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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:35:33 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034692

Secondary Accession Numbers

HMDB34692

Metabolite Identification

Common Name

9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one

Description

9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one has been detected, but not quantified in, fruits. This could make 9-(3,4-dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one.

Structure

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


  Mrv0541 05061308002D          

 26 29  0  0  0  0            999 V2000
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    2.1434   -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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   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  4  2  0  0  0  0
  6  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  2  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  2  0  0  0  0
 20 13  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
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 25 18  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
M  END

HMDB0034692
     RDKit          3D
9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.0023    3.4692    2.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    2.3082    2.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    1.2095    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.5901    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -0.5728    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507   -1.2036    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -2.2805   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -2.7346   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -2.1136   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -2.5452   -1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -1.9354   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -0.8151   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -0.1734   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    1.0932   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    1.6353   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2525   -2.3649    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1741    0.7480    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3877    0.9194    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7118   -0.8504    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8557   -3.5997   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -3.4000   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8764    2.6382   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738    3.1316   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    3.5131   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    2.6675   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -2.9647    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -2.9215    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -2.3457    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -1.8601    0.3229 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
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  1 27  1  0
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  4 30  1  0
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 18 38  1  0
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 18 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
M  END


  Mrv0541 05061308002D          

 26 29  0  0  0  0            999 V2000
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    2.1434   -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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   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  4  2  0  0  0  0
  6  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  2  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  2  0  0  0  0
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 23 22  2  0  0  0  0
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 25 18  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034692

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O4/c1-24-17-10-8-14(11-18(17)25-2)16-9-7-13-5-4-6-15-12-19(26-3)22(23)21(16)20(13)15/h4-12H,1-3H3

> <INCHI_KEY>
HCRUKGWNADTRCE-UHFFFAOYSA-N

> <FORMULA>
C22H18O4

> <MOLECULAR_WEIGHT>
346.3759

> <EXACT_MASS>
346.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.225850709881826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(3,4-dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.8326087883333333

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.428334612690419

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
102.05039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(3,4-dimethoxyphenyl)-2-methoxyphenalen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034692
     RDKit          3D
9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.0023    3.4692    2.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    2.3082    2.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    1.2095    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.5901    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -0.5728    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507   -1.2036    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -2.2805   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -2.7346   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -2.1136   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -2.5452   -1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -1.9354   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -0.8151   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -0.1734   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    1.0932   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    1.6353   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    0.9450   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943    1.4722   -0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655    2.7416   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   -0.3336    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -1.0522    0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -2.3649    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   -0.8534   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -0.3809   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054   -1.0180   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    0.7480    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    1.3373    1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    3.1745    2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    4.1599    3.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    3.9936    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877    0.9194    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7118   -0.8504    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8672   -2.8156   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557   -3.5997   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -3.4000   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -2.2895   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    1.6769   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764    2.6382   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738    3.1316   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    3.5131   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    2.6675   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -2.9647    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -2.9215    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -2.3457    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -1.8601    0.3229 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 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
 12 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25  3  1  0
 24  5  2  0
 24  9  1  0
 22 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   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  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4    5    6                                                       
CONECT    5    4   13                                                       
CONECT    6    4   15                                                       
CONECT    7    9   13                                                       
CONECT    8   10   14                                                       
CONECT    9    7   16                                                       
CONECT   10    8   17                                                       
CONECT   11   14   18                                                       
CONECT   12   15   19                                                       
CONECT   13    5    7   20                                                  
CONECT   14    8   11   16                                                  
CONECT   15    6   12   20                                                  
CONECT   16    9   14   21                                                  
CONECT   17   10   18   24                                                  
CONECT   18   11   17   25                                                  
CONECT   19   12   22   26                                                  
CONECT   20   13   15   21                                                  
CONECT   21   16   20   22                                                  
CONECT   22   19   21   23                                                  
CONECT   23   22                                                            
CONECT   24    1   17                                                       
CONECT   25    2   18                                                       
CONECT   26    3   19                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0034692
HETATM    1  C1  UNL     1      -3.002   3.469   2.357  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.207   2.308   2.422  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.377   1.210   1.589  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.509   0.590   1.418  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.617  -0.573   0.516  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.851  -1.204   0.378  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.928  -2.280  -0.453  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.831  -2.735  -1.133  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.620  -2.114  -0.995  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.507  -2.545  -1.652  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.316  -1.935  -1.510  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.143  -0.815  -0.674  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.167  -0.173  -0.622  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.410   1.093  -1.100  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.691   1.635  -1.001  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.727   0.945  -0.441  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.994   1.472  -0.340  1.00  0.00           O  
HETATM   18  C16 UNL     1       5.365   2.742  -0.785  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.495  -0.334   0.044  1.00  0.00           C  
HETATM   20  O3  UNL     1       4.555  -1.052   0.623  1.00  0.00           O  
HETATM   21  C18 UNL     1       4.253  -2.365   1.104  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.225  -0.853  -0.061  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.265  -0.381  -0.010  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.505  -1.018  -0.162  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.174   0.748   0.872  1.00  0.00           C  
HETATM   26  O4  UNL     1      -0.076   1.337   1.034  1.00  0.00           O  
HETATM   27  H1  UNL     1      -4.043   3.175   2.545  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.617   4.160   3.149  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.931   3.994   1.384  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.388   0.919   1.935  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.712  -0.850   0.909  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.867  -2.816  -0.602  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.856  -3.600  -1.810  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.591  -3.400  -2.303  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.567  -2.289  -2.041  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.625   1.677  -1.558  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.876   2.638  -1.381  1.00  0.00           H  
HETATM   38  H12 UNL     1       6.274   3.132  -0.253  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.577   3.513  -0.680  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.621   2.668  -1.862  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.762  -2.965   0.282  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.177  -2.922   1.348  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.525  -2.346   1.932  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.048  -1.860   0.323  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6   24   24
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   10   24
CONECT   10   11   11   34
CONECT   11   12   35
CONECT   12   13   23   23
CONECT   13   14   14   22
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   19
CONECT   17   18
CONECT   18   38   39   40
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   41   42   43
CONECT   22   44
CONECT   23   24   25
CONECT   25   26   26
END

HMDB0034692
     RDKit          3D
9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.0023    3.4692    2.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    2.3082    2.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    1.2095    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.5901    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -0.5728    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507   -1.2036    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -2.2805   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -2.7346   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -2.1136   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -2.5452   -1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -1.9354   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -0.8151   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -0.1734   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    1.0932   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    1.6353   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    0.9450   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943    1.4722   -0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655    2.7416   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   -0.3336    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -1.0522    0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -2.3649    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   -0.8534   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -0.3809   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054   -1.0180   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    0.7480    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    1.3373    1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    3.1745    2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    4.1599    3.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    3.9936    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877    0.9194    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7118   -0.8504    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8672   -2.8156   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557   -3.5997   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -3.4000   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -2.2895   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    1.6769   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764    2.6382   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738    3.1316   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    3.5131   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    2.6675   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -2.9647    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -2.9215    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -2.3457    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -1.8601    0.3229 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 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
 12 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25  3  1  0
 24  5  2  0
 24  9  1  0
 22 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₁₈O₄

Average Molecular Weight

346.3759

Monoisotopic Molecular Weight

346.120509064

IUPAC Name

9-(3,4-dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one

Traditional Name

9-(3,4-dimethoxyphenyl)-2-methoxyphenalen-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC(OC)=C(OC)C=C1

InChI Identifier

InChI=1S/C22H18O4/c1-24-17-10-8-14(11-18(17)25-2)16-9-7-13-5-4-6-15-12-19(26-3)22(23)21(16)20(13)15/h4-12H,1-3H3

InChI Key

HCRUKGWNADTRCE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
Phenalen-1-one
Phenalen
Dimethoxybenzene
O-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Aryl ketone
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Ketone
Ether
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034692)

Cellular substructure

Membrane (HMDB: HMDB0034692)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034692)

Source

Exogenous

Food

Food (HMDB: HMDB0034692)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034692)

Not Available

Nutrient (HMDB: HMDB0034692)

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
Water Solubility	0.00044 g/L	ALOGPS
logP	4.12	ALOGPS
logP	3.83	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.05 m³·mol⁻¹	ChemAxon
Polarizability	37.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.443	31661259
DarkChem	[M-H]-	183.075	31661259
DeepCCS	[M+H]+	188.305	30932474
DeepCCS	[M-H]-	185.947	30932474
DeepCCS	[M-2H]-	219.788	30932474
DeepCCS	[M+Na]+	195.016	30932474
AllCCS	[M+H]+	183.2	32859911
AllCCS	[M+H-H2O]+	179.9	32859911
AllCCS	[M+NH4]+	186.2	32859911
AllCCS	[M+Na]+	187.1	32859911
AllCCS	[M-H]-	187.9	32859911
AllCCS	[M+Na-2H]-	187.3	32859911
AllCCS	[M+HCOO]-	186.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one	COC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC(OC)=C(OC)C=C1	4455.2	Standard polar	33892256
9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one	COC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC(OC)=C(OC)C=C1	3170.3	Standard non polar	33892256
9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one	COC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC(OC)=C(OC)C=C1	3301.5	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 - 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0029000000-c4fa7a6bc08af2d8b6f7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one 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 - 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one 10V, Positive-QTOF	splash10-0002-0009000000-e83bcdb29201503c38d8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one 20V, Positive-QTOF	splash10-0002-0009000000-b386ee0a87b76fbfaec0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one 40V, Positive-QTOF	splash10-0uyi-1079000000-41e042056fb1647e31a8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one 10V, Negative-QTOF	splash10-0002-0009000000-3a2fa52f81522021d994	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one 20V, Negative-QTOF	splash10-0002-0019000000-4588282154a3c41ec61d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one 40V, Negative-QTOF	splash10-052k-1091000000-b5407b6ea55016436f72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one 10V, Positive-QTOF	splash10-0002-0009000000-96d0851d323c5bc7477c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one 20V, Positive-QTOF	splash10-0002-0009000000-7c74b9d77e054d678674	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one 40V, Positive-QTOF	splash10-0uxr-0079000000-1eb577f4d1d1ee5856c4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one 10V, Negative-QTOF	splash10-0002-0009000000-896180057161788034ee	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one 20V, Negative-QTOF	splash10-0002-0009000000-df3bd5bb85fe2f042c96	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one 40V, Negative-QTOF	splash10-000i-0395000000-2eb891e1e868e4465419	2021-09-25	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

FDB013222

KNApSAcK ID

Not Available

Chemspider ID

30777060

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85846878

PDB ID

Not Available

ChEBI ID

175367

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one (HMDB0034692)

MOL for HMDB0034692 (9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one)

3D MOL for HMDB0034692 (9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one)

3D SDF for HMDB0034692 (9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one)

3D-SDF for HMDB0034692 (9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one)

PDB for HMDB0034692 (9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one)

3D PDB for HMDB0034692 (9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one)

SMILES for HMDB0034692 (9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one)

INCHI for HMDB0034692 (9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one)

Structure for HMDB0034692 (9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one)

3D Structure for HMDB0034692 (9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra