Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:04 UTC

Update Date

2022-03-07 02:52:12 UTC

HMDB ID

HMDB0029545

Secondary Accession Numbers

HMDB29545

Metabolite Identification

Common Name

3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone

Description

3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone 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, 3'-hydroxy-4',5,6,7,8-pentamethoxyflavone is considered to be a flavonoid. 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone has been detected, but not quantified in, citrus and mandarin orange (clementine, tangerine). This could make 3'-hydroxy-4',5,6,7,8-pentamethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone.

Structure

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


  Mrv0541 02241214332D          

 28 30  0  0  0  0            999 V2000
   -3.9298   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0029545
     RDKit          3D
3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone
 48 50  0  0  0  0  0  0  0  0999 V2000
    7.8285    0.0461   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7671    0.7339   -0.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    0.3893   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -0.7070   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -0.9888   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512   -0.2121   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -0.5233   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -1.5975   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -1.8621   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -2.8521   -1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -1.0106   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -1.2227   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -2.3175   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573   -3.5905   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934   -0.3318    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -0.5585    0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -1.3315    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1225    0.7314    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    1.6378    1.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633    2.8030    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    0.9459    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    2.0256    1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    3.2794    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    0.0595    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    0.2662    0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.8931    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.1976    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    2.3139    0.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707   -0.7030   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348   -0.5210   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347    0.8013   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -1.3566   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933   -1.8677   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -2.2780   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -4.4186   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356   -3.7368    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5886   -3.7131   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -2.0948    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3901   -0.7301    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -1.9057    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838    2.9810   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    3.6806    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619    2.8466    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    3.5631    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    3.1934   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    4.0202    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    1.5120    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843    2.5109    0.9995 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
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 25  7  1  0
 24 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  8 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 26 47  1  0
 28 48  1  0
M  END


  Mrv0541 02241214332D          

 28 30  0  0  0  0            999 V2000
   -3.9298   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029545

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c1-23-13-7-6-10(8-11(13)21)14-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-14/h6-9,21H,1-5H3

> <INCHI_KEY>
XFYYZBJXMSDKCV-UHFFFAOYSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.368

> <EXACT_MASS>
388.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.6812984996958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-hydroxy-4-methoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
1.8754634486666661

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.390103400537651

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.547334503766363

> <JCHEM_PKA_STRONGEST_BASIC>
-4.228685427165742

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
101.26809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-hydroxy-4-methoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029545
     RDKit          3D
3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone
 48 50  0  0  0  0  0  0  0  0999 V2000
    7.8285    0.0461   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7671    0.7339   -0.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    0.3893   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -0.7070   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -0.9888   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512   -0.2121   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -0.5233   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -1.5975   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -1.8621   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -2.8521   -1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -1.0106   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -1.2227   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -2.3175   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573   -3.5905   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934   -0.3318    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -0.5585    0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -1.3315    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1225    0.7314    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    1.6378    1.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633    2.8030    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    0.9459    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    2.0256    1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    3.2794    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    0.0595    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    0.2662    0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.8931    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.1976    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    2.3139    0.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707   -0.7030   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348   -0.5210   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347    0.8013   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -1.3566   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933   -1.8677   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -2.2780   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -4.4186   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356   -3.7368    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5886   -3.7131   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -2.0948    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3901   -0.7301    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -1.9057    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838    2.9810   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    3.6806    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619    2.8466    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    3.5631    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    3.1934   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    4.0202    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    1.5120    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843    2.5109    0.9995 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
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 25  7  1  0
 24 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  8 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 26 47  1  0
 28 48  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  C   UNK     0      -7.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.001  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.669  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.669  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.334   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.002  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.002  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.334  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.334  -4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.667   3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.667   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.667  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.999   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.999   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.334   3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.666   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.336   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.001   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.666   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.666   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.334  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.666  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.001  -0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.336   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13    6   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   11   15   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   20   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22   24   27                                                  
CONECT   24   15   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   23   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0029545
HETATM    1  C1  UNL     1       7.828   0.046  -0.844  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.767   0.734  -0.274  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.420   0.389  -0.363  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.954  -0.707  -1.044  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.597  -0.989  -1.090  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.651  -0.212  -0.474  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.233  -0.523  -0.536  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.703  -1.598  -1.205  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.654  -1.862  -1.242  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.129  -2.852  -1.859  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.509  -1.011  -0.579  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.883  -1.223  -0.580  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.370  -2.318  -1.266  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.557  -3.591  -0.720  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.693  -0.332   0.104  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.045  -0.558   0.092  1.00  0.00           O  
HETATM   17  C13 UNL     1      -5.738  -1.331   1.037  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.122   0.731   0.761  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.910   1.638   1.452  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.463   2.803   0.911  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.750   0.946   0.763  1.00  0.00           C  
HETATM   22  O6  UNL     1      -1.193   2.026   1.432  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.983   3.279   0.836  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.925   0.059   0.080  1.00  0.00           C  
HETATM   25  O7  UNL     1       0.360   0.266   0.086  1.00  0.00           O  
HETATM   26  C19 UNL     1       3.125   0.893   0.212  1.00  0.00           C  
HETATM   27  C20 UNL     1       4.467   1.198   0.275  1.00  0.00           C  
HETATM   28  O8  UNL     1       4.901   2.314   0.973  1.00  0.00           O  
HETATM   29  H1  UNL     1       7.571  -0.703  -1.613  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.435  -0.521  -0.077  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.535   0.801  -1.304  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.672  -1.357  -1.550  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.293  -1.868  -1.643  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.346  -2.278  -1.729  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.421  -4.419  -1.428  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.836  -3.737   0.101  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.589  -3.713  -0.296  1.00  0.00           H  
HETATM   38  H10 UNL     1      -6.323  -2.095   0.463  1.00  0.00           H  
HETATM   39  H11 UNL     1      -6.390  -0.730   1.691  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.063  -1.906   1.708  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.184   2.981  -0.129  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.095   3.681   1.512  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.562   2.847   0.978  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.068   3.563   1.013  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.157   3.193  -0.275  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.643   4.020   1.286  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.375   1.512   0.702  1.00  0.00           H  
HETATM   48  H20 UNL     1       5.884   2.511   1.000  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   26
CONECT    7    8    8   25
CONECT    8    9   34
CONECT    9   10   10   11
CONECT   11   12   12   24
CONECT   12   13   15
CONECT   13   14
CONECT   14   35   36   37
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   38   39   40
CONECT   18   19   21
CONECT   19   20
CONECT   20   41   42   43
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   44   45   46
CONECT   24   25
CONECT   26   27   27   47
CONECT   27   28
CONECT   28   48
END

HMDB0029545
     RDKit          3D
3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone
 48 50  0  0  0  0  0  0  0  0999 V2000
    7.8285    0.0461   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7671    0.7339   -0.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    0.3893   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -0.7070   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -0.9888   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512   -0.2121   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -0.5233   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -1.5975   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -1.8621   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -2.8521   -1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -1.0106   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -1.2227   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -2.3175   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573   -3.5905   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934   -0.3318    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -0.5585    0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -1.3315    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1225    0.7314    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    1.6378    1.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633    2.8030    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    0.9459    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    2.0256    1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    3.2794    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    0.0595    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    0.2662    0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.8931    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.1976    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    2.3139    0.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707   -0.7030   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348   -0.5210   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347    0.8013   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -1.3566   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933   -1.8677   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -2.2780   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -4.4186   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356   -3.7368    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5886   -3.7131   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -2.0948    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3901   -0.7301    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -1.9057    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838    2.9810   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    3.6806    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619    2.8466    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    3.5631    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    3.1934   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    4.0202    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    1.5120    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843    2.5109    0.9995 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
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 25  7  1  0
 24 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  8 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 26 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-Demethylnobiletin	ChEMBL, HMDB
3'-Hydroxy-5,6,7,8,4'-pentamethoxyflavone	HMDB

Chemical Formula

C₂₀H₂₀O₈

Average Molecular Weight

388.368

Monoisotopic Molecular Weight

388.115817616

IUPAC Name

2-(3-hydroxy-4-methoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one

Traditional Name

2-(3-hydroxy-4-methoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one

CAS Registry Number

112448-39-2

SMILES

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

InChI Identifier

InChI=1S/C20H20O8/c1-23-13-7-6-10(8-11(13)21)14-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-14/h6-9,21H,1-5H3

InChI Key

XFYYZBJXMSDKCV-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111478 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029545)

Membrane (HMDB: HMDB0029545)
Cell membrane (HMDB: HMDB0029545)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029545)

Source

Endogenous

Endogenous (HMDB: HMDB0029545)

Plant

Plant (HMDB: HMDB0029545)

Exogenous

Food

Food (HMDB: HMDB0029545)

Fruit

Citrus

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	139 - 140 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	29.52 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	0.039 g/L	ALOGPS
logP	2.84	ALOGPS
logP	1.88	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.55	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.27 m³·mol⁻¹	ChemAxon
Polarizability	39.68 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.38	31661259
DarkChem	[M-H]-	192.996	31661259
DeepCCS	[M+H]+	184.404	30932474
DeepCCS	[M-H]-	182.046	30932474
DeepCCS	[M-2H]-	215.796	30932474
DeepCCS	[M+Na]+	190.998	30932474
AllCCS	[M+H]+	190.6	32859911
AllCCS	[M+H-H2O]+	187.7	32859911
AllCCS	[M+NH4]+	193.4	32859911
AllCCS	[M+Na]+	194.2	32859911
AllCCS	[M-H]-	194.1	32859911
AllCCS	[M+Na-2H]-	194.1	32859911
AllCCS	[M+HCOO]-	194.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone	COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC	5020.6	Standard polar	33892256
3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone	COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC	3342.0	Standard non polar	33892256
3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone	COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC	3315.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1O[Si](C)(C)C	3277.0	Semi standard non polar	33892256
3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	3482.6	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'-Hydroxy-4',5,6,7,8-pentamethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi0-0109000000-52d1ad862e85b8b16d7c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone GC-MS (1 TMS) - 70eV, Positive	splash10-0002-1013900000-6e53d34391614f48d49c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone 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'-Hydroxy-4',5,6,7,8-pentamethoxyflavone 10V, Negative-QTOF	splash10-000i-0009000000-07ea1466af753fcc9c19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone 20V, Negative-QTOF	splash10-000i-0009000000-0e0de0c3783fb221044d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone 40V, Negative-QTOF	splash10-059f-0049000000-b28359ff34e2bbc5f914	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone 10V, Negative-QTOF	splash10-000i-0009000000-2acd9d3ff7494eb530ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone 20V, Negative-QTOF	splash10-007c-0009000000-cae272e33c4422eba562	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone 10V, Positive-QTOF	splash10-000i-0009000000-d465ec0e71a716a50768	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone 20V, Positive-QTOF	splash10-000i-0009000000-0964af7d5aeba28aab91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone 40V, Positive-QTOF	splash10-006x-4449000000-8434411cb9295a243ab2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone 10V, Positive-QTOF	splash10-000i-0009000000-ede85f82b500aeed4a15	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone 20V, Positive-QTOF	splash10-000i-0009000000-58f827296f0b35ad1cee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone 40V, Positive-QTOF	splash10-00r2-0109000000-0301e1b15b943ca9e717	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

FDB000690

KNApSAcK ID

C00003935

Chemspider ID

159521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

183466

PDB ID

Not Available

ChEBI ID

479535

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1810361

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'-Hydroxy-4',5,6,7,8-pentamethoxyflavone (HMDB0029545)

MOL for HMDB0029545 (3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone)

3D MOL for HMDB0029545 (3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone)

3D SDF for HMDB0029545 (3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone)

3D-SDF for HMDB0029545 (3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone)

PDB for HMDB0029545 (3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone)

3D PDB for HMDB0029545 (3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone)

SMILES for HMDB0029545 (3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone)

INCHI for HMDB0029545 (3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone)

Structure for HMDB0029545 (3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone)

3D Structure for HMDB0029545 (3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra