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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:51:15 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040321

Secondary Accession Numbers

HMDB40321

Metabolite Identification

Common Name

3',8-Dihydroxy-4',5',7-trimethoxyflavone

Description

3',8-Dihydroxy-4',5',7-trimethoxyflavone 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',8-dihydroxy-4',5',7-trimethoxyflavone is considered to be a flavonoid. 3',8-Dihydroxy-4',5',7-trimethoxyflavone has been detected, but not quantified in, fruits. This could make 3',8-dihydroxy-4',5',7-trimethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3',8-Dihydroxy-4',5',7-trimethoxyflavone.

Structure

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


  Mrv0541 05061311452D          

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

HMDB0040321
     RDKit          3D
3',8-Dihydroxy-4',5',7-trimethoxyflavone
 41 43  0  0  0  0  0  0  0  0999 V2000
    4.8118   -1.6448   -1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -0.8737   -0.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   -0.3779    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -0.6454   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -0.1610    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -0.4008   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -1.1390   -1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -1.3742   -1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142   -2.0426   -3.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -0.8179   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818   -1.0044   -1.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327   -0.4635   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    0.2740    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    0.8316    0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0917    0.6424    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    0.4795    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    1.2174    1.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -0.0797   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    0.0906    0.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    0.5921    1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    0.8674    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    1.6183    3.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.3738    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    0.6351    1.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599    1.7520    1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152   -2.1346   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -1.0327   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259   -2.4219   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -1.2323   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -1.5732   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803   -1.6010   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362   -0.6187   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4163   -0.3959    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1849    0.8563   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7857    1.3142    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    1.6258    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    0.9915    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    1.7976    3.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    2.4731    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    2.2340    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857    1.3685    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 19  6  1  0
 18 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  7 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 20 37  1  0
 22 38  1  0
 25 39  1  0
 25 40  1  0
 25 41  1  0
M  END


  Mrv0541 05061311452D          

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  7  2  0  0  0  0
 16 13  2  0  0  0  0
 17 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 18 15  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22 13  1  0  0  0  0
 23  2  1  0  0  0  0
 23 15  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25 14  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040321

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-22-13-5-4-10-11(19)8-14(25-17(10)16(13)21)9-6-12(20)18(24-3)15(7-9)23-2/h4-8,20-21H,1-3H3

> <INCHI_KEY>
RHXKHTYRDAJUEZ-UHFFFAOYSA-N

> <FORMULA>
C18H16O7

> <MOLECULAR_WEIGHT>
344.3154

> <EXACT_MASS>
344.089602866

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.740822415201876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
1.8872406583333334

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.62237831025266

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.490460831791554

> <JCHEM_PKA_STRONGEST_BASIC>
-4.408907542674601

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
90.3226

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040321
     RDKit          3D
3',8-Dihydroxy-4',5',7-trimethoxyflavone
 41 43  0  0  0  0  0  0  0  0999 V2000
    4.8118   -1.6448   -1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -0.8737   -0.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   -0.3779    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -0.6454   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -0.1610    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -0.4008   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -1.1390   -1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -1.3742   -1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142   -2.0426   -3.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -0.8179   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818   -1.0044   -1.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327   -0.4635   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    0.2740    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    0.8316    0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0917    0.6424    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    0.4795    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    1.2174    1.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -0.0797   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    0.0906    0.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    0.5921    1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    0.8674    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    1.6183    3.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.3738    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    0.6351    1.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599    1.7520    1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152   -2.1346   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -1.0327   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259   -2.4219   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -1.2323   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -1.5732   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803   -1.6010   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362   -0.6187   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4163   -0.3959    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1849    0.8563   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7857    1.3142    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    1.6258    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    0.9915    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    1.7976    3.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    2.4731    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    2.2340    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857    1.3685    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 19  6  1  0
 18 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  7 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 20 37  1  0
 22 38  1  0
 25 39  1  0
 25 40  1  0
 25 41  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -0.770   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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    5   10                                                       
CONECT    5    4   13                                                       
CONECT    6    9   12                                                       
CONECT    7    9   15                                                       
CONECT    8   11   14                                                       
CONECT    9    6    7   14                                                  
CONECT   10    4   11   17                                                  
CONECT   11    8   10   19                                                  
CONECT   12    6   18   20                                                  
CONECT   13    5   16   22                                                  
CONECT   14    8    9   25                                                  
CONECT   15    7   18   23                                                  
CONECT   16   13   17   21                                                  
CONECT   17   10   16   25                                                  
CONECT   18   12   15   24                                                  
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   16                                                            
CONECT   22    1   13                                                       
CONECT   23    2   15                                                       
CONECT   24    3   18                                                       
CONECT   25   14   17                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0040321
HETATM    1  C1  UNL     1       4.812  -1.645  -1.530  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.856  -0.874  -0.367  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.706  -0.378   0.222  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.452  -0.645  -0.350  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.302  -0.161   0.221  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.039  -0.401  -0.322  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.259  -1.139  -1.460  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.527  -1.374  -1.986  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.714  -2.043  -3.015  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.581  -0.818  -1.294  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.882  -1.004  -1.750  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.933  -0.463  -1.081  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.690   0.274   0.059  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.779   0.832   0.749  1.00  0.00           O  
HETATM   15  C12 UNL     1      -7.092   0.642   0.286  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.414   0.480   0.541  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.154   1.217   1.685  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.333  -0.080  -0.151  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.104   0.091   0.271  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.439   0.592   1.370  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.682   0.867   1.953  1.00  0.00           C  
HETATM   22  O6  UNL     1       2.793   1.618   3.095  1.00  0.00           O  
HETATM   23  C17 UNL     1       3.827   0.374   1.367  1.00  0.00           C  
HETATM   24  O7  UNL     1       5.072   0.635   1.928  1.00  0.00           O  
HETATM   25  C18 UNL     1       5.860   1.752   1.598  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.815  -2.135  -1.679  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.595  -1.033  -2.443  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.026  -2.422  -1.410  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.377  -1.232  -1.242  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.561  -1.573  -2.001  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.980  -1.601  -2.660  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.936  -0.619  -1.450  1.00  0.00           H  
HETATM   33  H8  UNL     1      -7.416  -0.396   0.445  1.00  0.00           H  
HETATM   34  H9  UNL     1      -7.185   0.856  -0.797  1.00  0.00           H  
HETATM   35  H10 UNL     1      -7.786   1.314   0.807  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.930   1.626   2.193  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.548   0.991   1.849  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.703   1.798   3.488  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.289   2.473   0.959  1.00  0.00           H  
HETATM   40  H15 UNL     1       6.333   2.234   2.454  1.00  0.00           H  
HETATM   41  H16 UNL     1       6.686   1.369   0.940  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   29
CONECT    5    6   20   20
CONECT    6    7    7   19
CONECT    7    8   30
CONECT    8    9    9   10
CONECT   10   11   11   18
CONECT   11   12   31
CONECT   12   13   13   32
CONECT   13   14   16
CONECT   14   15
CONECT   15   33   34   35
CONECT   16   17   18   18
CONECT   17   36
CONECT   18   19
CONECT   20   21   37
CONECT   21   22   23   23
CONECT   22   38
CONECT   23   24
CONECT   24   25
CONECT   25   39   40   41
END

HMDB0040321
     RDKit          3D
3',8-Dihydroxy-4',5',7-trimethoxyflavone
 41 43  0  0  0  0  0  0  0  0999 V2000
    4.8118   -1.6448   -1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -0.8737   -0.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   -0.3779    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -0.6454   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -0.1610    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -0.4008   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -1.1390   -1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -1.3742   -1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142   -2.0426   -3.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -0.8179   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818   -1.0044   -1.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327   -0.4635   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    0.2740    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    0.8316    0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0917    0.6424    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    0.4795    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    1.2174    1.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -0.0797   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    0.0906    0.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    0.5921    1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    0.8674    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    1.6183    3.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.3738    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    0.6351    1.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599    1.7520    1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152   -2.1346   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -1.0327   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259   -2.4219   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -1.2323   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -1.5732   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803   -1.6010   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362   -0.6187   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4163   -0.3959    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1849    0.8563   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7857    1.3142    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    1.6258    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    0.9915    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    1.7976    3.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    2.4731    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    2.2340    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857    1.3685    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 19  6  1  0
 18 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  7 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 20 37  1  0
 22 38  1  0
 25 39  1  0
 25 40  1  0
 25 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8,3'-Dihydroxy-7,4',5'-trimethoxyflavone	HMDB

Chemical Formula

C₁₈H₁₆O₇

Average Molecular Weight

344.3154

Monoisotopic Molecular Weight

344.089602866

IUPAC Name

8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-4H-chromen-4-one

Traditional Name

8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxychromen-4-one

CAS Registry Number

133343-00-7

SMILES

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

InChI Identifier

InChI=1S/C18H16O7/c1-22-13-5-4-10-11(19)8-14(25-17(10)16(13)21)9-6-12(20)18(24-3)15(7-9)23-2/h4-8,20-21H,1-3H3

InChI Key

RHXKHTYRDAJUEZ-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

7-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
8-hydroxyflavonoid
3'-hydroxyflavonoid
Chromone
Benzopyran
O-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
1-benzopyran
Methoxybenzene
Anisole
Phenol ether
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110076 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040321)

Cellular substructure

Membrane (HMDB: HMDB0040321)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040321)

Source

Exogenous

Food

Food (HMDB: HMDB0040321)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040321)

Not Available

Nutrient (HMDB: HMDB0040321)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	225 - 227 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.049 g/L	ALOGPS
logP	2.92	ALOGPS
logP	1.89	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.49	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.32 m³·mol⁻¹	ChemAxon
Polarizability	34.74 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.352	31661259
DarkChem	[M-H]-	182.633	31661259
DeepCCS	[M+H]+	181.065	30932474
DeepCCS	[M-H]-	178.645	30932474
DeepCCS	[M-2H]-	212.999	30932474
DeepCCS	[M+Na]+	188.454	30932474
AllCCS	[M+H]+	179.7	32859911
AllCCS	[M+H-H2O]+	176.3	32859911
AllCCS	[M+NH4]+	182.8	32859911
AllCCS	[M+Na]+	183.7	32859911
AllCCS	[M-H]-	181.3	32859911
AllCCS	[M+Na-2H]-	180.8	32859911
AllCCS	[M+HCOO]-	180.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3',8-Dihydroxy-4',5',7-trimethoxyflavone	COC1=CC(=CC(O)=C1OC)C1=CC(=O)C2=C(O1)C(O)=C(OC)C=C2	5038.5	Standard polar	33892256
3',8-Dihydroxy-4',5',7-trimethoxyflavone	COC1=CC(=CC(O)=C1OC)C1=CC(=O)C2=C(O1)C(O)=C(OC)C=C2	3282.0	Standard non polar	33892256
3',8-Dihydroxy-4',5',7-trimethoxyflavone	COC1=CC(=CC(O)=C1OC)C1=CC(=O)C2=C(O1)C(O)=C(OC)C=C2	3381.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3',8-Dihydroxy-4',5',7-trimethoxyflavone,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=CC=C(OC)C(O)=C3O2)=CC(O[Si](C)(C)C)=C1OC	3315.1	Semi standard non polar	33892256
3',8-Dihydroxy-4',5',7-trimethoxyflavone,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=CC=C(OC)C(O[Si](C)(C)C)=C3O2)=CC(O)=C1OC	3278.2	Semi standard non polar	33892256
3',8-Dihydroxy-4',5',7-trimethoxyflavone,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=CC=C(OC)C(O[Si](C)(C)C)=C3O2)=CC(O[Si](C)(C)C)=C1OC	3169.0	Semi standard non polar	33892256
3',8-Dihydroxy-4',5',7-trimethoxyflavone,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=CC=C(OC)C(O)=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3565.6	Semi standard non polar	33892256
3',8-Dihydroxy-4',5',7-trimethoxyflavone,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3O2)=CC(O)=C1OC	3522.2	Semi standard non polar	33892256
3',8-Dihydroxy-4',5',7-trimethoxyflavone,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3662.5	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',8-Dihydroxy-4',5',7-trimethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-02di-0319000000-d3f490c750564bdedf45	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',8-Dihydroxy-4',5',7-trimethoxyflavone GC-MS (2 TMS) - 70eV, Positive	splash10-00di-1020900000-ff23707959698da10676	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',8-Dihydroxy-4',5',7-trimethoxyflavone 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',8-Dihydroxy-4',5',7-trimethoxyflavone 10V, Positive-QTOF	splash10-0002-0009000000-e7be1c6e6b64b2ce6cd6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dihydroxy-4',5',7-trimethoxyflavone 20V, Positive-QTOF	splash10-0002-1109000000-87855a8c9ffbc1ad49f0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dihydroxy-4',5',7-trimethoxyflavone 40V, Positive-QTOF	splash10-0kmu-0930000000-47bdfaea4c804b788f61	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dihydroxy-4',5',7-trimethoxyflavone 10V, Negative-QTOF	splash10-0006-0009000000-8392498cef82862d9b85	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dihydroxy-4',5',7-trimethoxyflavone 20V, Negative-QTOF	splash10-0006-0029000000-c6f6791a6c75f552b2e5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dihydroxy-4',5',7-trimethoxyflavone 40V, Negative-QTOF	splash10-05ot-0190000000-139aa793261b9b2f2288	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dihydroxy-4',5',7-trimethoxyflavone 10V, Negative-QTOF	splash10-0006-0009000000-72fbd0eb75bc9ea05c55	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dihydroxy-4',5',7-trimethoxyflavone 20V, Negative-QTOF	splash10-0f96-0009000000-eb8d3574738efa76220c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dihydroxy-4',5',7-trimethoxyflavone 10V, Positive-QTOF	splash10-0002-0009000000-5dc8eb0c39637af07086	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dihydroxy-4',5',7-trimethoxyflavone 20V, Positive-QTOF	splash10-0002-0009000000-5dc6fda56294b4fda1a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',8-Dihydroxy-4',5',7-trimethoxyflavone 40V, Positive-QTOF	splash10-0ugr-0369000000-4f75a64f5f052d5d2c93	2021-09-22	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

FDB020044

KNApSAcK ID

C00004077

Chemspider ID

23339933

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44257590

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3',8-Dihydroxy-4',5',7-trimethoxyflavone (HMDB0040321)

MOL for HMDB0040321 (3',8-Dihydroxy-4',5',7-trimethoxyflavone)

3D MOL for HMDB0040321 (3',8-Dihydroxy-4',5',7-trimethoxyflavone)

3D SDF for HMDB0040321 (3',8-Dihydroxy-4',5',7-trimethoxyflavone)

3D-SDF for HMDB0040321 (3',8-Dihydroxy-4',5',7-trimethoxyflavone)

PDB for HMDB0040321 (3',8-Dihydroxy-4',5',7-trimethoxyflavone)

3D PDB for HMDB0040321 (3',8-Dihydroxy-4',5',7-trimethoxyflavone)

SMILES for HMDB0040321 (3',8-Dihydroxy-4',5',7-trimethoxyflavone)

INCHI for HMDB0040321 (3',8-Dihydroxy-4',5',7-trimethoxyflavone)

Structure for HMDB0040321 (3',8-Dihydroxy-4',5',7-trimethoxyflavone)

3D Structure for HMDB0040321 (3',8-Dihydroxy-4',5',7-trimethoxyflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra