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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:57:08 UTC

Update Date

2021-09-26 22:56:18 UTC

HMDB ID

HMDB0246928

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

3',4',5',5,7-Pentamethoxyflavone 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, 3',4',5',5,7-pentamethoxyflavone is considered to be a flavonoid. Based on a literature review a significant number of articles have been published on 3',4',5',5,7-Pentamethoxyflavone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3',4',5',5,7-pentamethoxyflavone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3',4',5',5,7-Pentamethoxyflavone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv0541 04121502142D          

 27 29  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 16 27  1  0  0  0  0
M  END

HMDB0246928
     RDKit          3D
3',4',5',5,7-Pentamethoxyflavone
 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.1207    2.8327    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295    2.7609    0.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.6369    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348    0.5406   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -0.5731   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -1.7109   -0.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979   -1.7177   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -0.5649   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -1.6767   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -2.7233   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -1.6079   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -0.4878    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -0.4276    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    0.7338    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    0.8498    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    1.9989    1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    3.0764    1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -0.2134    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571   -0.1168    0.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    0.3988   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -1.3754    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -2.4198   -0.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228   -3.5932   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -1.4485   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469    0.5329    0.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    0.5263    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    1.6374    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5425    2.3267   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6424    2.3909    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423    3.9107    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7021    0.4684   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2547   -2.7071   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238   -1.4946   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1573   -0.9274   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -2.4835   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    1.5389    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    3.8074    2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    2.6837    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    3.6052    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610    1.0753   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354   -0.4030   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    0.9931   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -3.4108   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767   -4.2925   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -4.0986   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -2.3638   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    2.5130    1.0022 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  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 12 25  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 26  8  1  0
 24 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
M  END


  Mrv0541 04121502142D          

 27 29  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246928

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=C2C(=O)C=C(OC2=C1)C1=CC(OC)=C(OC)C(OC)=C1

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

> <INCHI_KEY>
GIKVSFNAEBQLGB-UHFFFAOYSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.373

> <EXACT_MASS>
372.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.931716187850334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.1790287703333333

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.27286721941666

> <JCHEM_PKA_STRONGEST_BASIC>
-4.180761353172157

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
99.2872

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.91e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246928
     RDKit          3D
3',4',5',5,7-Pentamethoxyflavone
 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.1207    2.8327    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295    2.7609    0.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.6369    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348    0.5406   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -0.5731   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -1.7109   -0.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979   -1.7177   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -0.5649   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -1.6767   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -2.7233   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -1.6079   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -0.4878    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -0.4276    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    0.7338    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    0.8498    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    1.9989    1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    3.0764    1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -0.2134    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571   -0.1168    0.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    0.3988   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -1.3754    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -2.4198   -0.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228   -3.5932   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -1.4485   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469    0.5329    0.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    0.5263    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    1.6374    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5425    2.3267   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6424    2.3909    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423    3.9107    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7021    0.4684   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2547   -2.7071   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238   -1.4946   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1573   -0.9274   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -2.4835   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    1.5389    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    3.8074    2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    2.6837    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    3.6052    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610    1.0753   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354   -0.4030   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    0.9931   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -3.4108   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767   -4.2925   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -4.0986   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -2.3638   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    2.5130    1.0022 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  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 12 25  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 26  8  1  0
 24 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
M  END

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668  -0.770   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  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14    3                                                       
CONECT   16   12   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   16                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0246928
HETATM    1  C1  UNL     1      -6.121   2.833   0.746  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.729   2.761   0.850  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.992   1.637   0.468  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.635   0.541  -0.035  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.894  -0.573  -0.413  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.493  -1.711  -0.928  1.00  0.00           O  
HETATM    7  C5  UNL     1      -5.898  -1.718  -1.065  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.526  -0.565  -0.279  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.810  -1.677  -0.658  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.315  -2.723  -1.128  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.424  -1.608  -0.498  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.184  -0.488   0.012  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.627  -0.428   0.174  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.204   0.734   0.696  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.562   0.850   0.873  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.155   1.999   1.392  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.307   3.076   1.745  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.391  -0.213   0.525  1.00  0.00           C  
HETATM   19  O5  UNL     1       5.757  -0.117   0.694  1.00  0.00           O  
HETATM   20  C15 UNL     1       6.510   0.399  -0.395  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.865  -1.375   0.007  1.00  0.00           C  
HETATM   22  O6  UNL     1       4.711  -2.420  -0.333  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.123  -3.593  -0.861  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.491  -1.448  -0.154  1.00  0.00           C  
HETATM   25  O7  UNL     1      -0.547   0.533   0.353  1.00  0.00           O  
HETATM   26  C19 UNL     1      -1.852   0.526   0.225  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.619   1.637   0.599  1.00  0.00           C  
HETATM   28  H1  UNL     1      -6.543   2.327  -0.135  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.642   2.391   1.641  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.442   3.911   0.652  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.702   0.468  -0.166  1.00  0.00           H  
HETATM   32  H5  UNL     1      -6.255  -2.707  -1.406  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.324  -1.495  -0.072  1.00  0.00           H  
HETATM   34  H7  UNL     1      -6.157  -0.927  -1.816  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.130  -2.483  -0.797  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.543   1.539   0.957  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.846   3.807   2.414  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.463   2.684   2.374  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.895   3.605   0.861  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.861   1.075  -1.010  1.00  0.00           H  
HETATM   41  H14 UNL     1       6.835  -0.403  -1.086  1.00  0.00           H  
HETATM   42  H15 UNL     1       7.385   0.993  -0.060  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.579  -3.411  -1.809  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.977  -4.293  -1.075  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.500  -4.099  -0.100  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.110  -2.364  -0.559  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.092   2.513   1.002  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   31
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   32   33   34
CONECT    8    9   26
CONECT    9   10   10   11
CONECT   11   12   12   35
CONECT   12   13   25
CONECT   13   14   14   24
CONECT   14   15   36
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   37   38   39
CONECT   18   19   21
CONECT   19   20
CONECT   20   40   41   42
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   43   44   45
CONECT   24   46
CONECT   25   26
CONECT   26   27   27
CONECT   27   47
END

HMDB0246928
     RDKit          3D
3',4',5',5,7-Pentamethoxyflavone
 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.1207    2.8327    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295    2.7609    0.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.6369    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348    0.5406   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -0.5731   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -1.7109   -0.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979   -1.7177   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -0.5649   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -1.6767   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -2.7233   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -1.6079   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -0.4878    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -0.4276    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    0.7338    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    0.8498    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    1.9989    1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    3.0764    1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -0.2134    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571   -0.1168    0.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    0.3988   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -1.3754    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -2.4198   -0.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228   -3.5932   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -1.4485   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469    0.5329    0.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    0.5263    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    1.6374    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5425    2.3267   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6424    2.3909    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423    3.9107    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7021    0.4684   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2547   -2.7071   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238   -1.4946   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1573   -0.9274   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -2.4835   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    1.5389    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    3.8074    2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    2.6837    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    3.6052    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610    1.0753   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354   -0.4030   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    0.9931   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -3.4108   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767   -4.2925   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -4.0986   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -2.3638   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    2.5130    1.0022 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  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 12 25  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 26  8  1  0
 24 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7,3',4',5'-Pentamethoxyflavone	HMDB
3',4',5',5,7-Pentamethoxyflavone	MeSH

Chemical Formula

C₂₀H₂₀O₇

Average Molecular Weight

372.373

Monoisotopic Molecular Weight

372.120902984

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C2C(=O)C=C(OC2=C1)C1=CC(OC)=C(OC)C(OC)=C1

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111076 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.03	ALOGPS
logP	2.18	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	15.27	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	38.93 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]+	188.963	30932474
DeepCCS	[M-H]-	186.605	30932474
DeepCCS	[M-2H]-	220.646	30932474
DeepCCS	[M+Na]+	195.874	30932474
AllCCS	[M+H]+	187.0	32859911
AllCCS	[M+H-H2O]+	183.9	32859911
AllCCS	[M+NH4]+	189.9	32859911
AllCCS	[M+Na]+	190.8	32859911
AllCCS	[M-H]-	191.1	32859911
AllCCS	[M+Na-2H]-	190.8	32859911
AllCCS	[M+HCOO]-	190.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.3588 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.9 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2460.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	307.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	202.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	166.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	530.6 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	639.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	154.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1227.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	504.0 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	1500.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	436.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	387.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	311.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	469.3 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	12.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3',4',5',5,7-Pentamethoxyflavone	COC1=CC(OC)=C2C(=O)C=C(OC2=C1)C1=CC(OC)=C(OC)C(OC)=C1	4835.3	Standard polar	33892256
3',4',5',5,7-Pentamethoxyflavone	COC1=CC(OC)=C2C(=O)C=C(OC2=C1)C1=CC(OC)=C(OC)C(OC)=C1	3290.3	Standard non polar	33892256
3',4',5',5,7-Pentamethoxyflavone	COC1=CC(OC)=C2C(=O)C=C(OC2=C1)C1=CC(OC)=C(OC)C(OC)=C1	3418.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5',5,7-Pentamethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-0419000000-30fc7e34038dfb0ad28e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5',5,7-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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3',4',5',5,7-Pentamethoxyflavone LC-ESI-QFT 26V, positive-QTOF	splash10-03di-0009000000-f151abd82e0392fd9377	2020-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3',4',5',5,7-Pentamethoxyflavone LC-ESI-IT 26V, positive-QTOF	splash10-03di-0009000000-92c873f1ed15e2538451	2020-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',5,7-Pentamethoxyflavone 10V, Positive-QTOF	splash10-00di-0009000000-aa9385dbb205bb238b88	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',5,7-Pentamethoxyflavone 20V, Positive-QTOF	splash10-00di-0009000000-005119c3fd0ac1eff959	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',5,7-Pentamethoxyflavone 40V, Positive-QTOF	splash10-0560-0109000000-c1770b1f4fe371d289f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',5,7-Pentamethoxyflavone 10V, Negative-QTOF	splash10-00di-0009000000-cef598d38b8dbae9b661	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5',5,7-Pentamethoxyflavone 20V, Negative-QTOF	splash10-05i0-0009000000-06aec6051241777a832c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00003918

Chemspider ID

431803

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

493376

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3',4',5',5,7-Pentamethoxyflavone (HMDB0246928)

MOL for HMDB0246928 (3',4',5',5,7-Pentamethoxyflavone)

3D MOL for HMDB0246928 (3',4',5',5,7-Pentamethoxyflavone)

3D SDF for HMDB0246928 (3',4',5',5,7-Pentamethoxyflavone)

3D-SDF for HMDB0246928 (3',4',5',5,7-Pentamethoxyflavone)

PDB for HMDB0246928 (3',4',5',5,7-Pentamethoxyflavone)

3D PDB for HMDB0246928 (3',4',5',5,7-Pentamethoxyflavone)

SMILES for HMDB0246928 (3',4',5',5,7-Pentamethoxyflavone)

INCHI for HMDB0246928 (3',4',5',5,7-Pentamethoxyflavone)

Structure for HMDB0246928 (3',4',5',5,7-Pentamethoxyflavone)

3D Structure for HMDB0246928 (3',4',5',5,7-Pentamethoxyflavone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra