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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:11:34 UTC

Update Date

2022-03-07 02:55:57 UTC

HMDB ID

HMDB0038845

Secondary Accession Numbers

HMDB38845

Metabolite Identification

Common Name

7-Hydroxy-3',4',5,6-tetramethoxyflavone

Description

7-Hydroxy-3',4',5,6-tetramethoxyflavone belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, 7-hydroxy-3',4',5,6-tetramethoxyflavone is considered to be a flavonoid. 7-Hydroxy-3',4',5,6-tetramethoxyflavone has been detected, but not quantified in, citrus and mandarin orange (clementine, tangerine). This could make 7-hydroxy-3',4',5,6-tetramethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxy-3',4',5,6-tetramethoxyflavone.

Structure

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


  Mrv0541 02241214412D          

 26 28  0  0  0  0            999 V2000
   -0.3568    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0038845
     RDKit          3D
7-Hydroxy-3',4',5,6-tetramethoxyflavone
 44 46  0  0  0  0  0  0  0  0999 V2000
    7.0824    0.5981    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967    0.2235   -0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    0.2061    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    0.5852    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.5958    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    0.2078    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    0.1994    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272    0.5754    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    0.5505    1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445    0.8805    2.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914    0.1435    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781    0.1068    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    0.4832    1.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912    1.8667    1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -0.2965   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970   -0.3169   -0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2016   -1.5171    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265   -0.6622   -1.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470   -1.0685   -2.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.6399   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -0.2299   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -0.1875   -0.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   -0.1860   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -0.1794   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584   -0.5748   -2.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240   -0.9693   -3.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484    0.0564    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462    1.6916    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    0.2497    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087    0.9038    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    0.9097    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    0.8967    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849    2.1289    3.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    2.0134    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079    2.5225    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420   -1.6511    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2752   -1.5889   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7086   -2.4069   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -1.0996   -2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -0.9292   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -0.4864   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -1.3333   -4.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379   -0.1598   -3.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002   -1.8447   -2.9051 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  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  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
 22  7  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 23 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
M  END


  Mrv0541 02241214412D          

 26 28  0  0  0  0            999 V2000
   -0.3568    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038845

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-22-13-6-5-10(7-15(13)23-2)14-8-11(20)17-16(26-14)9-12(21)18(24-3)19(17)25-4/h5-9,21H,1-4H3

> <INCHI_KEY>
QZNYGJAJWILZLF-UHFFFAOYSA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.342

> <EXACT_MASS>
358.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96624412450102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.0331347143333334

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.70902191841812

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.091800780978549

> <JCHEM_PKA_STRONGEST_BASIC>
-4.289160846923533

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
94.8049

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-7-hydroxy-5,6-dimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038845
     RDKit          3D
7-Hydroxy-3',4',5,6-tetramethoxyflavone
 44 46  0  0  0  0  0  0  0  0999 V2000
    7.0824    0.5981    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967    0.2235   -0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    0.2061    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    0.5852    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.5958    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    0.2078    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    0.1994    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272    0.5754    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    0.5505    1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445    0.8805    2.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914    0.1435    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781    0.1068    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    0.4832    1.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912    1.8667    1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -0.2965   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970   -0.3169   -0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2016   -1.5171    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265   -0.6622   -1.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470   -1.0685   -2.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.6399   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -0.2299   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -0.1875   -0.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   -0.1860   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -0.1794   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584   -0.5748   -2.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240   -0.9693   -3.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484    0.0564    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462    1.6916    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    0.2497    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087    0.9038    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    0.9097    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    0.8967    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849    2.1289    3.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    2.0134    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079    2.5225    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420   -1.6511    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2752   -1.5889   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7086   -2.4069   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -1.0996   -2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -0.9292   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -0.4864   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -1.3333   -4.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379   -0.1598   -3.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002   -1.8447   -2.9051 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  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  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
 22  7  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 23 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.666   4.235   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.666   2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.666   1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.666   0.385   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.666  -0.385   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.001  -1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.335  -2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.667  -1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.667  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.335   0.385   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.002  -2.695   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.334  -1.925   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.002  -0.385   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.667   0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.335  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.001   1.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.335   2.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.667   1.925   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.002   2.695   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.334   1.925   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.335  -4.235   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.667  -5.005   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.335   4.235   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.667   5.005   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4   17                                                       
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11    6   10                                                       
CONECT   12    9   13                                                       
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17    5   16   18                                                  
CONECT   18    2   17   19                                                  
CONECT   19   18   20   25                                                  
CONECT   20   15   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    8   24                                                       
CONECT   24   23                                                            
CONECT   25   19   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0038845
HETATM    1  C1  UNL     1       7.082   0.598   0.991  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.197   0.224  -0.013  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.836   0.206   0.073  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.222   0.585   1.242  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.837   0.596   1.412  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.050   0.208   0.359  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.590   0.199   0.481  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.027   0.575   1.640  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.407   0.550   1.706  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.044   0.880   2.733  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.091   0.144   0.587  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.478   0.107   0.620  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.134   0.483   1.783  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.491   1.867   1.926  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.208  -0.297  -0.483  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.597  -0.317  -0.403  1.00  0.00           O  
HETATM   17  C13 UNL     1      -6.202  -1.517   0.043  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.527  -0.662  -1.618  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.247  -1.069  -2.731  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.143  -0.640  -1.693  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.433  -0.230  -0.568  1.00  0.00           C  
HETATM   22  O6  UNL     1      -0.130  -0.188  -0.575  1.00  0.00           O  
HETATM   23  C17 UNL     1       2.639  -0.186  -0.851  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.007  -0.179  -0.969  1.00  0.00           C  
HETATM   25  O7  UNL     1       4.558  -0.575  -2.179  1.00  0.00           O  
HETATM   26  C19 UNL     1       3.724  -0.969  -3.247  1.00  0.00           C  
HETATM   27  H1  UNL     1       8.048   0.056   0.805  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.246   1.692   1.075  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.745   0.250   1.990  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.809   0.904   2.113  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.428   0.910   2.370  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.482   0.897   2.526  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.485   2.129   3.019  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.514   2.013   1.560  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.808   2.523   1.361  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.142  -1.651   1.135  1.00  0.00           H  
HETATM   37  H11 UNL     1      -7.275  -1.589  -0.283  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.709  -2.407  -0.415  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.256  -1.100  -2.720  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.614  -0.929  -2.590  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.990  -0.486  -1.662  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.335  -1.333  -4.089  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.038  -0.160  -3.554  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.100  -1.845  -2.905  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    8   22
CONECT    8    9   32
CONECT    9   10   10   11
CONECT   11   12   12   21
CONECT   12   13   15
CONECT   13   14
CONECT   14   33   34   35
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   36   37   38
CONECT   18   19   20
CONECT   19   39
CONECT   20   21   21   40
CONECT   21   22
CONECT   23   24   24   41
CONECT   24   25
CONECT   25   26
CONECT   26   42   43   44
END

HMDB0038845
     RDKit          3D
7-Hydroxy-3',4',5,6-tetramethoxyflavone
 44 46  0  0  0  0  0  0  0  0999 V2000
    7.0824    0.5981    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967    0.2235   -0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    0.2061    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    0.5852    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.5958    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    0.2078    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    0.1994    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272    0.5754    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    0.5505    1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445    0.8805    2.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914    0.1435    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781    0.1068    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    0.4832    1.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912    1.8667    1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -0.2965   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970   -0.3169   -0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2016   -1.5171    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265   -0.6622   -1.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470   -1.0685   -2.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.6399   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -0.2299   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -0.1875   -0.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   -0.1860   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -0.1794   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584   -0.5748   -2.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240   -0.9693   -3.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484    0.0564    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462    1.6916    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    0.2497    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087    0.9038    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    0.9097    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    0.8967    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849    2.1289    3.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    2.0134    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079    2.5225    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420   -1.6511    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2752   -1.5889   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7086   -2.4069   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -1.0996   -2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -0.9292   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -0.4864   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -1.3333   -4.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379   -0.1598   -3.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002   -1.8447   -2.9051 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  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  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
 22  7  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 23 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Hydroxyluteolin 5,6,3',4'-tetramethyl ether	HMDB

Chemical Formula

C₁₉H₁₈O₇

Average Molecular Weight

358.342

Monoisotopic Molecular Weight

358.10525293

IUPAC Name

2-(3,4-dimethoxyphenyl)-7-hydroxy-5,6-dimethoxy-4H-chromen-4-one

Traditional Name

2-(3,4-dimethoxyphenyl)-7-hydroxy-5,6-dimethoxychromen-4-one

CAS Registry Number

40983-99-1

SMILES

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

InChI Identifier

InChI=1S/C19H18O7/c1-22-13-6-5-10(7-15(13)23-2)14-8-11(20)17-16(26-14)9-12(21)18(24-3)19(17)25-4/h5-9,21H,1-4H3

InChI Key

QZNYGJAJWILZLF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

6-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111242 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038845)
Cell membrane (HMDB: HMDB0038845)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038845)

Source

Exogenous

Exogenous (HMDB: HMDB0038845)

Food

Food (HMDB: HMDB0038845)

Fruit

Citrus

Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0038845)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038845)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	205 - 208 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	95.64 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	0.025 g/L	ALOGPS
logP	2.96	ALOGPS
logP	2.03	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.09	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.8 m³·mol⁻¹	ChemAxon
Polarizability	36.97 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]+	187.541	31661259
DarkChem	[M-H]-	189.358	31661259
DeepCCS	[M+H]+	182.186	30932474
DeepCCS	[M-H]-	179.828	30932474
DeepCCS	[M-2H]-	213.84	30932474
DeepCCS	[M+Na]+	189.068	30932474
AllCCS	[M+H]+	183.9	32859911
AllCCS	[M+H-H2O]+	180.6	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.7	32859911
AllCCS	[M-H]-	186.4	32859911
AllCCS	[M+Na-2H]-	186.1	32859911
AllCCS	[M+HCOO]-	185.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.71 minutes	32390414
Predicted by Siyang on May 30, 2022	12.842 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.18 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2365.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	252.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	177.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	164.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	529.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	577.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	150.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1104.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	479.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1434.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	371.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	421.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	320.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	312.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	39.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-3',4',5,6-tetramethoxyflavone	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2OC	4900.2	Standard polar	33892256
7-Hydroxy-3',4',5,6-tetramethoxyflavone	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2OC	3272.3	Standard non polar	33892256
7-Hydroxy-3',4',5,6-tetramethoxyflavone	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2OC	3311.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-3',4',5,6-tetramethoxyflavone,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C=C3O2)C=C1OC	3274.0	Semi standard non polar	33892256
7-Hydroxy-3',4',5,6-tetramethoxyflavone,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1OC	3505.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3',4',5,6-tetramethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-005c-0309000000-d750dd4aad15e0212858	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3',4',5,6-tetramethoxyflavone GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-3228900000-2790c871759f54b8241f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3',4',5,6-tetramethoxyflavone 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 - 7-Hydroxy-3',4',5,6-tetramethoxyflavone 10V, Positive-QTOF	splash10-0a4i-0009000000-d25774c9df119143e88a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6-tetramethoxyflavone 20V, Positive-QTOF	splash10-0a4i-0009000000-5723c5e9ee38e617f767	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6-tetramethoxyflavone 40V, Positive-QTOF	splash10-03fs-1549000000-bd6e465273aa0169cdd7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6-tetramethoxyflavone 10V, Negative-QTOF	splash10-0a4i-0009000000-daefe6a5641cca86168d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6-tetramethoxyflavone 20V, Negative-QTOF	splash10-0a4i-0029000000-13b01aa20d3ed01dae10	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6-tetramethoxyflavone 40V, Negative-QTOF	splash10-03y0-0193000000-6af972e2604473764868	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6-tetramethoxyflavone 10V, Negative-QTOF	splash10-0a4i-0009000000-d7008a1055b430d76d94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6-tetramethoxyflavone 20V, Negative-QTOF	splash10-0006-0009000000-1ac32878afd2dbc7093e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6-tetramethoxyflavone 40V, Negative-QTOF	splash10-0a4i-0309000000-9c22ac83b89350c3c499	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6-tetramethoxyflavone 10V, Positive-QTOF	splash10-0a4i-0009000000-441b3561c111f08be0d6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6-tetramethoxyflavone 20V, Positive-QTOF	splash10-0a4i-0009000000-106df41b5b5ad4ae2f53	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3',4',5,6-tetramethoxyflavone 40V, Positive-QTOF	splash10-014i-0109000000-8c44e4972eee7bf7e055	2021-09-23	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

FDB018280

KNApSAcK ID

C00003897

Chemspider ID

4590620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5491643

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1871941

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 7-Hydroxy-3',4',5,6-tetramethoxyflavone (HMDB0038845)

MOL for HMDB0038845 (7-Hydroxy-3',4',5,6-tetramethoxyflavone)

3D MOL for HMDB0038845 (7-Hydroxy-3',4',5,6-tetramethoxyflavone)

3D SDF for HMDB0038845 (7-Hydroxy-3',4',5,6-tetramethoxyflavone)

3D-SDF for HMDB0038845 (7-Hydroxy-3',4',5,6-tetramethoxyflavone)

PDB for HMDB0038845 (7-Hydroxy-3',4',5,6-tetramethoxyflavone)

3D PDB for HMDB0038845 (7-Hydroxy-3',4',5,6-tetramethoxyflavone)

SMILES for HMDB0038845 (7-Hydroxy-3',4',5,6-tetramethoxyflavone)

INCHI for HMDB0038845 (7-Hydroxy-3',4',5,6-tetramethoxyflavone)

Structure for HMDB0038845 (7-Hydroxy-3',4',5,6-tetramethoxyflavone)

3D Structure for HMDB0038845 (7-Hydroxy-3',4',5,6-tetramethoxyflavone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra