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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:52:31 UTC

Update Date

2022-03-07 02:56:34 UTC

HMDB ID

HMDB0040344

Secondary Accession Numbers

HMDB40344

Metabolite Identification

Common Name

3,5,6-Trihydroxy-3',4',7-trimethoxyflavone

Description

3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 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. Thus, 3,5,6-trihydroxy-3',4',7-trimethoxyflavone is considered to be a flavonoid. 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone has been detected, but not quantified in, citrus. This could make 3,5,6-trihydroxy-3',4',7-trimethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone.

Structure

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


  Mrv0541 05061311462D          

 26 28  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    0.0000    0.0000    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
    4.2868    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
    0.7145   -0.4125    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
    0.7145   -1.2375    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23  1  1  0  0  0  0
 23  9  1  0  0  0  0
 24  2  1  0  0  0  0
 24 10  1  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0040344
     RDKit          3D
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone
 42 44  0  0  0  0  0  0  0  0999 V2000
    6.4466   -1.2475   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812   -0.2926   -1.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777   -0.4111   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -1.4771   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -1.6464    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -0.7504   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.8352    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    0.1153   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492    0.1074    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    1.1084   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505    1.1251    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284    2.1181   -0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253    3.1603   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    0.1097    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693    0.1230    1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253   -0.8845    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -1.9410    2.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -0.8839    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   -1.8738    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -2.8049    2.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -1.8469    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862   -2.8835    1.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.3241   -0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    0.5023   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    1.5776   -2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863    2.5931   -2.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346   -0.9012   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4820   -1.3604   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575   -2.1989   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -2.2148   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -2.5084    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483    1.9151   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3534    3.8518   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    2.8036   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665    3.7812   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4651   -0.5328    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840   -1.9729    2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131   -3.6050    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    1.0363   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878    3.5489   -2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    2.3748   -3.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    2.7973   -1.9041 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
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 21  7  2  0
 18  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 17 37  1  0
 22 38  1  0
 23 39  1  0
 26 40  1  0
 26 41  1  0
 26 42  1  0
M  END


  Mrv0541 05061311462D          

 26 28  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    0.0000    0.0000    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
    4.2868    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
    0.7145   -0.4125    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
    0.7145   -1.2375    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23  1  1  0  0  0  0
 23  9  1  0  0  0  0
 24  2  1  0  0  0  0
 24 10  1  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040344

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c1-23-9-5-4-8(6-10(9)24-2)18-17(22)16(21)13-11(26-18)7-12(25-3)14(19)15(13)20/h4-7,19-20,22H,1-3H3

> <INCHI_KEY>
CZPFBNZMODZHIK-UHFFFAOYSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.3148

> <EXACT_MASS>
360.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.67037316915865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.290416310333333

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.338125197410053

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.300031718233267

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9531425656588146

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
92.28999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040344
     RDKit          3D
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone
 42 44  0  0  0  0  0  0  0  0999 V2000
    6.4466   -1.2475   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812   -0.2926   -1.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777   -0.4111   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -1.4771   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -1.6464    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -0.7504   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.8352    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    0.1153   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492    0.1074    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    1.1084   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505    1.1251    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284    2.1181   -0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253    3.1603   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    0.1097    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693    0.1230    1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253   -0.8845    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -1.9410    2.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -0.8839    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   -1.8738    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -2.8049    2.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -1.8469    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862   -2.8835    1.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.3241   -0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    0.5023   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    1.5776   -2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863    2.5931   -2.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346   -0.9012   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4820   -1.3604   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575   -2.1989   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -2.2148   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -2.5084    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483    1.9151   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3534    3.8518   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    2.8036   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665    3.7812   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4651   -0.5328    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840   -1.9729    2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131   -3.6050    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    1.0363   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878    3.5489   -2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    2.3748   -3.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    2.7973   -1.9041 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
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 21  7  2  0
 18  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 17 37  1  0
 22 38  1  0
 23 39  1  0
 26 40  1  0
 26 41  1  0
 26 42  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       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   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  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    8   10                                                       
CONECT    7   11   12                                                       
CONECT    8    4    6   18                                                  
CONECT    9    5   10   23                                                  
CONECT   10    6    9   24                                                  
CONECT   11    7   13   26                                                  
CONECT   12    7   14   25                                                  
CONECT   13   11   15   16                                                  
CONECT   14   12   15   19                                                  
CONECT   15   13   14   20                                                  
CONECT   16   13   17   21                                                  
CONECT   17   16   18   22                                                  
CONECT   18    8   17   26                                                  
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23    1    9                                                       
CONECT   24    2   10                                                       
CONECT   25    3   12                                                       
CONECT   26   11   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0040344
HETATM    1  C1  UNL     1       6.447  -1.247  -1.209  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.481  -0.293  -1.548  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.178  -0.411  -1.092  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.828  -1.477  -0.298  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.510  -1.646   0.195  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.535  -0.750  -0.103  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.150  -0.835   0.355  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.700   0.115  -0.014  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.949   0.107   0.354  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.830   1.108  -0.039  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.150   1.125   0.334  1.00  0.00           C  
HETATM   12  O3  UNL     1      -5.028   2.118  -0.055  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.525   3.160  -0.878  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.659   0.110   1.141  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.969   0.123   1.513  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.825  -0.885   1.544  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.223  -1.941   2.345  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.477  -0.884   1.151  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.627  -1.874   1.546  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.079  -2.805   2.282  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.306  -1.847   1.145  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.486  -2.883   1.587  1.00  0.00           O  
HETATM   23  C16 UNL     1       1.919   0.324  -0.912  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.193   0.502  -1.398  1.00  0.00           C  
HETATM   25  O8  UNL     1       3.542   1.578  -2.197  1.00  0.00           O  
HETATM   26  C18 UNL     1       2.686   2.593  -2.608  1.00  0.00           C  
HETATM   27  H1  UNL     1       7.435  -0.901  -1.560  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.482  -1.360  -0.106  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.157  -2.199  -1.718  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.575  -2.215  -0.036  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.330  -2.508   0.807  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.448   1.915  -0.674  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.353   3.852  -1.189  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.950   2.804  -1.733  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.866   3.781  -0.215  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.465  -0.533   2.083  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.184  -1.973   2.645  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.113  -3.605   2.164  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.145   1.036  -1.149  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.288   3.549  -2.608  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.291   2.375  -3.617  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.846   2.797  -1.904  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   23
CONECT    7    8   21   21
CONECT    8    9
CONECT    9   10   10   18
CONECT   10   11   32
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   33   34   35
CONECT   14   15   16
CONECT   15   36
CONECT   16   17   18   18
CONECT   17   37
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   38
CONECT   23   24   24   39
CONECT   24   25
CONECT   25   26
CONECT   26   40   41   42
END

HMDB0040344
     RDKit          3D
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone
 42 44  0  0  0  0  0  0  0  0999 V2000
    6.4466   -1.2475   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812   -0.2926   -1.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777   -0.4111   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -1.4771   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -1.6464    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -0.7504   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.8352    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    0.1153   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492    0.1074    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    1.1084   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505    1.1251    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284    2.1181   -0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253    3.1603   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    0.1097    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693    0.1230    1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253   -0.8845    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -1.9410    2.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -0.8839    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   -1.8738    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -2.8049    2.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -1.8469    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862   -2.8835    1.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.3241   -0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    0.5023   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    1.5776   -2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863    2.5931   -2.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346   -0.9012   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4820   -1.3604   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575   -2.1989   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -2.2148   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -2.5084    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483    1.9151   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3534    3.8518   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    2.8036   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665    3.7812   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4651   -0.5328    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840   -1.9729    2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131   -3.6050    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    1.0363   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878    3.5489   -2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    2.3748   -3.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    2.7973   -1.9041 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
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 21  7  2  0
 18  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 17 37  1  0
 22 38  1  0
 23 39  1  0
 26 40  1  0
 26 41  1  0
 26 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5,6-Trihydroxy-3',4',7'-trimethoxyflavone	HMDB, MeSH
Quercetagetin 7,3',4'-trimethyl ether	HMDB
Thtmof	HMDB
3',5,6-TH-TMF	MeSH, HMDB
3',5,6-Trihydroxy-3,4',7-trimethoxyflavone	MeSH, HMDB

Chemical Formula

C₁₈H₁₆O₈

Average Molecular Weight

360.3148

Monoisotopic Molecular Weight

360.084517488

IUPAC Name

2-(3,4-dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxy-4H-chromen-4-one

Traditional Name

2-(3,4-dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxychromen-4-one

CAS Registry Number

99499-83-9

SMILES

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

InChI Identifier

InChI=1S/C18H16O8/c1-23-9-5-4-8(6-10(9)24-2)18-17(22)16(21)13-11(26-18)7-12(25-3)14(19)15(13)20/h4-7,19-20,22H,1-3H3

InChI Key

CZPFBNZMODZHIK-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113005 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040344)
Cytoplasm (HMDB: HMDB0040344)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040344)

Source

Exogenous

Food

Food (HMDB: HMDB0040344)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0040344)

Not Available

Nutrient (HMDB: HMDB0040344)

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	125.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.077 g/L	ALOGPS
logP	2.25	ALOGPS
logP	2.29	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.29 m³·mol⁻¹	ChemAxon
Polarizability	35.67 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
DeepCCS	[M+H]+	183.404	30932474
DeepCCS	[M-H]-	181.046	30932474
DeepCCS	[M-2H]-	215.03	30932474
DeepCCS	[M+Na]+	190.158	30932474
AllCCS	[M+H]+	182.9	32859911
AllCCS	[M+H-H2O]+	179.6	32859911
AllCCS	[M+NH4]+	185.9	32859911
AllCCS	[M+Na]+	186.7	32859911
AllCCS	[M-H]-	183.6	32859911
AllCCS	[M+Na-2H]-	183.1	32859911
AllCCS	[M+HCOO]-	182.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone	COC1=C(O)C(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OC)=C(OC)C=C1	5037.6	Standard polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone	COC1=C(O)C(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OC)=C(OC)C=C1	3437.8	Standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone	COC1=C(O)C(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OC)=C(OC)C=C1	3496.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone,1TMS,isomer #1	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	3412.2	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone,1TMS,isomer #2	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	3385.7	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone,1TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	3349.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone,2TMS,isomer #1	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	3268.5	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone,2TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	3244.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone,2TMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	3249.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone,3TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	3161.2	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone,1TBDMS,isomer #1	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	3637.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone,1TBDMS,isomer #2	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	3638.5	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone,1TBDMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	3594.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone,2TBDMS,isomer #1	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	3757.7	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone,2TBDMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	3744.8	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone,2TBDMS,isomer #3	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	3745.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone,3TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	3853.5	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 - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-0409000000-2aeade731395861214c0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone GC-MS (3 TMS) - 70eV, Positive	splash10-0ik9-2032090000-70fa078c9c6de1e2eeba	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',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 - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 10V, Positive-QTOF	splash10-03di-0009000000-c163d5c7ff68fa7df4e5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 20V, Positive-QTOF	splash10-03di-0109000000-17b8d4cdd86eef3b7487	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 40V, Positive-QTOF	splash10-0fza-2943000000-38832f3c754f2c6eb4c2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 10V, Negative-QTOF	splash10-0a4i-0009000000-a324001104244a7dab34	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 20V, Negative-QTOF	splash10-0a4l-0119000000-1b66c71d55b7a4a27602	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 40V, Negative-QTOF	splash10-01w0-2494000000-23c6ad2c0dc49066a239	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 10V, Positive-QTOF	splash10-03di-0009000000-ef0e36da9abfe27aa076	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 20V, Positive-QTOF	splash10-03di-0009000000-3a7080e18a7609ec9fe7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 40V, Positive-QTOF	splash10-02ai-2904000000-285f1d4e1c30a7a028d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 10V, Negative-QTOF	splash10-0a4i-0009000000-2a67be2cdf836654ba92	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 20V, Negative-QTOF	splash10-0a4i-0339000000-f26a0e1f330eeb7e8d45	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 40V, Negative-QTOF	splash10-067r-1921000000-f2a339462b1b18ae9bb5	2021-09-22	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

FDB020069

KNApSAcK ID

C00004700

Chemspider ID

4479671

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5322091

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1882761

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 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone (HMDB0040344)

MOL for HMDB0040344 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone)

3D MOL for HMDB0040344 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone)

3D SDF for HMDB0040344 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone)

3D-SDF for HMDB0040344 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone)

PDB for HMDB0040344 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone)

3D PDB for HMDB0040344 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone)

SMILES for HMDB0040344 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone)

INCHI for HMDB0040344 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone)

Structure for HMDB0040344 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone)

3D Structure for HMDB0040344 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra