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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:21:12 UTC

Update Date

2022-03-07 02:55:11 UTC

HMDB ID

HMDB0037109

Secondary Accession Numbers

HMDB37109

Metabolite Identification

Common Name

(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol

Description

(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-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 (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol has been detected, but not quantified in, fruits. This could make (1S,2R,3S)-2,3-dihydro-4-(4-hydroxyphenyl)-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 (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol.

Structure

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

HMDB0037109
     RDKit          3D
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol
 39 42  0  0  0  0  0  0  0  0999 V2000
    6.1173    0.5809    0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773    0.1817    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624    0.7892    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    0.4217    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -0.5839    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696   -1.0063    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626   -2.3668    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -2.8006    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -1.9515    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -2.4016    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887   -1.5457    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -0.1892    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779    0.2576    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -0.5982    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -0.1274    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265    1.3185   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    1.5476   -0.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    1.9150   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    3.2517   -1.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591    1.7134   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    2.3342    1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -1.1852   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -0.8255   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4586    1.3218   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    1.5892    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653    0.9437    1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -3.0657    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -3.8663    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862   -3.4715    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266   -1.8841    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845    0.5278   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    1.9029    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    1.4168   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    1.2959   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    3.6269   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    2.2140   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    2.0069    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -1.9911   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461   -1.2969   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
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  7  8  1  0
  8  9  2  0
  9 10  1  0
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 16 17  1  0
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 18 19  1  0
 18 20  1  0
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  5 22  1  0
 22 23  2  0
 23  2  1  0
 15  6  1  0
 14  9  1  0
 20 13  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
M  END


  Mrv0541 05061309342D          

 23 26  0  0  0  0            999 V2000
    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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   -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
    2.8579    0.0000    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
    2.1434   -1.2375    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
    2.8579   -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
    1.4289   -4.9500    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
    2.8579   -2.4750    0.0000 O   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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
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 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037109

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C2=CC=CC3=C2C(C1O)=C(C=C3)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O4/c20-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(22)19(23)17(14)21/h1-9,17-23H

> <INCHI_KEY>
SPLDXWBMWDTALK-UHFFFAOYSA-N

> <FORMULA>
C19H16O4

> <MOLECULAR_WEIGHT>
308.3279

> <EXACT_MASS>
308.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.04105381756148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.0893573329999997

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.762046595893302

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.822636567545327

> <JCHEM_PKA_STRONGEST_BASIC>
-3.431466100132127

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
86.59099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037109
     RDKit          3D
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol
 39 42  0  0  0  0  0  0  0  0999 V2000
    6.1173    0.5809    0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773    0.1817    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624    0.7892    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    0.4217    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -0.5839    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696   -1.0063    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626   -2.3668    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -2.8006    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -1.9515    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -2.4016    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887   -1.5457    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -0.1892    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779    0.2576    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -0.5982    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -0.1274    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265    1.3185   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    1.5476   -0.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    1.9150   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    3.2517   -1.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591    1.7134   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    2.3342    1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -1.1852   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -0.8255   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4586    1.3218   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    1.5892    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653    0.9437    1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -3.0657    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -3.8663    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862   -3.4715    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266   -1.8841    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845    0.5278   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    1.9029    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    1.4168   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    1.2959   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    3.6269   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    2.2140   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    2.0069    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -1.9911   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461   -1.2969   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  1  0
 22 23  2  0
 23  2  1  0
 15  6  1  0
 14  9  1  0
 20 13  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  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   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   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       5.335   0.000   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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+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
CONECT    1    2    3                                                       
CONECT    2    1   11                                                       
CONECT    3    1   14                                                       
CONECT    4    7   10                                                       
CONECT    5    8   10                                                       
CONECT    6    9   11                                                       
CONECT    7    4   12                                                       
CONECT    8    5   12                                                       
CONECT    9    6   13                                                       
CONECT   10    4    5   13                                                  
CONECT   11    2    6   15                                                  
CONECT   12    7    8   20                                                  
CONECT   13    9   10   16                                                  
CONECT   14    3   15   17                                                  
CONECT   15   11   14   16                                                  
CONECT   16   13   15   18                                                  
CONECT   17   14   19   21                                                  
CONECT   18   16   19   22                                                  
CONECT   19   17   18   23                                                  
CONECT   20   12                                                            
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0037109
HETATM    1  O1  UNL     1       6.117   0.581   0.186  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.777   0.182   0.190  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.862   0.789   1.025  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.525   0.422   1.057  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.060  -0.584   0.237  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.670  -1.006   0.228  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.463  -2.367   0.386  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.839  -2.801   0.411  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.908  -1.951   0.286  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.217  -2.402   0.317  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.289  -1.546   0.196  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.103  -0.189   0.038  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.778   0.258   0.008  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.706  -0.598   0.128  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.390  -0.127   0.099  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.127   1.319  -0.094  1.00  0.00           C  
HETATM   17  O2  UNL     1       1.025   1.548  -0.883  1.00  0.00           O  
HETATM   18  C16 UNL     1      -1.273   1.915  -0.926  1.00  0.00           C  
HETATM   19  O3  UNL     1      -1.044   3.252  -1.186  1.00  0.00           O  
HETATM   20  C17 UNL     1      -2.559   1.713  -0.158  1.00  0.00           C  
HETATM   21  O4  UNL     1      -2.436   2.334   1.102  1.00  0.00           O  
HETATM   22  C18 UNL     1       2.986  -1.185  -0.595  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.317  -0.825  -0.633  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.459   1.322  -0.434  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.246   1.589   1.673  1.00  0.00           H  
HETATM   26  H3  UNL     1       1.865   0.944   1.742  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.308  -3.066   0.488  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.048  -3.866   0.534  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.386  -3.471   0.442  1.00  0.00           H  
HETATM   30  H7  UNL     1      -5.327  -1.884   0.218  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.885   0.528  -0.062  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.121   1.903   0.840  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.810   1.417  -1.843  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.355   1.296  -1.852  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.886   3.627  -1.550  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.360   2.214  -0.715  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.170   2.007   1.657  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.669  -1.991  -1.268  1.00  0.00           H  
HETATM   39  H16 UNL     1       5.046  -1.297  -1.287  1.00  0.00           H  
CONECT    1    2   24
CONECT    2    3    3   23
CONECT    3    4   25
CONECT    4    5    5   26
CONECT    5    6   22
CONECT    6    7    7   15
CONECT    7    8   27
CONECT    8    9    9   28
CONECT    9   10   14
CONECT   10   11   11   29
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14   20
CONECT   14   15   15
CONECT   15   16
CONECT   16   17   18   32
CONECT   17   33
CONECT   18   19   20   34
CONECT   19   35
CONECT   20   21   36
CONECT   21   37
CONECT   22   23   23   38
CONECT   23   39
END

HMDB0037109
     RDKit          3D
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol
 39 42  0  0  0  0  0  0  0  0999 V2000
    6.1173    0.5809    0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773    0.1817    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624    0.7892    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    0.4217    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -0.5839    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696   -1.0063    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626   -2.3668    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -2.8006    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -1.9515    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -2.4016    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887   -1.5457    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -0.1892    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779    0.2576    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -0.5982    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -0.1274    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265    1.3185   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    1.5476   -0.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    1.9150   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    3.2517   -1.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591    1.7134   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    2.3342    1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -1.1852   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -0.8255   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4586    1.3218   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    1.5892    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653    0.9437    1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -3.0657    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -3.8663    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862   -3.4715    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266   -1.8841    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845    0.5278   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    1.9029    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    1.4168   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    1.2959   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    3.6269   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    2.2140   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    2.0069    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -1.9911   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461   -1.2969   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  1  0
 22 23  2  0
 23  2  1  0
 15  6  1  0
 14  9  1  0
 20 13  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₆O₄

Average Molecular Weight

308.3279

Monoisotopic Molecular Weight

308.104859

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1C(O)C2=CC=CC3=C2C(C1O)=C(C=C3)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C19H16O4/c20-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(22)19(23)17(14)21/h1-9,17-23H

InChI Key

SPLDXWBMWDTALK-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
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037109)
Cytoplasm (HMDB: HMDB0037109)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037109)

Source

Exogenous

Food

Food (HMDB: HMDB0037109)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037109)

Not Available

Nutrient (HMDB: HMDB0037109)

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	0.092 g/L	ALOGPS
logP	1.93	ALOGPS
logP	2.09	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.82	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	86.59 m³·mol⁻¹	ChemAxon
Polarizability	32.04 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]+	172.351	31661259
DarkChem	[M-H]-	170.479	31661259
DeepCCS	[M+H]+	177.955	30932474
DeepCCS	[M-H]-	175.597	30932474
DeepCCS	[M-2H]-	209.644	30932474
DeepCCS	[M+Na]+	184.871	30932474
AllCCS	[M+H]+	174.8	32859911
AllCCS	[M+H-H2O]+	171.4	32859911
AllCCS	[M+NH4]+	178.0	32859911
AllCCS	[M+Na]+	178.9	32859911
AllCCS	[M-H]-	176.4	32859911
AllCCS	[M+Na-2H]-	175.7	32859911
AllCCS	[M+HCOO]-	175.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol	OC1C(O)C2=CC=CC3=C2C(C1O)=C(C=C3)C1=CC=C(O)C=C1	4675.0	Standard polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol	OC1C(O)C2=CC=CC3=C2C(C1O)=C(C=C3)C1=CC=C(O)C=C1	3152.2	Standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol	OC1C(O)C2=CC=CC3=C2C(C1O)=C(C=C3)C1=CC=C(O)C=C1	3238.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C2=C3C(=C(C4=CC=C(O)C=C4)C=CC3=CC=C2)C1O	3348.5	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,1TMS,isomer #2	C[Si](C)(C)OC1C2=C3C(=C(C4=CC=C(O)C=C4)C=CC3=CC=C2)C(O)C1O	3341.0	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,1TMS,isomer #3	C[Si](C)(C)OC1C2=C3C(=CC=CC3=CC=C2C2=CC=C(O)C=C2)C(O)C1O	3361.8	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O)C(O)C4O)C=C1	3346.0	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,2TMS,isomer #1	C[Si](C)(C)OC1C2=C3C(=C(C4=CC=C(O)C=C4)C=CC3=CC=C2)C(O)C1O[Si](C)(C)C	3239.5	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O)C(O[Si](C)(C)C)C4O)C=C1	3183.4	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,2TMS,isomer #3	C[Si](C)(C)OC1C2=C3C(=CC=CC3=CC=C2C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	3236.0	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O)C(O)C4O[Si](C)(C)C)C=C1	3247.8	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,2TMS,isomer #5	C[Si](C)(C)OC1C2=C3C(=C(C4=CC=C(O)C=C4)C=CC3=CC=C2)C(O[Si](C)(C)C)C1O	3258.2	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O[Si](C)(C)C)C(O)C4O)C=C1	3248.9	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C1	3101.1	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,3TMS,isomer #2	C[Si](C)(C)OC1C2=C3C(=C(C4=CC=C(O)C=C4)C=CC3=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3130.9	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C1	3096.9	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C1	3105.7	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,4TMS,isomer #1	C[Si](C)(C)OC1=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	3070.9	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C2=C3C(=C(C4=CC=C(O)C=C4)C=CC3=CC=C2)C1O	3592.8	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C2=C3C(=C(C4=CC=C(O)C=C4)C=CC3=CC=C2)C(O)C1O	3580.8	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C2=C3C(=CC=CC3=CC=C2C2=CC=C(O)C=C2)C(O)C1O	3593.3	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O)C(O)C4O)C=C1	3599.4	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C2=C3C(=C(C4=CC=C(O)C=C4)C=CC3=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3782.0	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C1	3732.1	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C2=C3C(=CC=CC3=CC=C2C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3774.7	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C1	3771.6	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C2=C3C(=C(C4=CC=C(O)C=C4)C=CC3=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3778.0	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C1	3760.4	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=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	3853.2	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C2=C3C(=C(C4=CC=C(O)C=C4)C=CC3=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3819.8	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=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	3813.1	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=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	3828.6	Semi standard non polar	33892256
(1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=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	3940.0	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 - (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0090000000-c4d1c886388a13f0c283	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol GC-MS (4 TMS) - 70eV, Positive	splash10-001i-1000190000-0033f0348ef6ddac7a6a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-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 - (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol 10V, Positive-QTOF	splash10-0a4i-0039000000-0cd2901d4cfba10c9d71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol 20V, Positive-QTOF	splash10-0a4l-1093000000-66f388739bffc63022fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol 40V, Positive-QTOF	splash10-022d-0190000000-fa2eb7317658c128d6d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol 10V, Negative-QTOF	splash10-0a4i-0009000000-0fc0e99ce1aea05ea2a7	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol 20V, Negative-QTOF	splash10-0a4i-0049000000-9e39b08402d6dbdbda3e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol 40V, Negative-QTOF	splash10-00kb-0090000000-c4207bfb56911bb62076	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol 10V, Negative-QTOF	splash10-0a4i-0009000000-f7e77fb1a377e56b8e6d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol 20V, Negative-QTOF	splash10-0a4i-0098000000-6ff19a8b5558eb0d1830	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol 40V, Negative-QTOF	splash10-014j-0090000000-a361cf33d7e1224d5ed6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol 10V, Positive-QTOF	splash10-0a4i-0039000000-5d7c6f7778da9cab718c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol 20V, Positive-QTOF	splash10-0abc-0094000000-82e8aee257c72a8ac206	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol 40V, Positive-QTOF	splash10-01wb-0090000000-608c1b88b5f9888ff7db	2021-09-23	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

FDB016102

KNApSAcK ID

Not Available

Chemspider ID

35014373

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74027047

PDB ID

Not Available

ChEBI ID

174945

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 (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol (HMDB0037109)

MOL for HMDB0037109 ((1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol)

3D MOL for HMDB0037109 ((1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol)

3D SDF for HMDB0037109 ((1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol)

3D-SDF for HMDB0037109 ((1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol)

PDB for HMDB0037109 ((1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol)

3D PDB for HMDB0037109 ((1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol)

SMILES for HMDB0037109 ((1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol)

INCHI for HMDB0037109 ((1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol)

Structure for HMDB0037109 ((1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol)

3D Structure for HMDB0037109 ((1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra