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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:40:37 UTC

Update Date

2021-09-26 23:13:07 UTC

HMDB ID

HMDB0257020

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin pentamethyl ether

Description

Quercetin pentamethyl ether belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, quercetin pentamethyl ether is considered to be a flavonoid. Based on a literature review very few articles have been published on Quercetin pentamethyl ether. This compound has been identified in human blood as reported by (PMID: 31557052 ). Quercetin pentamethyl ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Quercetin pentamethyl ether is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004171515352D          

 27 29  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.4289   -0.0000    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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   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
   -0.0000    2.4750    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 18 27  1  0  0  0  0
M  END

HMDB0257020
     RDKit          3D
Quercetin pentamethyl ether
 47 49  0  0  0  0  0  0  0  0999 V2000
   -5.7079    0.6898   -3.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242    0.9394   -3.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249    0.3060   -2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -0.5501   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   -1.1735   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008   -1.9784    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9688   -2.7601    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -0.8900   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743   -1.4651    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -2.2515    1.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -1.1764    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -1.8056    2.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -1.1213    3.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -0.3195    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    0.0461    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560   -0.5057    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -0.0837    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    0.9388    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009    1.3718    0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8539    0.7821    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    1.5074   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    2.5475   -1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    3.1965   -2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    1.0967   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    0.2109   -0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -0.0377   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    0.5717   -1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8174   -0.4085   -3.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2274    0.8676   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813    1.2659   -4.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407   -0.7304   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3252   -3.6641    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285   -2.3059    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851   -3.1644    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -1.2887    3.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5554    4.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -0.0393    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -1.3297    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876   -0.5731    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123   -0.3240    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999    1.0343    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    1.1436    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    4.1884   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    3.3932   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    2.6072   -3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    1.5496   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    1.2477   -2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 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
 14 25  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 26  8  1  0
 24 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
M  END

  Mrv1533004171515352D          

 27 29  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.4289   -0.0000    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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   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
   -0.0000    2.4750    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257020

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-22-12-9-15(25-4)17-16(10-12)27-19(20(26-5)18(17)21)11-6-7-13(23-2)14(8-11)24-3/h6-10H,1-5H3

> <INCHI_KEY>
ALGDHWVALRSLBT-UHFFFAOYSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.373

> <EXACT_MASS>
372.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.79630162852019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.202703077333333

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.18930041475072

> <JCHEM_POLAR_SURFACE_AREA>
72.45

> <JCHEM_REFRACTIVITY>
99.54260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercetin pentamethyl ether

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257020
     RDKit          3D
Quercetin pentamethyl ether
 47 49  0  0  0  0  0  0  0  0999 V2000
   -5.7079    0.6898   -3.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242    0.9394   -3.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249    0.3060   -2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -0.5501   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   -1.1735   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008   -1.9784    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9688   -2.7601    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -0.8900   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743   -1.4651    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -2.2515    1.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -1.1764    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -1.8056    2.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -1.1213    3.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -0.3195    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    0.0461    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560   -0.5057    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -0.0837    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    0.9388    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009    1.3718    0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8539    0.7821    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    1.5074   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    2.5475   -1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    3.1965   -2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    1.0967   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    0.2109   -0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -0.0377   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    0.5717   -1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8174   -0.4085   -3.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2274    0.8676   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813    1.2659   -4.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407   -0.7304   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3252   -3.6641    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285   -2.3059    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851   -3.1644    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -1.2887    3.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5554    4.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -0.0393    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -1.3297    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876   -0.5731    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123   -0.3240    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999    1.0343    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    1.1436    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    4.1884   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    3.3932   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    2.6072   -3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    1.5496   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    1.2477   -2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 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
 14 25  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 26  8  1  0
 24 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12    6   16                                                  
CONECT   16   15    3   17                                                  
CONECT   17   16                                                            
CONECT   18    4   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0257020
HETATM    1  C1  UNL     1      -5.708   0.690  -3.278  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.324   0.939  -3.102  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.625   0.306  -2.051  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.292  -0.550  -1.210  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.589  -1.173  -0.170  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.201  -1.978   0.624  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.969  -2.760   1.333  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.212  -0.890  -0.031  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.474  -1.465   0.971  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.984  -2.252   1.783  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.091  -1.176   1.113  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.566  -1.806   2.160  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.479  -1.121   3.429  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.478  -0.320   0.229  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.898   0.046   0.278  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.856  -0.506   1.072  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.197  -0.084   1.091  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.566   0.939   0.265  1.00  0.00           C  
HETATM   19  O5  UNL     1       5.901   1.372   0.273  1.00  0.00           O  
HETATM   20  C15 UNL     1       6.854   0.782   1.106  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.624   1.507  -0.542  1.00  0.00           C  
HETATM   22  O6  UNL     1       4.051   2.548  -1.367  1.00  0.00           O  
HETATM   23  C17 UNL     1       3.153   3.196  -2.216  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.322   1.097  -0.559  1.00  0.00           C  
HETATM   25  O7  UNL     1      -0.280   0.211  -0.721  1.00  0.00           O  
HETATM   26  C19 UNL     1      -1.545  -0.038  -0.866  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.279   0.572  -1.902  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.817  -0.408  -3.531  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.227   0.868  -2.337  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.081   1.266  -4.158  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.341  -0.730  -1.366  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.325  -3.664   0.744  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.928  -2.306   1.762  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.485  -3.164   2.283  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.564  -1.289   3.776  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.212  -1.555   4.148  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.632  -0.039   3.254  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.609  -1.330   1.710  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.888  -0.573   1.757  1.00  0.00           H  
HETATM   40  H13 UNL     1       6.812  -0.324   1.153  1.00  0.00           H  
HETATM   41  H14 UNL     1       7.900   1.034   0.798  1.00  0.00           H  
HETATM   42  H15 UNL     1       6.721   1.144   2.153  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.612   4.188  -2.521  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.162   3.393  -1.749  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.053   2.607  -3.168  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.566   1.550  -1.208  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.768   1.248  -2.569  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   31
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   32   33   34
CONECT    8    9   26
CONECT    9   10   10   11
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   35   36   37
CONECT   14   15   25
CONECT   15   16   16   24
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   19   21
CONECT   19   20
CONECT   20   40   41   42
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   43   44   45
CONECT   24   46
CONECT   25   26
CONECT   26   27   27
CONECT   27   47
END

HMDB0257020
     RDKit          3D
Quercetin pentamethyl ether
 47 49  0  0  0  0  0  0  0  0999 V2000
   -5.7079    0.6898   -3.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242    0.9394   -3.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249    0.3060   -2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -0.5501   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   -1.1735   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008   -1.9784    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9688   -2.7601    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -0.8900   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743   -1.4651    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -2.2515    1.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -1.1764    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -1.8056    2.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -1.1213    3.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -0.3195    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    0.0461    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560   -0.5057    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -0.0837    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    0.9388    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009    1.3718    0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8539    0.7821    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    1.5074   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    2.5475   -1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    3.1965   -2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    1.0967   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    0.2109   -0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -0.0377   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    0.5717   -1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8174   -0.4085   -3.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2274    0.8676   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813    1.2659   -4.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407   -0.7304   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3252   -3.6641    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285   -2.3059    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851   -3.1644    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -1.2887    3.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.5554    4.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -0.0393    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -1.3297    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876   -0.5731    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123   -0.3240    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999    1.0343    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    1.1436    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    4.1884   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    3.3932   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    2.6072   -3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    1.5496   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    1.2477   -2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 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
 14 25  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 26  8  1  0
 24 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5,7,3',4'-Pentamethoxyflavone	MeSH

Chemical Formula

C₂₀H₂₀O₇

Average Molecular Weight

372.373

Monoisotopic Molecular Weight

372.120902984

IUPAC Name

2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-4H-chromen-4-one

Traditional Name

quercetin pentamethyl ether

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H20O7/c1-22-12-9-15(25-4)17-16(10-12)27-19(20(26-5)18(17)21)11-6-7-13(23-2)14(8-11)24-3/h6-10H,1-5H3

InChI Key

ALGDHWVALRSLBT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Flavone
3-methoxychromone
Chromone
O-dimethoxybenzene
Dimethoxybenzene
Benzopyran
1-benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Monocyclic benzene moiety
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 (LMPK12112772 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.87	ALOGPS
logP	2.2	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.54 m³·mol⁻¹	ChemAxon
Polarizability	38.8 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
DeepCCS	[M+H]+	187.744	30932474
DeepCCS	[M-H]-	185.386	30932474
DeepCCS	[M-2H]-	219.272	30932474
DeepCCS	[M+Na]+	194.5	30932474
AllCCS	[M+H]+	187.0	32859911
AllCCS	[M+H-H2O]+	183.9	32859911
AllCCS	[M+NH4]+	189.9	32859911
AllCCS	[M+Na]+	190.8	32859911
AllCCS	[M-H]-	191.1	32859911
AllCCS	[M+Na-2H]-	190.8	32859911
AllCCS	[M+HCOO]-	190.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin pentamethyl ether	COC1=CC(OC)=C2C(=O)C(OC)=C(OC2=C1)C1=CC=C(OC)C(OC)=C1	4557.3	Standard polar	33892256
Quercetin pentamethyl ether	COC1=CC(OC)=C2C(=O)C(OC)=C(OC2=C1)C1=CC=C(OC)C(OC)=C1	3246.7	Standard non polar	33892256
Quercetin pentamethyl ether	COC1=CC(OC)=C2C(=O)C(OC)=C(OC2=C1)C1=CC=C(OC)C(OC)=C1	3234.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin pentamethyl ether GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-0419000000-b0f616f30fc7cc289491	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin pentamethyl ether GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00004655

Chemspider ID

87852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Quercetin pentamethyl ether (HMDB0257020)

MOL for HMDB0257020 (Quercetin pentamethyl ether)

3D MOL for HMDB0257020 (Quercetin pentamethyl ether)

3D SDF for HMDB0257020 (Quercetin pentamethyl ether)

3D-SDF for HMDB0257020 (Quercetin pentamethyl ether)

PDB for HMDB0257020 (Quercetin pentamethyl ether)

3D PDB for HMDB0257020 (Quercetin pentamethyl ether)

SMILES for HMDB0257020 (Quercetin pentamethyl ether)

INCHI for HMDB0257020 (Quercetin pentamethyl ether)

Structure for HMDB0257020 (Quercetin pentamethyl ether)

3D Structure for HMDB0257020 (Quercetin pentamethyl ether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra