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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:21 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032866

Secondary Accession Numbers

HMDB32866

Metabolite Identification

Common Name

2,4,5,6-Phenanthrenetetrol

Description

2,4,5,6-Phenanthrenetetrol belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. 2,4,5,6-Phenanthrenetetrol has been detected, but not quantified in, root vegetables. This could make 2,4,5,6-phenanthrenetetrol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4,5,6-Phenanthrenetetrol.

Structure

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

HMDB0032866
     RDKit          3D
2,4,5,6-Phenanthrenetetrol
 28 30  0  0  0  0  0  0  0  0999 V2000
   -4.6813   -0.8063    0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158   -0.5285    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -1.5454    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385   -1.3410    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -2.4383    0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -0.0642    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    1.0030    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    2.2982    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    2.5584   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    1.5496   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    1.8832   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    0.8900   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -0.4322   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.3941   -0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -0.7846   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -2.1034   -0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    0.2125   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    0.7481    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959   -0.9567   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -2.5639    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -3.3711    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    3.0756    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    3.6080   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    2.9532   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135    1.1777   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661   -2.3614   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -2.8507   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    1.5845    0.4484 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  1  0
  4  6  2  0
  6  7  1  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
 13 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  2  0
 18  2  1  0
 17  6  1  0
 17 10  1  0
  1 19  1  0
  3 20  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 14 26  1  0
 16 27  1  0
 18 28  1  0
M  END


  Mrv0541 05061306452D          

 18 20  0  0  0  0            999 V2000
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032866

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C2C(C=CC3=C2C(O)=C(O)C=C3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O4/c15-9-5-8-2-1-7-3-4-10(16)14(18)13(7)12(8)11(17)6-9/h1-6,15-18H

> <INCHI_KEY>
JSLUYTKYLIDAEB-UHFFFAOYSA-N

> <FORMULA>
C14H10O4

> <MOLECULAR_WEIGHT>
242.2268

> <EXACT_MASS>
242.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.103230295593338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenanthrene-2,4,5,6-tetrol

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.7379380426666664

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.152827312715674

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.496024501987783

> <JCHEM_PKA_STRONGEST_BASIC>
-5.684169876465629

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
66.88200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenanthrene-2,4,5,6-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032866
     RDKit          3D
2,4,5,6-Phenanthrenetetrol
 28 30  0  0  0  0  0  0  0  0999 V2000
   -4.6813   -0.8063    0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158   -0.5285    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -1.5454    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385   -1.3410    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -2.4383    0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -0.0642    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    1.0030    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    2.2982    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    2.5584   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    1.5496   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    1.8832   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    0.8900   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -0.4322   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.3941   -0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -0.7846   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -2.1034   -0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    0.2125   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    0.7481    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959   -0.9567   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -2.5639    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -3.3711    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    3.0756    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    3.6080   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    2.9532   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135    1.1777   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661   -2.3614   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -2.8507   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    1.5845    0.4484 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  1  0
  4  6  2  0
  6  7  1  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
 13 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  2  0
 18  2  1  0
 17  6  1  0
 17 10  1  0
  1 19  1  0
  3 20  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 14 26  1  0
 16 27  1  0
 18 28  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       6.875   1.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.035  -1.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.795  -4.207   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.415  -4.207   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.875  -4.207   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    8                                                       
CONECT    3    4    7                                                       
CONECT    4    3   10                                                       
CONECT    5    8    9                                                       
CONECT    6    9   11                                                       
CONECT    7    1    3   13                                                  
CONECT    8    2    5   12                                                  
CONECT    9    5    6   15                                                  
CONECT   10    4   14   16                                                  
CONECT   11    6   12   17                                                  
CONECT   12    8   11   13                                                  
CONECT   13    7   12   14                                                  
CONECT   14   10   13   18                                                  
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0032866
HETATM    1  O1  UNL     1      -4.681  -0.806   0.744  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.316  -0.528   0.534  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.420  -1.545   0.465  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.039  -1.341   0.257  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.264  -2.438   0.210  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.597  -0.064   0.121  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.512   1.003   0.190  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.096   2.298   0.056  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.223   2.558  -0.146  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.152   1.550  -0.220  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.459   1.883  -0.425  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.386   0.890  -0.500  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.027  -0.432  -0.373  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.014  -1.394  -0.458  1.00  0.00           O  
HETATM   15  C12 UNL     1       1.686  -0.785  -0.162  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.452  -2.103  -0.053  1.00  0.00           O  
HETATM   17  C13 UNL     1       0.758   0.212  -0.087  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.851   0.748   0.395  1.00  0.00           C  
HETATM   19  H1  UNL     1      -5.296  -0.957  -0.069  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.777  -2.564   0.574  1.00  0.00           H  
HETATM   21  H3  UNL     1      -0.679  -3.371   0.322  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.848   3.076   0.119  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.543   3.608  -0.252  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.735   2.953  -0.525  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.414   1.178  -0.662  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.966  -2.361  -0.395  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.130  -2.851  -0.107  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.568   1.584   0.448  1.00  0.00           H  
CONECT    1    2   19
CONECT    2    3    3   18
CONECT    3    4   20
CONECT    4    5    6    6
CONECT    5   21
CONECT    6    7   17
CONECT    7    8   18   18
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11   11   17
CONECT   11   12   24
CONECT   12   13   13   25
CONECT   13   14   15
CONECT   14   26
CONECT   15   16   17   17
CONECT   16   27
CONECT   18   28
END

HMDB0032866
     RDKit          3D
2,4,5,6-Phenanthrenetetrol
 28 30  0  0  0  0  0  0  0  0999 V2000
   -4.6813   -0.8063    0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158   -0.5285    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -1.5454    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385   -1.3410    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -2.4383    0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -0.0642    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    1.0030    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    2.2982    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    2.5584   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    1.5496   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    1.8832   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    0.8900   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -0.4322   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.3941   -0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -0.7846   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -2.1034   -0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    0.2125   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    0.7481    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959   -0.9567   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -2.5639    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -3.3711    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    3.0756    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    3.6080   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    2.9532   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135    1.1777   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661   -2.3614   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -2.8507   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    1.5845    0.4484 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  1  0
  4  6  2  0
  6  7  1  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
 13 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  2  0
 18  2  1  0
 17  6  1  0
 17 10  1  0
  1 19  1  0
  3 20  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 14 26  1  0
 16 27  1  0
 18 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4,5,6-Tetrahydroxyphenanthrene	HMDB

Chemical Formula

C₁₄H₁₀O₄

Average Molecular Weight

242.2268

Monoisotopic Molecular Weight

242.057908808

IUPAC Name

phenanthrene-2,4,5,6-tetrol

Traditional Name

phenanthrene-2,4,5,6-tetrol

CAS Registry Number

68570-34-3

SMILES

OC1=CC(O)=C2C(C=CC3=C2C(O)=C(O)C=C3)=C1

InChI Identifier

InChI=1S/C14H10O4/c15-9-5-8-2-1-7-3-4-10(16)14(18)13(7)12(8)11(17)6-9/h1-6,15-18H

InChI Key

JSLUYTKYLIDAEB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthrols

Direct Parent

Phenanthrols

Alternative Parents

Substituents

Phenanthrol
1-naphthol
2-naphthol
Naphthalene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032866)
Cytoplasm (HMDB: HMDB0032866)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032866)

Source

Exogenous

Food

Food (HMDB: HMDB0032866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0032866)

Not Available

Nutrient (HMDB: HMDB0032866)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	220 °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	0.15 g/L	ALOGPS
logP	2.04	ALOGPS
logP	2.74	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-5.7	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	0	ChemAxon
Refractivity	66.88 m³·mol⁻¹	ChemAxon
Polarizability	24.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.548	31661259
DarkChem	[M-H]-	154.664	31661259
DeepCCS	[M+H]+	163.908	30932474
DeepCCS	[M-H]-	161.513	30932474
DeepCCS	[M-2H]-	194.397	30932474
DeepCCS	[M+Na]+	169.901	30932474
AllCCS	[M+H]+	153.4	32859911
AllCCS	[M+H-H2O]+	149.4	32859911
AllCCS	[M+NH4]+	157.1	32859911
AllCCS	[M+Na]+	158.2	32859911
AllCCS	[M-H]-	153.7	32859911
AllCCS	[M+Na-2H]-	152.9	32859911
AllCCS	[M+HCOO]-	152.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,5,6-Phenanthrenetetrol	OC1=CC(O)=C2C(C=CC3=C2C(O)=C(O)C=C3)=C1	5185.4	Standard polar	33892256
2,4,5,6-Phenanthrenetetrol	OC1=CC(O)=C2C(C=CC3=C2C(O)=C(O)C=C3)=C1	2733.3	Standard non polar	33892256
2,4,5,6-Phenanthrenetetrol	OC1=CC(O)=C2C(C=CC3=C2C(O)=C(O)C=C3)=C1	2965.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4,5,6-Phenanthrenetetrol,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C(=C1)C=CC1=CC=C(O)C(O)=C12	2863.8	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=CC=C3C=CC(O)=C(O)C3=C12	2835.9	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=CC2=CC=C3C=C(O)C=C(O)C3=C12	2767.5	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C=CC3=CC(O)=CC(O)=C3C2=C1O	2824.3	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=C1)C=CC1=CC=C(O)C(O)=C12	2702.2	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=C1)C=CC1=CC=C(O[Si](C)(C)C)C(O)=C12	2744.2	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=C1)C=CC1=CC=C(O)C(O[Si](C)(C)C)=C12	2708.7	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C=CC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=C1O	2702.2	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=CC=C3C=CC(O)=C(O[Si](C)(C)C)C3=C12	2695.3	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C2C=CC3=CC(O)=CC(O)=C3C2=C1O[Si](C)(C)C	2672.4	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,3TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=C1)C=CC1=CC=C(O[Si](C)(C)C)C(O)=C12	2756.2	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,3TMS,isomer #2	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=C1)C=CC1=CC=C(O)C(O[Si](C)(C)C)=C12	2749.8	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=C1)C=CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	2626.0	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C=CC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=C1O[Si](C)(C)C	2613.8	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=C1)C=CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	2719.0	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)C=CC1=CC=C(O)C(O)=C12	3145.7	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=CC=C3C=CC(O)=C(O)C3=C12	3113.2	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC2=CC=C3C=C(O)C=C(O)C3=C12	3066.0	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(O)=CC(O)=C3C2=C1O	3119.7	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=C1)C=CC1=CC=C(O)C(O)=C12	3256.9	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C12	3280.1	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)C=CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C12	3222.4	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=C1O	3251.7	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=CC=C3C=CC(O)=C(O[Si](C)(C)C(C)(C)C)C3=C12	3204.7	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(O)=CC(O)=C3C2=C1O[Si](C)(C)C(C)(C)C	3231.2	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=C1)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C12	3461.1	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=C1)C=CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C12	3413.2	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12	3392.2	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=C1O[Si](C)(C)C(C)(C)C	3370.8	Semi standard non polar	33892256
2,4,5,6-Phenanthrenetetrol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=C1)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12	3553.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,5,6-Phenanthrenetetrol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-0390000000-a3ed7b735d8f40dcaddf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,5,6-Phenanthrenetetrol GC-MS (4 TMS) - 70eV, Positive	splash10-06di-2100920000-d7fbe543730088066cc1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,5,6-Phenanthrenetetrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,5,6-Phenanthrenetetrol 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 - 2,4,5,6-Phenanthrenetetrol 10V, Positive-QTOF	splash10-0006-0090000000-b46047c1234f7324095f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,5,6-Phenanthrenetetrol 20V, Positive-QTOF	splash10-0006-0090000000-6a3658f68b11b137ece4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,5,6-Phenanthrenetetrol 40V, Positive-QTOF	splash10-00or-0950000000-0aae4c424a6ed549ab81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,5,6-Phenanthrenetetrol 10V, Negative-QTOF	splash10-0006-0090000000-d81d53439a66a536e417	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,5,6-Phenanthrenetetrol 20V, Negative-QTOF	splash10-0006-0090000000-84ac245f1f790824ce52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,5,6-Phenanthrenetetrol 40V, Negative-QTOF	splash10-00dm-0960000000-6bbd0e5dde06efdf1128	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,5,6-Phenanthrenetetrol 10V, Positive-QTOF	splash10-0006-0090000000-85ed7e68e0839986e2a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,5,6-Phenanthrenetetrol 20V, Positive-QTOF	splash10-0006-0090000000-1fb39f0006aef381c5c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,5,6-Phenanthrenetetrol 40V, Positive-QTOF	splash10-0072-0930000000-5dcdc989d59be2da9a72	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,5,6-Phenanthrenetetrol 10V, Negative-QTOF	splash10-0006-0090000000-871b46014990fc059dac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,5,6-Phenanthrenetetrol 20V, Negative-QTOF	splash10-0006-0190000000-ffed4be425d936c1f6dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,5,6-Phenanthrenetetrol 40V, Negative-QTOF	splash10-00e9-0900000000-2d4b614279e1ea812faf	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

FDB010845

KNApSAcK ID

C00015212

Chemspider ID

30776955

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129206075

PDB ID

Not Available

ChEBI ID

174250

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1832181

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 2,4,5,6-Phenanthrenetetrol (HMDB0032866)

MOL for HMDB0032866 (2,4,5,6-Phenanthrenetetrol)

3D MOL for HMDB0032866 (2,4,5,6-Phenanthrenetetrol)

3D SDF for HMDB0032866 (2,4,5,6-Phenanthrenetetrol)

3D-SDF for HMDB0032866 (2,4,5,6-Phenanthrenetetrol)

PDB for HMDB0032866 (2,4,5,6-Phenanthrenetetrol)

3D PDB for HMDB0032866 (2,4,5,6-Phenanthrenetetrol)

SMILES for HMDB0032866 (2,4,5,6-Phenanthrenetetrol)

INCHI for HMDB0032866 (2,4,5,6-Phenanthrenetetrol)

Structure for HMDB0032866 (2,4,5,6-Phenanthrenetetrol)

3D Structure for HMDB0032866 (2,4,5,6-Phenanthrenetetrol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra