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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:21:16 UTC

Update Date

2022-03-07 02:55:11 UTC

HMDB ID

HMDB0037110

Secondary Accession Numbers

HMDB37110

Metabolite Identification

Common Name

4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one

Description

4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-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. 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one has been detected, but not quantified in, fruits. This could make 4-(3,4-dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-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 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one.

Structure

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

HMDB0037110
     RDKit          3D
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one
 38 41  0  0  0  0  0  0  0  0999 V2000
   -3.5225   -1.9396    1.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -1.4737    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224   -0.1856    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093    0.3010    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    1.4999   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    2.2296   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    1.7488   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713    2.4919   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    2.0336   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    0.8033   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.4038   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    0.2864   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -0.0641   -1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107   -0.3153   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8584   -0.6766   -0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -0.2106    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -0.4633    2.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    0.1467    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    0.0693    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528    0.5419   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -1.2071    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   -0.9039    2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -2.1681    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -3.3304    1.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113   -0.2961    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5935    1.8952   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199    3.1662   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    3.4360   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    2.6110   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    0.4793   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777   -0.1590   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3756   -0.7531   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -0.3962    2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    0.2210    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483   -1.7104    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -1.6390    2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -2.3557   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322   -4.1175    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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
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 13 14  2  0
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 10 19  2  0
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 18 11  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
M  END

  Mrv0541 05061309342D          

 24 27  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   -0.4125    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
    0.7145   -1.2375    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   -2.8875    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
    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
    1.4289   -4.1250    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
    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
    2.8579   -4.1250    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
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
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 14 13  2  0  0  0  0
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 18 16  1  0  0  0  0
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 21 14  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037110

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H14O5/c20-13-7-5-10(8-14(13)21)11-6-4-9-2-1-3-12-15(9)16(11)18(23)19(24)17(12)22/h1-8,18-21,23-24H

> <INCHI_KEY>
KYFLPCGJIAGYKZ-UHFFFAOYSA-N

> <FORMULA>
C19H14O5

> <MOLECULAR_WEIGHT>
322.3115

> <EXACT_MASS>
322.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.41202850944681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3,4-dihydroxyphenyl)-2,3-dihydroxy-2,3-dihydro-1H-phenalen-1-one

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.0760654109999996

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.952707676351835

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.916104570323032

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4839585868993606

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
87.97359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3,4-dihydroxyphenyl)-2,3-dihydroxy-2,3-dihydrophenalen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037110
     RDKit          3D
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one
 38 41  0  0  0  0  0  0  0  0999 V2000
   -3.5225   -1.9396    1.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -1.4737    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224   -0.1856    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093    0.3010    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    1.4999   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    2.2296   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    1.7488   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713    2.4919   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    2.0336   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    0.8033   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.4038   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    0.2864   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -0.0641   -1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107   -0.3153   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8584   -0.6766   -0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -0.2106    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -0.4633    2.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    0.1467    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    0.0693    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528    0.5419   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -1.2071    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   -0.9039    2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -2.1681    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -3.3304    1.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113   -0.2961    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5935    1.8952   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199    3.1662   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    3.4360   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    2.6110   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    0.4793   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777   -0.1590   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3756   -0.7531   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -0.3962    2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    0.2210    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483   -1.7104    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -1.6390    2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -2.3557   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322   -4.1175    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  2  1  0
 20  3  2  0
 20  7  1  0
 18 11  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  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  -0.770   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       1.334  -2.310   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  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   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  -3.080   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  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   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       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    9                                                       
CONECT    3    1   12                                                       
CONECT    4    6    9                                                       
CONECT    5    7   10                                                       
CONECT    6    4   11                                                       
CONECT    7    5   13                                                       
CONECT    8   10   14                                                       
CONECT    9    2    4   15                                                  
CONECT   10    5    8   11                                                  
CONECT   11    6   10   16                                                  
CONECT   12    3   15   17                                                  
CONECT   13    7   14   20                                                  
CONECT   14    8   13   21                                                  
CONECT   15    9   12   16                                                  
CONECT   16   11   15   18                                                  
CONECT   17   12   19   22                                                  
CONECT   18   16   19   23                                                  
CONECT   19   17   18   24                                                  
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0037110
HETATM    1  O1  UNL     1      -3.523  -1.940   1.855  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.765  -1.474   1.009  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.022  -0.186   0.387  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.309   0.301   0.240  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.595   1.500  -0.363  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.523   2.230  -0.836  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.219   1.749  -0.692  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.171   2.492  -1.197  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.124   2.034  -1.091  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.408   0.803  -0.466  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.793   0.404  -0.404  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.553   0.286  -1.580  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.878  -0.064  -1.568  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.511  -0.315  -0.377  1.00  0.00           C  
HETATM   15  O2  UNL     1       5.858  -0.677  -0.302  1.00  0.00           O  
HETATM   16  C14 UNL     1       3.803  -0.211   0.790  1.00  0.00           C  
HETATM   17  O3  UNL     1       4.435  -0.463   2.010  1.00  0.00           O  
HETATM   18  C15 UNL     1       2.459   0.147   0.759  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.637   0.069   0.035  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.953   0.542  -0.080  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.344  -1.207   0.731  1.00  0.00           C  
HETATM   22  O4  UNL     1      -0.343  -0.904   2.116  1.00  0.00           O  
HETATM   23  C19 UNL     1      -1.518  -2.168   0.533  1.00  0.00           C  
HETATM   24  O5  UNL     1      -1.332  -3.330   1.240  1.00  0.00           O  
HETATM   25  H1  UNL     1      -5.111  -0.296   0.623  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.593   1.895  -0.486  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.720   3.166  -1.311  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.416   3.436  -1.672  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.947   2.611  -1.485  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.080   0.479  -2.546  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.478  -0.159  -2.467  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.376  -0.753  -1.157  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.947  -0.396   2.885  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.989   0.221   1.724  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.548  -1.710   0.393  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.161  -1.639   2.580  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.622  -2.356  -0.541  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.632  -4.117   0.709  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4   20   20
CONECT    4    5    5   25
CONECT    5    6   26
CONECT    6    7    7   27
CONECT    7    8   20
CONECT    8    9    9   28
CONECT    9   10   29
CONECT   10   11   19   19
CONECT   11   12   12   18
CONECT   12   13   30
CONECT   13   14   14   31
CONECT   14   15   16
CONECT   15   32
CONECT   16   17   18   18
CONECT   17   33
CONECT   18   34
CONECT   19   20   21
CONECT   21   22   23   35
CONECT   22   36
CONECT   23   24   37
CONECT   24   38
END

HMDB0037110
     RDKit          3D
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one
 38 41  0  0  0  0  0  0  0  0999 V2000
   -3.5225   -1.9396    1.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -1.4737    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224   -0.1856    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093    0.3010    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    1.4999   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    2.2296   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    1.7488   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713    2.4919   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    2.0336   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    0.8033   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.4038   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    0.2864   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -0.0641   -1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107   -0.3153   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8584   -0.6766   -0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -0.2106    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -0.4633    2.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    0.1467    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    0.0693    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528    0.5419   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -1.2071    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   -0.9039    2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -2.1681    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -3.3304    1.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113   -0.2961    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5935    1.8952   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199    3.1662   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    3.4360   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    2.6110   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    0.4793   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777   -0.1590   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3756   -0.7531   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -0.3962    2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    0.2210    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483   -1.7104    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -1.6390    2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -2.3557   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322   -4.1175    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  2  1  0
 20  3  2  0
 20  7  1  0
 18 11  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₄O₅

Average Molecular Weight

322.3115

Monoisotopic Molecular Weight

322.084123558

IUPAC Name

4-(3,4-dihydroxyphenyl)-2,3-dihydroxy-2,3-dihydro-1H-phenalen-1-one

Traditional Name

4-(3,4-dihydroxyphenyl)-2,3-dihydroxy-2,3-dihydrophenalen-1-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H14O5/c20-13-7-5-10(8-14(13)21)11-6-4-9-2-1-3-12-15(9)16(11)18(23)19(24)17(12)22/h1-8,18-21,23-24H

InChI Key

KYFLPCGJIAGYKZ-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
Catechol
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Secondary alcohol
Ketone
1,2-diol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037110)
Cell membrane (HMDB: HMDB0037110)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037110)

Source

Exogenous

Exogenous (HMDB: HMDB0037110)

Food

Food (HMDB: HMDB0037110)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037110)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037110)

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	0.068 g/L	ALOGPS
logP	2.51	ALOGPS
logP	2.08	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	87.97 m³·mol⁻¹	ChemAxon
Polarizability	32.41 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]+	176.144	31661259
DarkChem	[M-H]-	174.957	31661259
DeepCCS	[M+H]+	183.252	30932474
DeepCCS	[M-H]-	180.894	30932474
DeepCCS	[M-2H]-	215.044	30932474
DeepCCS	[M+Na]+	190.271	30932474
AllCCS	[M+H]+	176.3	32859911
AllCCS	[M+H-H2O]+	172.9	32859911
AllCCS	[M+NH4]+	179.4	32859911
AllCCS	[M+Na]+	180.3	32859911
AllCCS	[M-H]-	177.4	32859911
AllCCS	[M+Na-2H]-	176.6	32859911
AllCCS	[M+HCOO]-	175.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one	OC1C(O)C2=C(C=CC3=C2C(=CC=C3)C1=O)C1=CC(O)=C(O)C=C1	4754.0	Standard polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one	OC1C(O)C2=C(C=CC3=C2C(=CC=C3)C1=O)C1=CC(O)=C(O)C=C1	3344.9	Standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one	OC1C(O)C2=C(C=CC3=C2C(=CC=C3)C1=O)C1=CC(O)=C(O)C=C1	3394.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,1TMS,isomer #1	C[Si](C)(C)OC1C(=O)C2=C3C(=C(C4=CC=C(O)C(O)=C4)C=CC3=CC=C2)C1O	3488.3	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,1TMS,isomer #2	C[Si](C)(C)OC1C2=C3C(=CC=CC3=CC=C2C2=CC=C(O)C(O)=C2)C(=O)C1O	3520.9	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C2=CC=C3C=CC=C4C(=O)C(O)C(O)C2=C43)=CC=C1O	3506.0	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C(=O)C(O)C(O)C2=C43)C=C1O	3521.8	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C(=O)C(O[Si](C)(C)C)C(O)C2=C43)C=C1O	3409.9	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,2TMS,isomer #2	C[Si](C)(C)OC1=CC(C2=CC=C3C=CC=C4C(=O)C(O[Si](C)(C)C)C(O)C2=C43)=CC=C1O	3387.2	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,2TMS,isomer #3	C[Si](C)(C)OC1C(=O)C2=C3C(=C(C4=CC=C(O)C(O)=C4)C=CC3=CC=C2)C1O[Si](C)(C)C	3305.8	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C(=O)C(O)C(O[Si](C)(C)C)C2=C43)C=C1O	3404.2	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,2TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=CC=C3C=CC=C4C(=O)C(O)C(O[Si](C)(C)C)C2=C43)=CC=C1O	3381.9	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C(=O)C(O)C(O)C2=C43)C=C1O[Si](C)(C)C	3436.1	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=C43)C=C1O	3270.4	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C(=O)C(O[Si](C)(C)C)C(O)C2=C43)C=C1O[Si](C)(C)C	3308.5	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,3TMS,isomer #3	C[Si](C)(C)OC1=CC(C2=CC=C3C=CC=C4C(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=C43)=CC=C1O	3252.5	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C(=O)C(O)C(O[Si](C)(C)C)C2=C43)C=C1O[Si](C)(C)C	3290.3	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=C43)C=C1O[Si](C)(C)C	3251.6	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(=O)C2=C3C(=C(C4=CC=C(O)C(O)=C4)C=CC3=CC=C2)C1O	3710.3	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C2=C3C(=CC=CC3=CC=C2C2=CC=C(O)C(O)=C2)C(=O)C1O	3757.4	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C=CC=C4C(=O)C(O)C(O)C2=C43)=CC=C1O	3753.2	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C(=O)C(O)C(O)C2=C43)C=C1O	3772.1	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2=C43)C=C1O	3899.9	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C=CC=C4C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2=C43)=CC=C1O	3865.4	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(=O)C2=C3C(=C(C4=CC=C(O)C(O)=C4)C=CC3=CC=C2)C1O[Si](C)(C)C(C)(C)C	3849.9	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2=C43)C=C1O	3906.9	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C=CC=C4C(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2=C43)=CC=C1O	3867.6	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C(=O)C(O)C(O)C2=C43)C=C1O[Si](C)(C)C(C)(C)C	3935.6	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2=C43)C=C1O	3968.2	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2=C43)C=C1O[Si](C)(C)C(C)(C)C	4002.1	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C=CC=C4C(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2=C43)=CC=C1O	3945.4	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2=C43)C=C1O[Si](C)(C)C(C)(C)C	3985.0	Semi standard non polar	33892256
4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2=C43)C=C1O[Si](C)(C)C(C)(C)C	4051.6	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 - 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0091000000-81a6179074e467523085	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one GC-MS (4 TMS) - 70eV, Positive	splash10-0002-2000290000-4449c2a60e262bee16f3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-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 - 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one 10V, Positive-QTOF	splash10-00di-0019000000-f95c3537c340e4e59241	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one 20V, Positive-QTOF	splash10-074l-0197000000-e67401c5a2516e135228	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one 40V, Positive-QTOF	splash10-06rj-0290000000-0d1e98bc74f13059e7c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one 10V, Negative-QTOF	splash10-00di-0009000000-fbb1caa13cd91fbc5755	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one 20V, Negative-QTOF	splash10-00di-0039000000-8558f3d4cd25be6a51ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one 40V, Negative-QTOF	splash10-03ei-0091000000-23b3bc00a702d8380d55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one 10V, Negative-QTOF	splash10-00di-0009000000-f498f1704fd80e452808	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one 20V, Negative-QTOF	splash10-00di-0079000000-d73e232c575318ff8aa0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one 40V, Negative-QTOF	splash10-001i-1090000000-1f323e55466c8f45eaab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one 10V, Positive-QTOF	splash10-00di-0009000000-d0961086dc653ba670a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one 20V, Positive-QTOF	splash10-00di-0039000000-34023185a6f28daf747e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one 40V, Positive-QTOF	splash10-03dr-0090000000-363f082fd67a96527f10	2021-09-22	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

FDB016103

KNApSAcK ID

Not Available

Chemspider ID

35014374

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85362234

PDB ID

Not Available

ChEBI ID

174345

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 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one (HMDB0037110)

MOL for HMDB0037110 (4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one)

3D MOL for HMDB0037110 (4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one)

3D SDF for HMDB0037110 (4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one)

3D-SDF for HMDB0037110 (4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one)

PDB for HMDB0037110 (4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one)

3D PDB for HMDB0037110 (4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one)

SMILES for HMDB0037110 (4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one)

INCHI for HMDB0037110 (4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one)

Structure for HMDB0037110 (4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one)

3D Structure for HMDB0037110 (4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra