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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:04:50 UTC

Update Date

2022-03-07 02:57:00 UTC

HMDB ID

HMDB0041399

Secondary Accession Numbers

HMDB41399

Metabolite Identification

Common Name

2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol

Description

2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol 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. 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol has been detected, but not quantified in, fruits. This could make 2,3-dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol.

Structure

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

HMDB0041399
     RDKit          3D
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol
 42 45  0  0  0  0  0  0  0  0999 V2000
    6.3725    0.9142    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656    1.0130   -0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    0.5128   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -0.0975    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.5891    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -0.4971   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -1.0788   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -2.4405   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -2.9642    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -2.1663   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848   -2.7507   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853   -1.9378   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -0.5800   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    0.0129   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -0.7751   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259   -0.2202   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515    1.2222   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359    1.7589    0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884    1.8343   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    3.2073   -1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016    1.4580   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    2.1204    0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.1180   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2390   -4.0423    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -3.8064    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678   -2.4072   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397    0.0268   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976    1.6082   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    1.1308    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761    1.4632   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    3.6296   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445    1.7971   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232    2.1269    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654    0.2273   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.1177   -2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END


  Mrv0541 05061312392D          

 24 27  0  0  0  0            999 V2000
    2.1434   -5.3625    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    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   -4.1250    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
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    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0  0  0  0
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 24  1  1  0  0  0  0
 24 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041399

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=C2C(O)C(O)C(O)C3=CC=CC(C=C1)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O4/c1-24-13-8-5-11(6-9-13)14-10-7-12-3-2-4-15-16(12)17(14)19(22)20(23)18(15)21/h2-10,18-23H,1H3

> <INCHI_KEY>
UBACNSNNFBHJLG-UHFFFAOYSA-N

> <FORMULA>
C20H18O4

> <MOLECULAR_WEIGHT>
322.3545

> <EXACT_MASS>
322.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.09449784847775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-methoxyphenyl)-2,3-dihydro-1H-phenalene-1,2,3-triol

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.2352513889999996

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.981933997766127

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.759423541620233

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4315177834547157

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
91.07329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-methoxyphenyl)-2,3-dihydro-1H-phenalene-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041399
     RDKit          3D
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol
 42 45  0  0  0  0  0  0  0  0999 V2000
    6.3725    0.9142    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656    1.0130   -0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    0.5128   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -0.0975    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.5891    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -0.4971   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -1.0788   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -2.4405   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -2.9642    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -2.1663   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848   -2.7507   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853   -1.9378   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -0.5800   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    0.0129   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -0.7751   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259   -0.2202   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515    1.2222   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359    1.7589    0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884    1.8343   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    3.2073   -1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016    1.4580   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    2.1204    0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.1180   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    0.6172   -1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704    1.2576    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0407    1.6066    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161   -0.1000    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -0.1979    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -1.0714    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -3.0585    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -4.0423    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -3.8064    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678   -2.4072   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397    0.0268   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3245    1.1308    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761    1.4632   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    3.6296   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445    1.7971   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232    2.1269    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654    0.2273   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.1177   -2.5109 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
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  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  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
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 16  7  1  0
 15 10  1  0
 21 14  1  0
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 11 32  1  0
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 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  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       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2    3    4                                                       
CONECT    3    2   12                                                       
CONECT    4    2   15                                                       
CONECT    5    8   11                                                       
CONECT    6    9   11                                                       
CONECT    7   10   12                                                       
CONECT    8    5   13                                                       
CONECT    9    6   13                                                       
CONECT   10    7   14                                                       
CONECT   11    5    6   14                                                  
CONECT   12    3    7   16                                                  
CONECT   13    8    9   24                                                  
CONECT   14   10   11   17                                                  
CONECT   15    4   16   18                                                  
CONECT   16   12   15   17                                                  
CONECT   17   14   16   19                                                  
CONECT   18   15   20   21                                                  
CONECT   19   17   20   22                                                  
CONECT   20   18   19   23                                                  
CONECT   21   18                                                            
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24    1   13                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0041399
HETATM    1  C1  UNL     1       6.372   0.914   0.455  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.466   1.013  -0.606  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.166   0.513  -0.541  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.784  -0.098   0.623  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.499  -0.589   0.681  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.598  -0.497  -0.358  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.278  -1.079  -0.233  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.126  -2.440  -0.040  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.134  -2.964   0.028  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.243  -2.166  -0.091  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.485  -2.751  -0.018  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.585  -1.938  -0.143  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.447  -0.580  -0.336  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.198   0.013  -0.411  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.083  -0.775  -0.288  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.826  -0.220  -0.359  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.652   1.222  -0.500  1.00  0.00           C  
HETATM   18  O2  UNL     1      -0.836   1.759   0.813  1.00  0.00           O  
HETATM   19  C17 UNL     1      -1.788   1.834  -1.301  1.00  0.00           C  
HETATM   20  O3  UNL     1      -1.642   3.207  -1.301  1.00  0.00           O  
HETATM   21  C18 UNL     1      -3.102   1.458  -0.639  1.00  0.00           C  
HETATM   22  O4  UNL     1      -3.276   2.120   0.569  1.00  0.00           O  
HETATM   23  C19 UNL     1       2.002   0.118  -1.515  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.284   0.617  -1.594  1.00  0.00           C  
HETATM   25  H1  UNL     1       7.370   1.258   0.129  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.041   1.607   1.256  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.416  -0.100   0.901  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.464  -0.198   1.484  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.234  -1.071   1.634  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.996  -3.058   0.052  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.239  -4.042   0.181  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.583  -3.806   0.132  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.568  -2.407  -0.084  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.340   0.027  -0.431  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.298   1.608  -0.817  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.324   1.131   1.389  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.776   1.463  -2.334  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.106   3.630  -0.525  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.945   1.797  -1.300  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.223   2.127   0.820  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.365   0.227  -2.386  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.639   1.118  -2.511  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   23
CONECT    7    8    8   16
CONECT    8    9   30
CONECT    9   10   10   31
CONECT   10   11   15
CONECT   11   12   12   32
CONECT   12   13   33
CONECT   13   14   14   34
CONECT   14   15   21
CONECT   15   16   16
CONECT   16   17
CONECT   17   18   19   35
CONECT   18   36
CONECT   19   20   21   37
CONECT   20   38
CONECT   21   22   39
CONECT   22   40
CONECT   23   24   24   41
CONECT   24   42
END

HMDB0041399
     RDKit          3D
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol
 42 45  0  0  0  0  0  0  0  0999 V2000
    6.3725    0.9142    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656    1.0130   -0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    0.5128   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -0.0975    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.5891    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -0.4971   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -1.0788   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -2.4405   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -2.9642    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -2.1663   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848   -2.7507   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853   -1.9378   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -0.5800   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    0.0129   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -0.7751   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259   -0.2202   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515    1.2222   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359    1.7589    0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884    1.8343   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    3.2073   -1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016    1.4580   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    2.1204    0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.1180   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    0.6172   -1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704    1.2576    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0407    1.6066    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161   -0.1000    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -0.1979    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -1.0714    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -3.0585    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -4.0423    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -3.8064    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678   -2.4072   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397    0.0268   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976    1.6082   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    1.1308    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761    1.4632   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    3.6296   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445    1.7971   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232    2.1269    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654    0.2273   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.1177   -2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  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
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 16  7  1  0
 15 10  1  0
 21 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₄

Average Molecular Weight

322.3545

Monoisotopic Molecular Weight

322.120509064

IUPAC Name

4-(4-methoxyphenyl)-2,3-dihydro-1H-phenalene-1,2,3-triol

Traditional Name

4-(4-methoxyphenyl)-2,3-dihydro-1H-phenalene-1,2,3-triol

CAS Registry Number

163811-78-7

SMILES

COC1=CC=C(C=C1)C1=C2C(O)C(O)C(O)C3=CC=CC(C=C1)=C23

InChI Identifier

InChI=1S/C20H18O4/c1-24-13-8-5-11(6-9-13)14-10-7-12-3-2-4-15-16(12)17(14)19(22)20(23)18(15)21/h2-10,18-23H,1H3

InChI Key

UBACNSNNFBHJLG-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
Phenalane
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Secondary alcohol
Ether
Polyol
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041399)
Cytoplasm (HMDB: HMDB0041399)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041399)

Source

Exogenous

Food

Food (HMDB: HMDB0041399)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041399)

Not Available

Nutrient (HMDB: HMDB0041399)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	104 - 106 °C	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	0.076 g/L	ALOGPS
logP	2.17	ALOGPS
logP	2.24	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.76	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.07 m³·mol⁻¹	ChemAxon
Polarizability	34.09 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]+	176.282	31661259
DarkChem	[M-H]-	174.777	31661259
DeepCCS	[M-2H]-	208.638	30932474
DeepCCS	[M+Na]+	183.865	30932474
AllCCS	[M+H]+	179.3	32859911
AllCCS	[M+H-H2O]+	176.0	32859911
AllCCS	[M+NH4]+	182.4	32859911
AllCCS	[M+Na]+	183.3	32859911
AllCCS	[M-H]-	181.3	32859911
AllCCS	[M+Na-2H]-	180.7	32859911
AllCCS	[M+HCOO]-	180.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol	COC1=CC=C(C=C1)C1=C2C(O)C(O)C(O)C3=CC=CC(C=C1)=C23	4320.2	Standard polar	33892256
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol	COC1=CC=C(C=C1)C1=C2C(O)C(O)C(O)C3=CC=CC(C=C1)=C23	3076.9	Standard non polar	33892256
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol	COC1=CC=C(C=C1)C1=C2C(O)C(O)C(O)C3=CC=CC(C=C1)=C23	3193.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol,1TMS,isomer #1	COC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O[Si](C)(C)C)C(O)C4O)C=C1	3316.4	Semi standard non polar	33892256
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol,1TMS,isomer #2	COC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O)C(O[Si](C)(C)C)C4O)C=C1	3265.1	Semi standard non polar	33892256
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol,1TMS,isomer #3	COC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O)C(O)C4O[Si](C)(C)C)C=C1	3306.1	Semi standard non polar	33892256
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol,2TMS,isomer #1	COC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C1	3122.0	Semi standard non polar	33892256
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol,2TMS,isomer #2	COC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C1	3144.4	Semi standard non polar	33892256
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol,2TMS,isomer #3	COC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C1	3126.5	Semi standard non polar	33892256
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol,3TMS,isomer #1	COC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C1	3046.8	Semi standard non polar	33892256
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol,1TBDMS,isomer #1	COC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C1	3559.6	Semi standard non polar	33892256
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol,1TBDMS,isomer #2	COC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C1	3534.1	Semi standard non polar	33892256
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol,1TBDMS,isomer #3	COC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C1	3556.2	Semi standard non polar	33892256
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol,2TBDMS,isomer #1	COC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C1	3623.1	Semi standard non polar	33892256
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol,2TBDMS,isomer #2	COC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C1	3618.3	Semi standard non polar	33892256
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol,2TBDMS,isomer #3	COC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C1	3632.1	Semi standard non polar	33892256
2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol,3TBDMS,isomer #1	COC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C1	3713.1	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 - 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0091000000-18ddda6932d636865e93	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol GC-MS (3 TMS) - 70eV, Positive	splash10-00dj-4001930000-3d19cabead49ed698f51	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol 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 - 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol 10V, Positive-QTOF	splash10-00di-0009000000-5095b81fb12467dbca6f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol 20V, Positive-QTOF	splash10-05fu-0197000000-d6575de0c219278adf1f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol 40V, Positive-QTOF	splash10-071c-0291000000-a66011ae295b39fbe40d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol 10V, Negative-QTOF	splash10-00di-0009000000-b8e166881f8ae207ec25	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol 20V, Negative-QTOF	splash10-00di-0019000000-3540cf586652768e5fc5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol 40V, Negative-QTOF	splash10-06wa-0091000000-3e91635a7276d989289c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol 10V, Negative-QTOF	splash10-00di-0019000000-96bc9943bc677dccaadc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol 20V, Negative-QTOF	splash10-00di-0089000000-a5d38600760c776e0d0e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol 40V, Negative-QTOF	splash10-00gs-0090000000-04115c1616723c7fae7c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol 10V, Positive-QTOF	splash10-00di-0009000000-a5b268704a35f35afca1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol 20V, Positive-QTOF	splash10-00di-0059000000-4276c0b4cb6db4724b16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol 40V, Positive-QTOF	splash10-0019-0090000000-6f14b3edf9b67f64b8f6	2021-09-22	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

Not Available

FooDB ID

FDB021338

KNApSAcK ID

C00054887

Chemspider ID

35015172

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74027046

PDB ID

Not Available

ChEBI ID

175115

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 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol (HMDB0041399)

MOL for HMDB0041399 (2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol)

3D MOL for HMDB0041399 (2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol)

3D SDF for HMDB0041399 (2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol)

3D-SDF for HMDB0041399 (2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol)

PDB for HMDB0041399 (2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol)

3D PDB for HMDB0041399 (2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol)

SMILES for HMDB0041399 (2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol)

INCHI for HMDB0041399 (2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol)

Structure for HMDB0041399 (2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol)

3D Structure for HMDB0041399 (2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra