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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:55:43 UTC

Update Date

2022-03-07 02:56:56 UTC

HMDB ID

HMDB0041257

Secondary Accession Numbers

HMDB41257

Metabolite Identification

Common Name

5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone

Description

5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone has been detected, but not quantified in, citrus. This could make 5-hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone.

Structure

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


  Mrv0541 05061312312D          

 29 32  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    4.8419    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
   -0.7145   -0.4125    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
   -0.7145    1.2375    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
    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
    2.8579    3.3000    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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    2.3174    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
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  2  0  0  0  0
 18 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 12  2  0  0  0  0
 20 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23 10  1  0  0  0  0
 24  2  1  0  0  0  0
 24 11  1  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27  8  1  0  0  0  0
 27 13  1  0  0  0  0
 28  8  1  0  0  0  0
 28 18  1  0  0  0  0
 29 17  1  0  0  0  0
 29 20  1  0  0  0  0
M  END

HMDB0041257
     RDKit          3D
5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone
 47 50  0  0  0  0  0  0  0  0999 V2000
    5.7000    2.0697    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183    0.7042    0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540   -0.0618    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870    0.5292    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -0.1838    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    0.3827    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -0.4230    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -0.0722    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -1.0039   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -2.3189   -0.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -2.8184   -1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -0.6367    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254   -1.5772   -0.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830   -1.1877   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    0.6939    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654    1.6386    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    2.9554    0.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212    3.3430    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    1.2232    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    2.1334    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    3.3241    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    1.6834    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    2.6049    0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -1.5447   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -2.1323   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -1.3859   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8753   -2.2295   -0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -3.5591   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613   -3.4322   -0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470    2.5647   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    2.1772    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    2.5049    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.5648    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116   -3.6947   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -3.1830   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -2.0821   -2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7534   -2.0070   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2624   -0.7946    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644   -0.3328   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897    0.9673    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751    3.1863   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217    2.6329    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207    4.3899    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    3.5807    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -2.1161   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619   -4.2594   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.8171    0.8033 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26  3  1  0
 22  6  2  0
 29 25  1  0
 19  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 23 44  1  0
 24 45  1  0
 28 46  1  0
 28 47  1  0
M  END


  Mrv0541 05061312312D          

 29 32  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    4.8419    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
   -0.7145   -0.4125    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
   -0.7145    1.2375    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
    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
    2.8579    3.3000    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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    2.3174    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
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  2  0  0  0  0
 18 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 12  2  0  0  0  0
 20 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23 10  1  0  0  0  0
 24  2  1  0  0  0  0
 24 11  1  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27  8  1  0  0  0  0
 27 13  1  0  0  0  0
 28  8  1  0  0  0  0
 28 18  1  0  0  0  0
 29 17  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041257

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2OCOC2=CC(=C1)C1=C(O)C(=O)C2=C(O1)C(OC)=C(OC)C=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O9/c1-23-10-7-12(25-3)19(26-4)20-14(10)15(21)16(22)17(29-20)9-5-11(24-2)18-13(6-9)27-8-28-18/h5-7,22H,8H2,1-4H3

> <INCHI_KEY>
ADHJMNNFIWLSBG-UHFFFAOYSA-N

> <FORMULA>
C20H18O9

> <MOLECULAR_WEIGHT>
402.3515

> <EXACT_MASS>
402.095082174

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.913437146816044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-5,7,8-trimethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.7131091556666675

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.50119588388636

> <JCHEM_PKA_STRONGEST_BASIC>
-4.009836920440333

> <JCHEM_POLAR_SURFACE_AREA>
101.91000000000003

> <JCHEM_REFRACTIVITY>
100.55829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-5,7,8-trimethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041257
     RDKit          3D
5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone
 47 50  0  0  0  0  0  0  0  0999 V2000
    5.7000    2.0697    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183    0.7042    0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540   -0.0618    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870    0.5292    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -0.1838    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    0.3827    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -0.4230    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -0.0722    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -1.0039   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -2.3189   -0.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -2.8184   -1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -0.6367    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254   -1.5772   -0.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830   -1.1877   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    0.6939    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654    1.6386    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    2.9554    0.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212    3.3430    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    1.2232    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    2.1334    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    3.3241    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    1.6834    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    2.6049    0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -1.5447   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -2.1323   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -1.3859   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8753   -2.2295   -0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -3.5591   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613   -3.4322   -0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470    2.5647   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    2.1772    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    2.5049    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.5648    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116   -3.6947   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -3.1830   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -2.0821   -2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7534   -2.0070   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2624   -0.7946    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644   -0.3328   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897    0.9673    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751    3.1863   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217    2.6329    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207    4.3899    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    3.5807    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -2.1161   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619   -4.2594   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.8171    0.8033 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26  3  1  0
 22  6  2  0
 29 25  1  0
 19  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 23 44  1  0
 24 45  1  0
 28 46  1  0
 28 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      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.038   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   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       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.133   1.834   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.133   4.326   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    9   11                                                       
CONECT    6    9   13                                                       
CONECT    7   10   12                                                       
CONECT    8   27   28                                                       
CONECT    9    5    6   17                                                  
CONECT   10    7   14   23                                                  
CONECT   11    5   18   24                                                  
CONECT   12    7   19   25                                                  
CONECT   13    6   18   27                                                  
CONECT   14   10   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   22                                                  
CONECT   17    9   16   29                                                  
CONECT   18   11   13   28                                                  
CONECT   19   12   20   26                                                  
CONECT   20   14   19   29                                                  
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23    1   10                                                       
CONECT   24    2   11                                                       
CONECT   25    3   12                                                       
CONECT   26    4   19                                                       
CONECT   27    8   13                                                       
CONECT   28    8   18                                                       
CONECT   29   17   20                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0041257
HETATM    1  C1  UNL     1       5.700   2.070   0.457  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.818   0.704   0.174  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.654  -0.062   0.036  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.387   0.529   0.178  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.234  -0.184   0.051  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.908   0.383   0.189  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.144  -0.423   0.041  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.383  -0.072   0.133  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.410  -1.004  -0.041  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.036  -2.319  -0.317  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.846  -2.818  -1.616  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.721  -0.637   0.056  1.00  0.00           C  
HETATM   13  O4  UNL     1      -4.725  -1.577  -0.121  1.00  0.00           O  
HETATM   14  C10 UNL     1      -6.083  -1.188  -0.018  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.055   0.694   0.335  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.065   1.639   0.512  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.361   2.955   0.787  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.721   3.343   0.889  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.752   1.223   0.405  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.723   2.133   0.575  1.00  0.00           C  
HETATM   21  O6  UNL     1      -0.988   3.324   0.824  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.595   1.683   0.461  1.00  0.00           C  
HETATM   23  O7  UNL     1       1.586   2.605   0.634  1.00  0.00           O  
HETATM   24  C17 UNL     1       2.388  -1.545  -0.232  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.623  -2.132  -0.373  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.771  -1.386  -0.238  1.00  0.00           C  
HETATM   27  O8  UNL     1       5.875  -2.230  -0.430  1.00  0.00           O  
HETATM   28  C20 UNL     1       5.421  -3.559  -0.259  1.00  0.00           C  
HETATM   29  O9  UNL     1       4.061  -3.432  -0.647  1.00  0.00           O  
HETATM   30  H1  UNL     1       5.147   2.565  -0.382  1.00  0.00           H  
HETATM   31  H2  UNL     1       5.097   2.177   1.388  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.708   2.505   0.581  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.410   1.565   0.391  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.512  -3.695  -1.739  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.786  -3.183  -1.664  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.974  -2.082  -2.412  1.00  0.00           H  
HETATM   37  H8  UNL     1      -6.753  -2.007  -0.284  1.00  0.00           H  
HETATM   38  H9  UNL     1      -6.262  -0.795   1.002  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.264  -0.333  -0.722  1.00  0.00           H  
HETATM   40  H11 UNL     1      -5.090   0.967   0.408  1.00  0.00           H  
HETATM   41  H12 UNL     1      -5.175   3.186  -0.123  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.222   2.633   1.579  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.821   4.390   1.236  1.00  0.00           H  
HETATM   44  H15 UNL     1       1.503   3.581   0.836  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.480  -2.116  -0.334  1.00  0.00           H  
HETATM   46  H17 UNL     1       5.962  -4.259  -0.933  1.00  0.00           H  
HETATM   47  H18 UNL     1       5.544  -3.817   0.803  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   33
CONECT    5    6   24   24
CONECT    6    7   22   22
CONECT    7    8
CONECT    8    9    9   19
CONECT    9   10   12
CONECT   10   11
CONECT   11   34   35   36
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   37   38   39
CONECT   15   16   40
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   41   42   43
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   44
CONECT   24   25   45
CONECT   25   26   26   29
CONECT   26   27
CONECT   27   28
CONECT   28   29   46   47
END

HMDB0041257
     RDKit          3D
5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone
 47 50  0  0  0  0  0  0  0  0999 V2000
    5.7000    2.0697    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183    0.7042    0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540   -0.0618    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870    0.5292    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -0.1838    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    0.3827    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -0.4230    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -0.0722    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -1.0039   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -2.3189   -0.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -2.8184   -1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -0.6367    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254   -1.5772   -0.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830   -1.1877   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    0.6939    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654    1.6386    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    2.9554    0.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212    3.3430    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    1.2232    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    2.1334    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    3.3241    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    1.6834    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    2.6049    0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -1.5447   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -2.1323   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -1.3859   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8753   -2.2295   -0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -3.5591   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613   -3.4322   -0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470    2.5647   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    2.1772    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    2.5049    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.5648    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116   -3.6947   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -3.1830   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -2.0821   -2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7534   -2.0070   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2624   -0.7946    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644   -0.3328   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897    0.9673    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751    3.1863   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217    2.6329    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207    4.3899    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    3.5807    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -2.1161   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619   -4.2594   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.8171    0.8033 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26  3  1  0
 22  6  2  0
 29 25  1  0
 19  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 23 44  1  0
 24 45  1  0
 28 46  1  0
 28 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₉

Average Molecular Weight

402.3515

Monoisotopic Molecular Weight

402.095082174

IUPAC Name

3-hydroxy-5,7,8-trimethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-4H-chromen-4-one

Traditional Name

3-hydroxy-5,7,8-trimethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)chromen-4-one

CAS Registry Number

161697-25-2

SMILES

COC1=C2OCOC2=CC(=C1)C1=C(O)C(=O)C2=C(O1)C(OC)=C(OC)C=C2OC

InChI Identifier

InChI=1S/C20H18O9/c1-23-10-7-12(25-3)19(26-4)20-14(10)15(21)16(22)17(29-20)9-5-11(24-2)18-13(6-9)27-8-28-18/h5-7,22H,8H2,1-4H3

InChI Key

ADHJMNNFIWLSBG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
3-hydroxyflavone
3-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Benzodioxole
Anisole
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Vinylogous ester
Heteroaromatic compound
Ether
Organoheterocyclic compound
Acetal
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041257)
Cytoplasm (HMDB: HMDB0041257)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041257)

Source

Exogenous

Food

Food (HMDB: HMDB0041257)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0041257)

Not Available

Nutrient (HMDB: HMDB0041257)

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
Water Solubility	0.092 g/L	ALOGPS
logP	1.59	ALOGPS
logP	1.71	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	101.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.56 m³·mol⁻¹	ChemAxon
Polarizability	39.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	194.48	31661259
DarkChem	[M-H]-	195.545	31661259
DeepCCS	[M+H]+	188.093	30932474
DeepCCS	[M-H]-	185.735	30932474
DeepCCS	[M-2H]-	219.537	30932474
DeepCCS	[M+Na]+	194.664	30932474
AllCCS	[M+H]+	191.8	32859911
AllCCS	[M+H-H2O]+	188.8	32859911
AllCCS	[M+NH4]+	194.5	32859911
AllCCS	[M+Na]+	195.3	32859911
AllCCS	[M-H]-	195.6	32859911
AllCCS	[M+Na-2H]-	195.3	32859911
AllCCS	[M+HCOO]-	195.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone	COC1=C2OCOC2=CC(=C1)C1=C(O)C(=O)C2=C(O1)C(OC)=C(OC)C=C2OC	4960.4	Standard polar	33892256
5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone	COC1=C2OCOC2=CC(=C1)C1=C(O)C(=O)C2=C(O1)C(OC)=C(OC)C=C2OC	3380.3	Standard non polar	33892256
5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone	COC1=C2OCOC2=CC(=C1)C1=C(O)C(=O)C2=C(O1)C(OC)=C(OC)C=C2OC	3631.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone,1TMS,isomer #1	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(OC)C=C(OC)C(OC)=C3O2)=CC2=C1OCO2	3395.4	Semi standard non polar	33892256
5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone,1TBDMS,isomer #1	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C=C(OC)C(OC)=C3O2)=CC2=C1OCO2	3597.9	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 - 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0209000000-8523a42a7b4c99b992d3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone GC-MS (1 TMS) - 70eV, Positive	splash10-0abd-1120900000-79c27ef51efc19f4395c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone 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 - 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone 10V, Positive-QTOF	splash10-0udi-0002900000-02533693b0a543dabce9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone 20V, Positive-QTOF	splash10-0udi-0309800000-76693ba28e7e71ff6818	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone 40V, Positive-QTOF	splash10-0udi-0902000000-0f37707456f7c4880c3e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone 10V, Negative-QTOF	splash10-0udi-0000900000-955fc154a7fe2f788a81	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone 20V, Negative-QTOF	splash10-0udi-0002900000-0a3a763a63117e8b10c2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone 40V, Negative-QTOF	splash10-0kdi-5923000000-32e9de7e9897aa09b027	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone 10V, Positive-QTOF	splash10-0udi-0000900000-d299db127b1fdf2c9ef8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone 20V, Positive-QTOF	splash10-0udi-0000900000-98bfdb6781cce8bc643f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone 40V, Positive-QTOF	splash10-03di-2191300000-c015b25287a6c703f938	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone 10V, Negative-QTOF	splash10-0udi-0000900000-54a41a5397bc9688a73b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone 20V, Negative-QTOF	splash10-0udi-0051900000-ed2d668851eae6020950	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone 40V, Negative-QTOF	splash10-0pbd-1934100000-67389b1a2208d4c85079	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB021165

KNApSAcK ID

Not Available

Chemspider ID

30777546

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753088

PDB ID

Not Available

ChEBI ID

172642

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone (HMDB0041257)

MOL for HMDB0041257 (5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone)

3D MOL for HMDB0041257 (5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone)

3D SDF for HMDB0041257 (5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone)

3D-SDF for HMDB0041257 (5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone)

PDB for HMDB0041257 (5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone)

3D PDB for HMDB0041257 (5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone)

SMILES for HMDB0041257 (5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone)

INCHI for HMDB0041257 (5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone)

Structure for HMDB0041257 (5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone)

3D Structure for HMDB0041257 (5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra