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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:18:07 UTC

Update Date

2022-03-07 02:56:42 UTC

HMDB ID

HMDB0040724

Secondary Accession Numbers

HMDB40724

Metabolite Identification

Common Name

4'-Hydroxy-5,6,7,8-tetramethoxyflavone

Description

4'-Hydroxy-5,6,7,8-tetramethoxyflavone belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, 4'-hydroxy-5,6,7,8-tetramethoxyflavone is considered to be a flavonoid. 4'-Hydroxy-5,6,7,8-tetramethoxyflavone has been detected, but not quantified in, citrus and mandarin orange (clementine, tangerine). This could make 4'-hydroxy-5,6,7,8-tetramethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4'-Hydroxy-5,6,7,8-tetramethoxyflavone.

Structure

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


  Mrv0541 05061312042D          

 26 28  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 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
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22  1  1  0  0  0  0
 22 15  1  0  0  0  0
 23  2  1  0  0  0  0
 23 17  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26 13  1  0  0  0  0
 26 16  1  0  0  0  0
M  END

HMDB0040724
     RDKit          3D
4'-Hydroxy-5,6,7,8-tetramethoxyflavone
 44 46  0  0  0  0  0  0  0  0999 V2000
   -3.3820    3.3716   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    2.2731    0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749    1.2217   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    0.1486   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    0.0704   -1.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -0.4296   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -0.8957   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -2.0088   -1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874   -3.0925   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -0.8738   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -1.9228   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -2.9089   -1.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797   -1.8488   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -0.7237   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -0.5649    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -1.5152   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219   -1.3508    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -0.2141    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598   -0.0583    1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    0.7638    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131    0.5738    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    0.2833    0.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    0.2225   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314    1.2826    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    2.4081    0.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    2.5005    2.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265    3.1340   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    3.8834   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344    4.1203    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7406   -1.3125   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0249    0.3724   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608   -0.5883    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -4.0811   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -3.1558    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -3.0347   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -2.6786   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -2.4312   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962   -2.1544   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    0.7625    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948    1.6481    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    1.3415    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    1.7041    2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    2.3002    2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    3.4583    2.6232 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
  4  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 23 10  1  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
M  END


  Mrv0541 05061312042D          

 26 28  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 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
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22  1  1  0  0  0  0
 22 15  1  0  0  0  0
 23  2  1  0  0  0  0
 23 17  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26 13  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040724

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C(OC)=C2C(=O)C=C(OC2=C1OC)C1=CC=C(O)C=C1

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

> <INCHI_KEY>
IECRXMSGDFIOEY-UHFFFAOYSA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.342

> <EXACT_MASS>
358.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.6513313803182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.0331347143333334

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.689156075121435

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.720817633414073

> <JCHEM_PKA_STRONGEST_BASIC>
-4.333097275080896

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
94.80489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040724
     RDKit          3D
4'-Hydroxy-5,6,7,8-tetramethoxyflavone
 44 46  0  0  0  0  0  0  0  0999 V2000
   -3.3820    3.3716   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    2.2731    0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749    1.2217   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    0.1486   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    0.0704   -1.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -0.4296   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -0.8957   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -2.0088   -1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874   -3.0925   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -0.8738   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -1.9228   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -2.9089   -1.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797   -1.8488   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -0.7237   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -0.5649    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -1.5152   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219   -1.3508    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -0.2141    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598   -0.0583    1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    0.7638    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131    0.5738    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    0.2833    0.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    0.2225   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314    1.2826    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    2.4081    0.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    2.5005    2.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265    3.1340   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    3.8834   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344    4.1203    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7406   -1.3125   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0249    0.3724   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608   -0.5883    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -4.0811   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -3.1558    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -3.0347   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -2.6786   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -2.4312   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962   -2.1544   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    0.7625    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948    1.6481    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    1.3415    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    1.7041    2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    2.3002    2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    3.4583    2.6232 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
  4  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 23 10  1  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   3.850   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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5    7   10                                                       
CONECT    6    8   10                                                       
CONECT    7    5   11                                                       
CONECT    8    6   11                                                       
CONECT    9   12   13                                                       
CONECT   10    5    6   13                                                  
CONECT   11    7    8   20                                                  
CONECT   12    9   14   21                                                  
CONECT   13    9   10   26                                                  
CONECT   14   12   15   16                                                  
CONECT   15   14   17   22                                                  
CONECT   16   14   18   26                                                  
CONECT   17   15   19   23                                                  
CONECT   18   16   19   24                                                  
CONECT   19   17   18   25                                                  
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22    1   15                                                       
CONECT   23    2   17                                                       
CONECT   24    3   18                                                       
CONECT   25    4   19                                                       
CONECT   26   13   16                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0040724
HETATM    1  C1  UNL     1      -3.382   3.372  -0.586  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.109   2.273   0.243  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.275   1.222  -0.103  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.861   0.149  -0.741  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.183   0.070  -1.042  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.229  -0.430  -0.276  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.035  -0.896  -1.086  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.528  -2.009  -1.725  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.987  -3.093  -0.937  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.670  -0.874  -0.805  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.138  -1.923  -1.157  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.359  -2.909  -1.736  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.480  -1.849  -0.856  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.945  -0.724  -0.216  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.353  -0.565   0.139  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.286  -1.515  -0.139  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.622  -1.351   0.205  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.042  -0.214   0.841  1.00  0.00           C  
HETATM   19  O5  UNL     1       7.360  -0.058   1.178  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.128   0.764   1.137  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.813   0.574   0.785  1.00  0.00           C  
HETATM   22  O6  UNL     1       1.144   0.283   0.116  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.116   0.222  -0.162  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.931   1.283   0.192  1.00  0.00           C  
HETATM   25  O7  UNL     1      -0.418   2.408   0.841  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.351   2.501   2.249  1.00  0.00           C  
HETATM   27  H1  UNL     1      -4.027   3.134  -1.439  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.482   3.883  -0.959  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.934   4.120   0.033  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.741  -1.313  -0.713  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.025   0.372  -0.242  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.961  -0.588   0.800  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.816  -4.081  -1.439  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.457  -3.156   0.035  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.068  -3.035  -0.692  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.153  -2.679  -1.127  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.039  -2.431  -0.634  1.00  0.00           H  
HETATM   38  H12 UNL     1       6.296  -2.154  -0.053  1.00  0.00           H  
HETATM   39  H13 UNL     1       7.688   0.762   1.642  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.495   1.648   1.640  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.090   1.341   1.016  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.022   1.704   2.651  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.665   2.300   2.628  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.769   3.458   2.623  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5    7
CONECT    5    6
CONECT    6   30   31   32
CONECT    7    8   10   10
CONECT    8    9
CONECT    9   33   34   35
CONECT   10   11   23
CONECT   11   12   12   13
CONECT   13   14   14   36
CONECT   14   15   22
CONECT   15   16   16   21
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   19   20
CONECT   19   39
CONECT   20   21   21   40
CONECT   21   41
CONECT   22   23
CONECT   23   24   24
CONECT   24   25
CONECT   25   26
CONECT   26   42   43   44
END

HMDB0040724
     RDKit          3D
4'-Hydroxy-5,6,7,8-tetramethoxyflavone
 44 46  0  0  0  0  0  0  0  0999 V2000
   -3.3820    3.3716   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    2.2731    0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749    1.2217   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    0.1486   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    0.0704   -1.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -0.4296   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -0.8957   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -2.0088   -1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874   -3.0925   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -0.8738   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -1.9228   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -2.9089   -1.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797   -1.8488   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -0.7237   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -0.5649    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -1.5152   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219   -1.3508    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -0.2141    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598   -0.0583    1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    0.7638    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131    0.5738    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    0.2833    0.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    0.2225   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314    1.2826    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    2.4081    0.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    2.5005    2.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265    3.1340   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    3.8834   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344    4.1203    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7406   -1.3125   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0249    0.3724   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608   -0.5883    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -4.0811   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -3.1558    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -3.0347   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -2.6786   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -2.4312   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962   -2.1544   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    0.7625    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948    1.6481    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    1.3415    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    1.7041    2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    2.3002    2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    3.4583    2.6232 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
  4  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 23 10  1  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 21 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
2-(4-Hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one	HMDB
4'-Hydroxy-5,6,7,8-tetramethoxyflavone	MeSH

Chemical Formula

C₁₉H₁₈O₇

Average Molecular Weight

358.342

Monoisotopic Molecular Weight

358.10525293

IUPAC Name

2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one

Traditional Name

2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxychromen-4-one

CAS Registry Number

36950-98-8

SMILES

COC1=C(OC)C(OC)=C2C(=O)C=C(OC2=C1OC)C1=CC=C(O)C=C1

InChI Identifier

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

InChI Key

IECRXMSGDFIOEY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111455 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040724)

Cellular substructure

Membrane (HMDB: HMDB0040724)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040724)

Source

Exogenous

Food

Food (HMDB: HMDB0040724)

Fruit

Citrus

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

Endogenous

Plant

Plant (HMDB: HMDB0040724)

Not Available

Nutrient (HMDB: HMDB0040724)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	196 - 198 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	121.4 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	0.028 g/L	ALOGPS
logP	2.96	ALOGPS
logP	2.03	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.72	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	36.65 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]+	185.272	31661259
DarkChem	[M-H]-	186.021	31661259
DeepCCS	[M+H]+	182.426	30932474
DeepCCS	[M-H]-	180.039	30932474
DeepCCS	[M-2H]-	214.359	30932474
DeepCCS	[M+Na]+	189.587	30932474
AllCCS	[M+H]+	183.3	32859911
AllCCS	[M+H-H2O]+	180.1	32859911
AllCCS	[M+NH4]+	186.3	32859911
AllCCS	[M+Na]+	187.2	32859911
AllCCS	[M-H]-	186.2	32859911
AllCCS	[M+Na-2H]-	185.9	32859911
AllCCS	[M+HCOO]-	185.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Hydroxy-5,6,7,8-tetramethoxyflavone	COC1=C(OC)C(OC)=C2C(=O)C=C(OC2=C1OC)C1=CC=C(O)C=C1	4645.1	Standard polar	33892256
4'-Hydroxy-5,6,7,8-tetramethoxyflavone	COC1=C(OC)C(OC)=C2C(=O)C=C(OC2=C1OC)C1=CC=C(O)C=C1	3189.8	Standard non polar	33892256
4'-Hydroxy-5,6,7,8-tetramethoxyflavone	COC1=C(OC)C(OC)=C2C(=O)C=C(OC2=C1OC)C1=CC=C(O)C=C1	3220.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Hydroxy-5,6,7,8-tetramethoxyflavone,1TMS,isomer #1	COC1=C(OC)C(OC)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC2=C1OC	3179.7	Semi standard non polar	33892256
4'-Hydroxy-5,6,7,8-tetramethoxyflavone,1TBDMS,isomer #1	COC1=C(OC)C(OC)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1OC	3399.4	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 - 4'-Hydroxy-5,6,7,8-tetramethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0329000000-af513b673a8b7dc217c7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy-5,6,7,8-tetramethoxyflavone GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-2208900000-39df29285e577d870fe3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy-5,6,7,8-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 - 4'-Hydroxy-5,6,7,8-tetramethoxyflavone 10V, Positive-QTOF	splash10-0a4i-0009000000-b382a675b856d7cb43d9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,6,7,8-tetramethoxyflavone 20V, Positive-QTOF	splash10-0a4i-0009000000-ebc568fa2a6e4e61db19	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,6,7,8-tetramethoxyflavone 40V, Positive-QTOF	splash10-03di-7749000000-e842e3894afb26a1d090	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,6,7,8-tetramethoxyflavone 10V, Negative-QTOF	splash10-0a4i-0009000000-22a32c12430bb6e76dc6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,6,7,8-tetramethoxyflavone 20V, Negative-QTOF	splash10-0a4i-0009000000-9239502b60ce34948039	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,6,7,8-tetramethoxyflavone 40V, Negative-QTOF	splash10-000i-9260000000-8d42de0b6f6e226920cb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,6,7,8-tetramethoxyflavone 10V, Positive-QTOF	splash10-0a4i-0009000000-9216d00d19e0b6ee7720	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,6,7,8-tetramethoxyflavone 20V, Positive-QTOF	splash10-0a4i-0009000000-e8d30684b099443b2b9d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,6,7,8-tetramethoxyflavone 40V, Positive-QTOF	splash10-014u-0249000000-470dae658d6a1855ad4b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,6,7,8-tetramethoxyflavone 10V, Negative-QTOF	splash10-0a4i-0009000000-c2a6e417d0c66429ddb2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-5,6,7,8-tetramethoxyflavone 20V, Negative-QTOF	splash10-0btc-0009000000-b2de430e9d3434150d38	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020532

KNApSAcK ID

C00013315

Chemspider ID

2279344

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3010100

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1885861

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 4'-Hydroxy-5,6,7,8-tetramethoxyflavone (HMDB0040724)

MOL for HMDB0040724 (4'-Hydroxy-5,6,7,8-tetramethoxyflavone)

3D MOL for HMDB0040724 (4'-Hydroxy-5,6,7,8-tetramethoxyflavone)

3D SDF for HMDB0040724 (4'-Hydroxy-5,6,7,8-tetramethoxyflavone)

3D-SDF for HMDB0040724 (4'-Hydroxy-5,6,7,8-tetramethoxyflavone)

PDB for HMDB0040724 (4'-Hydroxy-5,6,7,8-tetramethoxyflavone)

3D PDB for HMDB0040724 (4'-Hydroxy-5,6,7,8-tetramethoxyflavone)

SMILES for HMDB0040724 (4'-Hydroxy-5,6,7,8-tetramethoxyflavone)

INCHI for HMDB0040724 (4'-Hydroxy-5,6,7,8-tetramethoxyflavone)

Structure for HMDB0040724 (4'-Hydroxy-5,6,7,8-tetramethoxyflavone)

3D Structure for HMDB0040724 (4'-Hydroxy-5,6,7,8-tetramethoxyflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra