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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:42:24 UTC

Update Date

2022-03-07 02:55:20 UTC

HMDB ID

HMDB0037456

Secondary Accession Numbers

HMDB37456

Metabolite Identification

Common Name

3,4',5,6,8-Pentamethoxyflavone

Description

3,4',5,6,8-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. 3,4',5,6,8-Pentamethoxyflavone has been detected, but not quantified in, citrus. This could make 3,4',5,6,8-pentamethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,4',5,6,8-Pentamethoxyflavone.

Structure

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


  Mrv0541 05061309472D          

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

HMDB0037456
     RDKit          3D
3,4',5,6,8-Pentamethoxyflavone
 47 49  0  0  0  0  0  0  0  0999 V2000
    7.3607   -0.6927   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127   -1.5650   -0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277   -1.0553   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -1.8631    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081   -1.4038    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -0.0931   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    0.3196   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -0.6439   -0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -0.4507   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -1.5609    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -2.8287    0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -3.9226    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -1.3382    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459   -0.0899    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    0.0464    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1723   -1.0834    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    1.0200   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    2.2948   -0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    2.9391   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765    0.8191   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    1.8513   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    3.0134   -0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015    1.5812   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    2.6919   -0.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    3.4093    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    0.7312   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033    0.2336   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909   -0.4276   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575    0.2591   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3037   -1.2144   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980   -2.8951    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -2.0690    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -4.8666    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -4.0395   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -3.7687    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   -2.2255    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893   -1.5017    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0084   -1.8393   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2279   -0.6996    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732    4.0014   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    2.4769   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    2.9110   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    2.8776    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    3.5209    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    4.4466    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329    1.7701   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    0.9238   -1.0197 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  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 23  7  2  0
 20  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END


  Mrv0541 05061309472D          

 27 29  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    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
    0.0000   -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
    2.8579    0.8250    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -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
    0.0000    0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
   -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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 16  2  0  0  0  0
 22  1  1  0  0  0  0
 22 12  1  0  0  0  0
 23  2  1  0  0  0  0
 23 13  1  0  0  0  0
 24  3  1  0  0  0  0
 24 14  1  0  0  0  0
 25  4  1  0  0  0  0
 25 18  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27 17  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037456

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
JPQBOQRCDMMBBM-UHFFFAOYSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.3686

> <EXACT_MASS>
372.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.53745820449173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.202703077333333

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.193273082530503

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
99.5426

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037456
     RDKit          3D
3,4',5,6,8-Pentamethoxyflavone
 47 49  0  0  0  0  0  0  0  0999 V2000
    7.3607   -0.6927   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127   -1.5650   -0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277   -1.0553   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -1.8631    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081   -1.4038    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -0.0931   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    0.3196   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -0.6439   -0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -0.4507   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -1.5609    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -2.8287    0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -3.9226    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -1.3382    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459   -0.0899    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    0.0464    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1723   -1.0834    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    1.0200   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    2.2948   -0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    2.9391   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765    0.8191   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    1.8513   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    3.0134   -0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015    1.5812   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    2.6919   -0.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    3.4093    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    0.7312   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033    0.2336   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909   -0.4276   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575    0.2591   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3037   -1.2144   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980   -2.8951    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -2.0690    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -4.8666    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -4.0395   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -3.7687    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   -2.2255    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893   -1.5017    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0084   -1.8393   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2279   -0.6996    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732    4.0014   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    2.4769   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    2.9110   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    2.8776    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    3.5209    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    4.4466    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329    1.7701   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    0.9238   -1.0197 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  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 23  7  2  0
 20  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 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       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    8   11                                                       
CONECT    7    9   11                                                       
CONECT    8    6   12                                                       
CONECT    9    7   12                                                       
CONECT   10   13   14                                                       
CONECT   11    6    7   17                                                  
CONECT   12    8    9   22                                                  
CONECT   13   10   18   23                                                  
CONECT   14   10   19   24                                                  
CONECT   15   16   18   19                                                  
CONECT   16   15   20   21                                                  
CONECT   17   11   20   27                                                  
CONECT   18   13   15   25                                                  
CONECT   19   14   15   27                                                  
CONECT   20   16   17   26                                                  
CONECT   21   16                                                            
CONECT   22    1   12                                                       
CONECT   23    2   13                                                       
CONECT   24    3   14                                                       
CONECT   25    4   18                                                       
CONECT   26    5   20                                                       
CONECT   27   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0037456
HETATM    1  C1  UNL     1       7.361  -0.693  -0.810  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.313  -1.565  -0.403  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.028  -1.055  -0.369  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.983  -1.863   0.019  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.708  -1.404   0.067  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.388  -0.093  -0.273  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.980   0.320  -0.235  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.074  -0.644  -0.104  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.207  -0.451  -0.054  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.025  -1.561   0.084  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.465  -2.829   0.165  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.352  -3.923   0.306  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.377  -1.338   0.135  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.946  -0.090   0.056  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.332   0.046   0.116  1.00  0.00           O  
HETATM   16  C12 UNL     1      -6.172  -1.083   0.257  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.142   1.020  -0.082  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.645   2.295  -0.167  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.998   2.939  -1.362  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.776   0.819  -0.135  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.878   1.851  -0.270  1.00  0.00           C  
HETATM   22  O6  UNL     1      -1.302   3.013  -0.349  1.00  0.00           O  
HETATM   23  C17 UNL     1       0.502   1.581  -0.317  1.00  0.00           C  
HETATM   24  O7  UNL     1       1.320   2.692  -0.444  1.00  0.00           O  
HETATM   25  C18 UNL     1       1.762   3.409   0.714  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.406   0.731  -0.663  1.00  0.00           C  
HETATM   27  C20 UNL     1       4.703   0.234  -0.702  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.291  -0.428  -1.878  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.257   0.259  -0.221  1.00  0.00           H  
HETATM   30  H3  UNL     1       8.304  -1.214  -0.584  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.198  -2.895   0.292  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.886  -2.069   0.381  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.791  -4.867   0.476  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.948  -4.040  -0.645  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.035  -3.769   1.149  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.017  -2.225   0.245  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.089  -1.502   1.299  1.00  0.00           H  
HETATM   38  H11 UNL     1      -6.008  -1.839  -0.513  1.00  0.00           H  
HETATM   39  H12 UNL     1      -7.228  -0.700   0.203  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.673   4.001  -1.344  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.423   2.477  -2.213  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.077   2.911  -1.587  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.507   2.878   1.648  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.862   3.521   0.633  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.345   4.447   0.724  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.233   1.770  -0.971  1.00  0.00           H  
HETATM   47  H20 UNL     1       5.499   0.924  -1.020  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    6   32
CONECT    6    7   26
CONECT    7    8   23   23
CONECT    8    9
CONECT    9   10   10   20
CONECT   10   11   13
CONECT   11   12
CONECT   12   33   34   35
CONECT   13   14   14   36
CONECT   14   15   17
CONECT   15   16
CONECT   16   37   38   39
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   40   41   42
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25
CONECT   25   43   44   45
CONECT   26   27   27   46
CONECT   27   47
END

HMDB0037456
     RDKit          3D
3,4',5,6,8-Pentamethoxyflavone
 47 49  0  0  0  0  0  0  0  0999 V2000
    7.3607   -0.6927   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127   -1.5650   -0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277   -1.0553   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -1.8631    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081   -1.4038    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -0.0931   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    0.3196   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -0.6439   -0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -0.4507   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -1.5609    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -2.8287    0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -3.9226    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -1.3382    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459   -0.0899    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    0.0464    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1723   -1.0834    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    1.0200   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    2.2948   -0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    2.9391   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765    0.8191   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    1.8513   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    3.0134   -0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015    1.5812   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    2.6919   -0.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    3.4093    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    0.7312   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033    0.2336   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909   -0.4276   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575    0.2591   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3037   -1.2144   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980   -2.8951    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -2.0690    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -4.8666    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -4.0395   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -3.7687    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   -2.2255    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893   -1.5017    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0084   -1.8393   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2279   -0.6996    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732    4.0014   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    2.4769   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    2.9110   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    2.8776    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    3.5209    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    4.4466    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329    1.7701   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    0.9238   -1.0197 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  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 23  7  2  0
 20  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diphenylethoxyphosphine	HMDB
Ethyl diphenylphosphinite	HMDB
Phosphinous acid, diphenyl-, ethyl ester	HMDB

Chemical Formula

C₂₀H₂₀O₇

Average Molecular Weight

372.3686

Monoisotopic Molecular Weight

372.120902994

IUPAC Name

3,5,6,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

3,5,6,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one

CAS Registry Number

62953-03-1

SMILES

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

InChI Identifier

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

InChI Key

JPQBOQRCDMMBBM-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037456)
Cell membrane (HMDB: HMDB0037456)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037456)

Source

Exogenous

Exogenous (HMDB: HMDB0037456)

Food

Food (HMDB: HMDB0037456)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0037456)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037456)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	142 - 144 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	26.97 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	0.014 g/L	ALOGPS
logP	2.85	ALOGPS
logP	2.2	ChemAxon
logS	-4.4	ALOGPS
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	99.54 m³·mol⁻¹	ChemAxon
Polarizability	38.54 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]+	187.441	31661259
DarkChem	[M-H]-	186.536	31661259
DeepCCS	[M+H]+	184.385	30932474
DeepCCS	[M-H]-	182.027	30932474
DeepCCS	[M-2H]-	216.035	30932474
DeepCCS	[M+Na]+	191.263	30932474
AllCCS	[M+H]+	187.6	32859911
AllCCS	[M+H-H2O]+	184.5	32859911
AllCCS	[M+NH4]+	190.5	32859911
AllCCS	[M+Na]+	191.3	32859911
AllCCS	[M-H]-	191.4	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.	7.64 minutes	32390414
Predicted by Siyang on May 30, 2022	15.698 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2769.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	373.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	222.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	208.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	230.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	616.1 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	733.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	156.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1416.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	560.9 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	1534.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	430.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	461.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	333.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	497.7 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	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4',5,6,8-Pentamethoxyflavone	COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=CC(OC)=C2O1	4498.7	Standard polar	33892256
3,4',5,6,8-Pentamethoxyflavone	COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=CC(OC)=C2O1	3185.1	Standard non polar	33892256
3,4',5,6,8-Pentamethoxyflavone	COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=CC(OC)=C2O1	3168.7	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',5,6,8-Pentamethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-0219000000-2287746e1ce90b2decd2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4',5,6,8-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',5,6,8-Pentamethoxyflavone 10V, Positive-QTOF	splash10-00di-0009000000-d017dd60884f501c77d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 20V, Positive-QTOF	splash10-00di-0009000000-d629d919c4c955ae805d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 40V, Positive-QTOF	splash10-03dl-0449000000-fe38cae48f0533cd4ded	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 10V, Negative-QTOF	splash10-00di-0009000000-5ba79d634001afa1e28d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 20V, Negative-QTOF	splash10-00di-0009000000-4cf07bf207d816ec34d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 40V, Negative-QTOF	splash10-03di-1927000000-255cb79dd22c9eee2fc2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 10V, Negative-QTOF	splash10-00di-0009000000-c528cfb3e87592b0a62b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 20V, Negative-QTOF	splash10-00di-0029000000-2382023a76e302e4447a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 40V, Negative-QTOF	splash10-0a4r-1932000000-74b77d17e741f14b02ea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 10V, Positive-QTOF	splash10-00di-0009000000-aa9385dbb205bb238b88	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 20V, Positive-QTOF	splash10-00di-0009000000-561194c794bb851f3241	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6,8-Pentamethoxyflavone 40V, Positive-QTOF	splash10-03k9-2195000000-30e47aeb9d466c8689a5	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016518

KNApSAcK ID

C00057479

Chemspider ID

30777188

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85890320

PDB ID

Not Available

ChEBI ID

175777

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1861201

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',5,6,8-Pentamethoxyflavone (HMDB0037456)

MOL for HMDB0037456 (3,4',5,6,8-Pentamethoxyflavone)

3D MOL for HMDB0037456 (3,4',5,6,8-Pentamethoxyflavone)

3D SDF for HMDB0037456 (3,4',5,6,8-Pentamethoxyflavone)

3D-SDF for HMDB0037456 (3,4',5,6,8-Pentamethoxyflavone)

PDB for HMDB0037456 (3,4',5,6,8-Pentamethoxyflavone)

3D PDB for HMDB0037456 (3,4',5,6,8-Pentamethoxyflavone)

SMILES for HMDB0037456 (3,4',5,6,8-Pentamethoxyflavone)

INCHI for HMDB0037456 (3,4',5,6,8-Pentamethoxyflavone)

Structure for HMDB0037456 (3,4',5,6,8-Pentamethoxyflavone)

3D Structure for HMDB0037456 (3,4',5,6,8-Pentamethoxyflavone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra