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 22:57:03 UTC

Update Date

2022-03-07 02:55:27 UTC

HMDB ID

HMDB0037689

Secondary Accession Numbers

HMDB37689

Metabolite Identification

Common Name

3-Methoxynobiletin

Description

3-Methoxynobiletin 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-methoxynobiletin is considered to be a flavonoid. 3-Methoxynobiletin is found, on average, in the highest concentration within sweet oranges (Citrus sinensis). 3-Methoxynobiletin has also been detected, but not quantified in, a few different foods, such as citrus, mandarin orange (clementine, tangerine), and sweet bays (Laurus nobilis). This could make 3-methoxynobiletin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methoxynobiletin.

Structure

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


  Mrv0541 05061309572D          

 31 33  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    2.4750    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
   -2.1434    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
   -3.5724    1.2375    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
   -1.4289    0.8250    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
    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
   -0.7145   -1.2375    0.0000 O   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
   -4.2868    0.8250    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
    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
  9  8  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 15  2  0  0  0  0
 24  1  1  0  0  0  0
 24 12  1  0  0  0  0
 25  2  1  0  0  0  0
 25 13  1  0  0  0  0
 26  3  1  0  0  0  0
 26 17  1  0  0  0  0
 27  4  1  0  0  0  0
 27 19  1  0  0  0  0
 28  5  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 21  1  0  0  0  0
 30  7  1  0  0  0  0
 30 22  1  0  0  0  0
 31 16  1  0  0  0  0
 31 18  1  0  0  0  0
M  END

HMDB0037689
     RDKit          3D
3-Methoxynobiletin
 55 57  0  0  0  0  0  0  0  0999 V2000
    6.4954    2.0245   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    1.1487   -0.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.8017   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    1.2993   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    0.9696   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.1024    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -0.1796    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406    0.5751   -0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.4839    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    1.3516   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    2.3029   -1.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    2.1614   -2.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861    1.2303   -0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894    2.0999   -1.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    1.6798   -2.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392    0.2608    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225    0.1841    0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0490    0.9580    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   -0.5832    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -1.5485    1.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997   -2.8138    1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -0.4722    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -1.2963    1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -2.1984    2.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.1579    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -2.0082    2.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -3.2611    1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168   -0.3791    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.0472    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420   -0.5849    1.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -1.4636    2.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.6080   -2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0890    3.0366   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5606    2.0632   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551    1.9629   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549    1.3828   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    2.5120   -3.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    1.1362   -3.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    2.8205   -3.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943    2.5179   -3.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    0.9177   -3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6980    1.2112   -2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    1.5194    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699    1.7306    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691    0.3655    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552   -3.6124    2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819   -3.1068    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080   -2.8222    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -3.8454    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -3.0709    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -3.8208    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697   -1.0269    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -1.9140    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -0.9109    3.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403   -2.2942    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
  6 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 29  3  1  0
 25  7  2  0
 22  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
M  END


  Mrv0541 05061309572D          

 31 33  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    2.4750    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
   -2.1434    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
   -3.5724    1.2375    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
   -1.4289    0.8250    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
    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
   -0.7145   -1.2375    0.0000 O   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
   -4.2868    0.8250    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
    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
  9  8  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 15  2  0  0  0  0
 24  1  1  0  0  0  0
 24 12  1  0  0  0  0
 25  2  1  0  0  0  0
 25 13  1  0  0  0  0
 26  3  1  0  0  0  0
 26 17  1  0  0  0  0
 27  4  1  0  0  0  0
 27 19  1  0  0  0  0
 28  5  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 21  1  0  0  0  0
 30  7  1  0  0  0  0
 30 22  1  0  0  0  0
 31 16  1  0  0  0  0
 31 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037689

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H,1-7H3

> <INCHI_KEY>
SSXJHQZOHUYEGD-UHFFFAOYSA-N

> <FORMULA>
C22H24O9

> <MOLECULAR_WEIGHT>
432.4206

> <EXACT_MASS>
432.142032366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
44.46300880337262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.8873605460000005

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.093866335295456

> <JCHEM_POLAR_SURFACE_AREA>
90.91000000000003

> <JCHEM_REFRACTIVITY>
112.46899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037689
     RDKit          3D
3-Methoxynobiletin
 55 57  0  0  0  0  0  0  0  0999 V2000
    6.4954    2.0245   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    1.1487   -0.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.8017   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    1.2993   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    0.9696   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.1024    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -0.1796    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406    0.5751   -0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.4839    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    1.3516   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    2.3029   -1.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    2.1614   -2.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861    1.2303   -0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894    2.0999   -1.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    1.6798   -2.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392    0.2608    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225    0.1841    0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0490    0.9580    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   -0.5832    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -1.5485    1.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997   -2.8138    1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -0.4722    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -1.2963    1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -2.1984    2.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.1579    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -2.0082    2.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -3.2611    1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168   -0.3791    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.0472    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420   -0.5849    1.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -1.4636    2.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.6080   -2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0890    3.0366   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5606    2.0632   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551    1.9629   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549    1.3828   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    2.5120   -3.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    1.1362   -3.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    2.8205   -3.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943    2.5179   -3.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    0.9177   -3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6980    1.2112   -2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    1.5194    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699    1.7306    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691    0.3655    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552   -3.6124    2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819   -3.1068    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080   -2.8222    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -3.8454    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -3.0709    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -3.8208    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697   -1.0269    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -1.9140    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -0.9109    3.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403   -2.2942    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
  6 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 29  3  1  0
 25  7  2  0
 22  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   2.310   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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   0.000   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.002   1.540   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
HETATM   27  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   11                                                       
CONECT    9    8   12                                                       
CONECT   10   11   13                                                       
CONECT   11    8   10   16                                                  
CONECT   12    9   13   24                                                  
CONECT   13   10   12   25                                                  
CONECT   14   15   17   18                                                  
CONECT   15   14   19   23                                                  
CONECT   16   11   19   31                                                  
CONECT   17   14   20   26                                                  
CONECT   18   14   21   31                                                  
CONECT   19   15   16   27                                                  
CONECT   20   17   22   28                                                  
CONECT   21   18   22   29                                                  
CONECT   22   20   21   30                                                  
CONECT   23   15                                                            
CONECT   24    1   12                                                       
CONECT   25    2   13                                                       
CONECT   26    3   17                                                       
CONECT   27    4   19                                                       
CONECT   28    5   20                                                       
CONECT   29    6   21                                                       
CONECT   30    7   22                                                       
CONECT   31   16   18                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0037689
HETATM    1  C1  UNL     1       6.495   2.024  -1.766  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.195   1.149  -0.694  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.906   0.802  -0.383  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.837   1.299  -1.114  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.544   0.970  -0.827  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.241   0.102   0.234  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.853  -0.180   0.514  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.041   0.575  -0.108  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.315   0.484   0.007  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.126   1.352  -0.714  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.607   2.303  -1.545  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.313   2.161  -2.899  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.486   1.230  -0.570  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.289   2.100  -1.293  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.689   1.680  -2.585  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.039   0.261   0.278  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.422   0.184   0.384  1.00  0.00           O  
HETATM   18  C13 UNL     1      -6.049   0.958   1.378  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.194  -0.583   0.977  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.724  -1.549   1.820  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.000  -2.814   1.269  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.839  -0.472   0.842  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.979  -1.296   1.523  1.00  0.00           C  
HETATM   24  O7  UNL     1      -1.381  -2.198   2.308  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.410  -1.158   1.363  1.00  0.00           C  
HETATM   26  O8  UNL     1       1.242  -2.008   2.054  1.00  0.00           O  
HETATM   27  C19 UNL     1       1.556  -3.261   1.436  1.00  0.00           C  
HETATM   28  C20 UNL     1       3.317  -0.379   0.947  1.00  0.00           C  
HETATM   29  C21 UNL     1       4.632  -0.047   0.658  1.00  0.00           C  
HETATM   30  O9  UNL     1       5.642  -0.585   1.433  1.00  0.00           O  
HETATM   31  C22 UNL     1       5.367  -1.464   2.511  1.00  0.00           C  
HETATM   32  H1  UNL     1       5.934   1.608  -2.653  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.089   3.037  -1.617  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.561   2.063  -1.992  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.055   1.963  -1.927  1.00  0.00           H  
HETATM   36  H5  UNL     1       1.755   1.383  -1.425  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.098   2.512  -3.586  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.966   1.136  -3.171  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.420   2.821  -3.107  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.794   2.518  -3.291  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.990   0.918  -3.008  1.00  0.00           H  
HETATM   42  H11 UNL     1      -5.698   1.211  -2.502  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.880   1.519   0.888  1.00  0.00           H  
HETATM   44  H13 UNL     1      -5.370   1.731   1.808  1.00  0.00           H  
HETATM   45  H14 UNL     1      -6.469   0.366   2.200  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.055  -3.612   2.057  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.282  -3.107   0.471  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.008  -2.822   0.769  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.652  -3.845   1.204  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.141  -3.071   0.530  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.159  -3.821   2.168  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.170  -1.027   1.789  1.00  0.00           H  
HETATM   53  H22 UNL     1       6.274  -1.914   2.920  1.00  0.00           H  
HETATM   54  H23 UNL     1       4.757  -0.911   3.238  1.00  0.00           H  
HETATM   55  H24 UNL     1       4.740  -2.294   2.082  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   35
CONECT    5    6    6   36
CONECT    6    7   28
CONECT    7    8   25   25
CONECT    8    9
CONECT    9   10   10   22
CONECT   10   11   13
CONECT   11   12
CONECT   12   37   38   39
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   40   41   42
CONECT   16   17   19
CONECT   17   18
CONECT   18   43   44   45
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   46   47   48
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27
CONECT   27   49   50   51
CONECT   28   29   29   52
CONECT   29   30
CONECT   30   31
CONECT   31   53   54   55
END

HMDB0037689
     RDKit          3D
3-Methoxynobiletin
 55 57  0  0  0  0  0  0  0  0999 V2000
    6.4954    2.0245   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    1.1487   -0.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.8017   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    1.2993   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    0.9696   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.1024    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -0.1796    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406    0.5751   -0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.4839    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    1.3516   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    2.3029   -1.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    2.1614   -2.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861    1.2303   -0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894    2.0999   -1.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    1.6798   -2.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392    0.2608    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225    0.1841    0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0490    0.9580    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   -0.5832    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -1.5485    1.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997   -2.8138    1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -0.4722    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -1.2963    1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -2.1984    2.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.1579    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -2.0082    2.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -3.2611    1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168   -0.3791    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.0472    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420   -0.5849    1.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -1.4636    2.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.6080   -2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0890    3.0366   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5606    2.0632   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551    1.9629   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549    1.3828   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    2.5120   -3.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    1.1362   -3.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    2.8205   -3.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943    2.5179   -3.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    0.9177   -3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6980    1.2112   -2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    1.5194    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699    1.7306    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691    0.3655    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552   -3.6124    2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819   -3.1068    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080   -2.8222    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -3.8454    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -3.0709    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -3.8208    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697   -1.0269    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -1.9140    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -0.9109    3.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403   -2.2942    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
  6 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 29  3  1  0
 25  7  2  0
 22  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
356783'4'-Heptamethoxy-flavone	ChEMBL, HMDB
356783'4'-Heptamethoxyflavone	ChEMBL, HMDB
2-(3,4-Dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4H-1-benzopyran-4-one	HMDB
3,3',4',5,6,7,8-Heptamethoxyflavone	HMDB, MeSH
3,5,6,7,8,3',4'-Heptamethoxyflavone	HMDB, MeSH
3-HPTMF	HMDB, MeSH
Hepta-3	HMDB, MeSH

Chemical Formula

C₂₂H₂₄O₉

Average Molecular Weight

432.4206

Monoisotopic Molecular Weight

432.142032366

IUPAC Name

2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4H-chromen-4-one

Traditional Name

2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxychromen-4-one

CAS Registry Number

1178-24-1

SMILES

COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1

InChI Identifier

InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H,1-7H3

InChI Key

SSXJHQZOHUYEGD-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113345 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037689)
Cytoplasm (HMDB: HMDB0037689)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037689)

Source

Exogenous

Food

Food (HMDB: HMDB0037689)

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Citrus (FooDB: FOOD00859)

Herb and spice

Herb

Sweet bay (FooDB: FOOD00097)

Endogenous

Plant

Plant (HMDB: HMDB0037689)

Not Available

Nutrient (HMDB: HMDB0037689)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	129 - 131 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	35.1 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	0.011 g/L	ALOGPS
logP	2.39	ALOGPS
logP	1.89	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	90.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	112.47 m³·mol⁻¹	ChemAxon
Polarizability	44.46 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]+	202.632	31661259
DarkChem	[M-H]-	199.595	31661259
DeepCCS	[M+H]+	195.451	30932474
DeepCCS	[M-H]-	193.093	30932474
DeepCCS	[M-2H]-	226.58	30932474
DeepCCS	[M+Na]+	201.808	30932474
AllCCS	[M+H]+	201.0	32859911
AllCCS	[M+H-H2O]+	198.3	32859911
AllCCS	[M+NH4]+	203.4	32859911
AllCCS	[M+Na]+	204.1	32859911
AllCCS	[M-H]-	207.2	32859911
AllCCS	[M+Na-2H]-	207.6	32859911
AllCCS	[M+HCOO]-	208.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methoxynobiletin	COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	4851.4	Standard polar	33892256
3-Methoxynobiletin	COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	3448.2	Standard non polar	33892256
3-Methoxynobiletin	COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	3372.2	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-Methoxynobiletin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-0111900000-56aafa7da90300449bc4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxynobiletin 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-Methoxynobiletin 10V, Positive-QTOF	splash10-001i-0000900000-afc884c59644724f867c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxynobiletin 20V, Positive-QTOF	splash10-001i-0000900000-f9de4ae450473c3b458d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxynobiletin 40V, Positive-QTOF	splash10-0gvp-1189400000-5a0962597f7a45e19d3c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxynobiletin 10V, Negative-QTOF	splash10-001i-0000900000-bbeffe042f922d4c4138	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxynobiletin 20V, Negative-QTOF	splash10-001i-0004900000-0039d36c395f01f6dd29	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxynobiletin 40V, Negative-QTOF	splash10-000l-1649100000-e7b7e5d526a801065a7c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxynobiletin 10V, Negative-QTOF	splash10-001i-0000900000-df00a544a62ec05d4b71	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxynobiletin 20V, Negative-QTOF	splash10-001i-0031900000-33292b5a349c5c80ca9b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxynobiletin 40V, Negative-QTOF	splash10-059i-2893100000-5c6e4003d47255572875	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxynobiletin 10V, Positive-QTOF	splash10-001i-0000900000-720979c2783234cdf435	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxynobiletin 20V, Positive-QTOF	splash10-001i-0000900000-2cb83ccb9cf961d1222b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxynobiletin 40V, Positive-QTOF	splash10-00l6-1091300000-f828706b09ab8ca4470e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

150893

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1863231

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-Methoxynobiletin (HMDB0037689)

MOL for HMDB0037689 (3-Methoxynobiletin)

3D MOL for HMDB0037689 (3-Methoxynobiletin)

3D SDF for HMDB0037689 (3-Methoxynobiletin)

3D-SDF for HMDB0037689 (3-Methoxynobiletin)

PDB for HMDB0037689 (3-Methoxynobiletin)

3D PDB for HMDB0037689 (3-Methoxynobiletin)

SMILES for HMDB0037689 (3-Methoxynobiletin)

INCHI for HMDB0037689 (3-Methoxynobiletin)

Structure for HMDB0037689 (3-Methoxynobiletin)

3D Structure for HMDB0037689 (3-Methoxynobiletin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra