280.2	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 - 3',4',5',7,8-Pentamethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-0219000000-ed1c5d5796d31d567ea9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5',7,8-Pentamethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavone 10V, Positive-QTOF	splash10-00di-0009000000-44fa19745f1ea05bff4f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavone 20V, Positive-QTOF	splash10-00di-0019000000-3e41c4677935dcccd508	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavone 40V, Positive-QTOF	splash10-0690-0933000000-503d571ccc2997b69ae5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavone 10V, Negative-QTOF	splash10-00di-0009000000-7b5fad27d2c9354d0741	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavone 20V, Negative-QTOF	splash10-00di-0009000000-b11d4a327cbe19a27c42	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavone 40V, Negative-QTOF	splash10-0006-0190000000-06844b8e4ea5d6080219	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavone 10V, Positive-QTOF	splash10-00di-0009000000-aa9385dbb205bb238b88	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavone 20V, Positive-QTOF	splash10-00di-0009000000-005119c3fd0ac1eff959	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavone 40V, Positive-QTOF	splash10-053s-0249000000-fa9c6f7c6a19f2934e36	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavone 10V, Negative-QTOF	splash10-00di-0009000000-cef598d38b8dbae9b661	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',7,8-Pentamethoxyflavone 20V, Negative-QTOF	splash10-05i0-0009000000-06aec6051241777a832c	2021-09-25	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

FDB020046

KNApSAcK ID

C00004079

Chemspider ID

23339929

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24750458

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1882671

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 3',4',5',7,8-Pentamethoxyflavone (HMDB0040323)

MOL for HMDB0040323 (3',4',5',7,8-Pentamethoxyflavone)

3D MOL for HMDB0040323 (3',4',5',7,8-Pentamethoxyflavone)

3D SDF for HMDB0040323 (3',4',5',7,8-Pentamethoxyflavone)

3D-SDF for HMDB0040323 (3',4',5',7,8-Pentamethoxyflavone)

PDB for HMDB0040323 (3',4',5',7,8-Pentamethoxyflavone)

3D PDB for HMDB0040323 (3',4',5',7,8-Pentamethoxyflavone)

SMILES for HMDB0040323 (3',4',5',7,8-Pentamethoxyflavone)

INCHI for HMDB0040323 (3',4',5',7,8-Pentamethoxyflavone)

Structure for HMDB0040323 (3',4',5',7,8-Pentamethoxyflavone)

3D Structure for HMDB0040323 (3',4',5',7,8-Pentamethoxyflavone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra