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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:18 UTC

Update Date

2022-03-07 02:53:09 UTC

HMDB ID

HMDB0031898

Secondary Accession Numbers

HMDB31898

Metabolite Identification

Common Name

Porric acid C

Description

Porric acid C, also known as porrate C, belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. Based on a literature review very few articles have been published on Porric acid C.

Structure

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

HMDB0031898
     RDKit          3D
Porric acid C
 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.5673   -1.6549    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -0.2329    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694    0.6942    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    2.0407    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    3.0016    0.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810    2.4875    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826    1.5774    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838    1.7014    0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    0.5405   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    0.1864   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    1.2169   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    2.4061   -0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    0.8735   -0.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -1.1387   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -2.0938   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -3.4165   -0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -1.7678   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -0.4610   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070    0.2128    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -2.3116    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -2.0703   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -1.7621    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953    0.3668    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496    3.4397    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    3.5273    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    0.5986    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153   -1.4491   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -3.9775    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -2.5354   -0.2855 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19  2  1  0
 19  7  2  0
 18  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
 13 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
M  END


  Mrv0541 02241217122D          

 19 21  0  0  0  0            999 V2000
   -2.1407    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031898

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2C(OC3=C2C=C(O)C=C3C(O)=O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(14(17)18)13(9)19-11/h2-5,15-16H,1H3,(H,17,18)

> <INCHI_KEY>
XERKTCDLFDGUHP-UHFFFAOYSA-N

> <FORMULA>
C14H10O5

> <MOLECULAR_WEIGHT>
258.2262

> <EXACT_MASS>
258.05282343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.736093690178286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,11-dihydroxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.7151207509999997

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.841174216442061

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1468285255381065

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5937550973124446

> <JCHEM_POLAR_SURFACE_AREA>
90.90000000000002

> <JCHEM_REFRACTIVITY>
67.486

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,11-dihydroxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031898
     RDKit          3D
Porric acid C
 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.5673   -1.6549    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -0.2329    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694    0.6942    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    2.0407    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    3.0016    0.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810    2.4875    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826    1.5774    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838    1.7014    0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    0.5405   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    0.1864   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    1.2169   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    2.4061   -0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    0.8735   -0.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -1.1387   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -2.0938   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -3.4165   -0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -1.7678   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -0.4610   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070    0.2128    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -2.3116    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -2.0703   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -1.7621    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953    0.3668    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496    3.4397    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    3.5273    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    0.5986    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153   -1.4491   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -3.9775    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -2.5354   -0.2855 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19  2  1  0
 19  7  2  0
 18  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
 13 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.996   1.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.996  -0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.664  -1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.335  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.335   1.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.664   1.924   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.003  -1.156   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.335  -0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.335   1.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -1.154   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.996  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.996   1.156   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.924   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.331   1.926   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.664   3.464   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.331  -1.154   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -2.694   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.332  -3.464   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  -3.464   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5   15                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    5    8   13                                                  
CONECT   10    8   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13    9   12                                                       
CONECT   14   12                                                            
CONECT   15    6                                                            
CONECT   16    2                                                            
CONECT   17   10   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0031898
HETATM    1  C1  UNL     1      -2.567  -1.655   0.235  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.174  -0.233   0.324  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.169   0.694   0.601  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.883   2.041   0.700  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.853   3.002   0.977  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.581   2.488   0.522  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.583   1.577   0.247  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.684   1.701   0.039  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.253   0.541  -0.189  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.564   0.186  -0.458  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.574   1.217  -0.520  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.258   2.406  -0.332  1.00  0.00           O  
HETATM   13  O4  UNL     1       4.881   0.874  -0.787  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.882  -1.139  -0.661  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.896  -2.094  -0.594  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.215  -3.416  -0.797  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.582  -1.768  -0.329  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.270  -0.461  -0.129  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.907   0.213   0.152  1.00  0.00           C  
HETATM   20  H1  UNL     1      -2.114  -2.312   0.973  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.394  -2.070  -0.797  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.685  -1.762   0.419  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.195   0.367   0.744  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.350   3.440   0.206  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.312   3.527   0.591  1.00  0.00           H  
HETATM   26  H7  UNL     1       5.463   0.599   0.010  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.915  -1.449  -0.876  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.481  -3.977   0.017  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.152  -2.535  -0.286  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3   19
CONECT    3    4   23
CONECT    4    5    6    6
CONECT    5   24
CONECT    6    7   25
CONECT    7    8   19   19
CONECT    8    9
CONECT    9   10   10   18
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   13   26
CONECT   14   15   15   27
CONECT   15   16   17
CONECT   16   28
CONECT   17   18   18   29
CONECT   18   19
END

HMDB0031898
     RDKit          3D
Porric acid C
 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.5673   -1.6549    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -0.2329    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694    0.6942    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    2.0407    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    3.0016    0.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810    2.4875    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826    1.5774    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838    1.7014    0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    0.5405   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    0.1864   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    1.2169   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    2.4061   -0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    0.8735   -0.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -1.1387   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -2.0938   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -3.4165   -0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -1.7678   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -0.4610   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070    0.2128    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -2.3116    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -2.0703   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -1.7621    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953    0.3668    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496    3.4397    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    3.5273    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    0.5986    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153   -1.4491   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -3.9775    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -2.5354   -0.2855 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19  2  1  0
 19  7  2  0
 18  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
 13 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Porrate C	Generator
4,11-Dihydroxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylate	HMDB

Chemical Formula

C₁₄H₁₀O₅

Average Molecular Weight

258.2262

Monoisotopic Molecular Weight

258.05282343

IUPAC Name

4,11-dihydroxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylic acid

Traditional Name

4,11-dihydroxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylic acid

CAS Registry Number

207285-04-9

SMILES

CC1=C2C(OC3=C2C=C(O)C=C3C(O)=O)=CC(O)=C1

InChI Identifier

InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(14(17)18)13(9)19-11/h2-5,15-16H,1H3,(H,17,18)

InChI Key

XERKTCDLFDGUHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Dibenzofurans

Direct Parent

Dibenzofurans

Alternative Parents

Substituents

Dibenzofuran
Hydroxybenzoic acid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031898)
Cytoplasm (HMDB: HMDB0031898)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031898)

Source

Endogenous

Endogenous (HMDB: HMDB0031898)

Plant

Plant (HMDB: HMDB0031898)

Exogenous

Food

Food (HMDB: HMDB0031898)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Exogenous (HMDB: HMDB0031898)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230 - 232 °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	0.24 g/L	ALOGPS
logP	2.39	ALOGPS
logP	2.72	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.9 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.49 m³·mol⁻¹	ChemAxon
Polarizability	25.74 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]+	158.871	31661259
DarkChem	[M-H]-	158.231	31661259
DeepCCS	[M+H]+	165.115	30932474
DeepCCS	[M-H]-	162.757	30932474
DeepCCS	[M-2H]-	195.644	30932474
DeepCCS	[M+Na]+	171.209	30932474
AllCCS	[M+H]+	156.0	32859911
AllCCS	[M+H-H2O]+	152.1	32859911
AllCCS	[M+NH4]+	159.6	32859911
AllCCS	[M+Na]+	160.6	32859911
AllCCS	[M-H]-	157.1	32859911
AllCCS	[M+Na-2H]-	156.3	32859911
AllCCS	[M+HCOO]-	155.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.72 minutes	32390414
Predicted by Siyang on May 30, 2022	12.4963 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.34 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1746.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	348.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	150.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	206.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	270.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	567.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	497.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	78.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1016.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	415.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1403.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	348.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	392.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	378.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	187.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	103.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Porric acid C	CC1=C2C(OC3=C2C=C(O)C=C3C(O)=O)=CC(O)=C1	3995.5	Standard polar	33892256
Porric acid C	CC1=C2C(OC3=C2C=C(O)C=C3C(O)=O)=CC(O)=C1	2319.5	Standard non polar	33892256
Porric acid C	CC1=C2C(OC3=C2C=C(O)C=C3C(O)=O)=CC(O)=C1	2813.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Porric acid C,1TMS,isomer #1	CC1=CC(O)=CC2=C1C1=CC(O[Si](C)(C)C)=CC(C(=O)O)=C1O2	2716.4	Semi standard non polar	33892256
Porric acid C,1TMS,isomer #2	CC1=CC(O)=CC2=C1C1=CC(O)=CC(C(=O)O[Si](C)(C)C)=C1O2	2774.2	Semi standard non polar	33892256
Porric acid C,1TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC2=C1C1=CC(O)=CC(C(=O)O)=C1O2	2723.9	Semi standard non polar	33892256
Porric acid C,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC2=C1C1=CC(O[Si](C)(C)C)=CC(C(=O)O)=C1O2	2754.4	Semi standard non polar	33892256
Porric acid C,2TMS,isomer #2	CC1=CC(O)=CC2=C1C1=CC(O[Si](C)(C)C)=CC(C(=O)O[Si](C)(C)C)=C1O2	2737.1	Semi standard non polar	33892256
Porric acid C,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC2=C1C1=CC(O)=CC(C(=O)O[Si](C)(C)C)=C1O2	2753.5	Semi standard non polar	33892256
Porric acid C,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC2=C1C1=CC(O[Si](C)(C)C)=CC(C(=O)O[Si](C)(C)C)=C1O2	2871.8	Semi standard non polar	33892256
Porric acid C,1TBDMS,isomer #1	CC1=CC(O)=CC2=C1C1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(=O)O)=C1O2	3003.0	Semi standard non polar	33892256
Porric acid C,1TBDMS,isomer #2	CC1=CC(O)=CC2=C1C1=CC(O)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1O2	3018.9	Semi standard non polar	33892256
Porric acid C,1TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C1=CC(O)=CC(C(=O)O)=C1O2	3036.2	Semi standard non polar	33892256
Porric acid C,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(=O)O)=C1O2	3287.8	Semi standard non polar	33892256
Porric acid C,2TBDMS,isomer #2	CC1=CC(O)=CC2=C1C1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1O2	3203.0	Semi standard non polar	33892256
Porric acid C,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C1=CC(O)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1O2	3224.7	Semi standard non polar	33892256
Porric acid C,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1O2	3488.5	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 - Porric acid C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0btc-0190000000-a8e8f40751565c5d8a4b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porric acid C GC-MS (3 TMS) - 70eV, Positive	splash10-11bi-3205900000-eedefe755cfda130947d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porric acid C 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 - Porric acid C 10V, Positive-QTOF	splash10-0a4i-0090000000-1b726b4b56f536fbad8d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid C 20V, Positive-QTOF	splash10-0a4i-0090000000-39d067e32c3c7c82c376	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid C 40V, Positive-QTOF	splash10-01bd-2790000000-8b7be38df57c8ee4f435	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid C 10V, Negative-QTOF	splash10-0bt9-0090000000-f94826bb56d1614349cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid C 20V, Negative-QTOF	splash10-03di-0090000000-3acffd56674def8b3fc8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid C 40V, Negative-QTOF	splash10-03di-1690000000-1a4eae6a36ce621da809	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid C 10V, Positive-QTOF	splash10-0006-0090000000-e5d946403a6ea90b959b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid C 20V, Positive-QTOF	splash10-0006-0090000000-1f5790f38fd19fe93d9f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid C 40V, Positive-QTOF	splash10-0bt9-0890000000-2e5e7daa5b6fe2b55dc3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid C 10V, Negative-QTOF	splash10-0a4i-0090000000-5c99e00473c8f7c5ab03	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid C 20V, Negative-QTOF	splash10-0bt9-0090000000-11e832ef7ec43f243ecd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid C 40V, Negative-QTOF	splash10-08fr-0290000000-376329e1356cff7162a8	2021-09-24	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

FDB008584

KNApSAcK ID

Not Available

Chemspider ID

420252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

478956

PDB ID

Not Available

ChEBI ID

Not Available

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 Porric acid C (HMDB0031898)

MOL for HMDB0031898 (Porric acid C)

3D MOL for HMDB0031898 (Porric acid C)

3D SDF for HMDB0031898 (Porric acid C)

3D-SDF for HMDB0031898 (Porric acid C)

PDB for HMDB0031898 (Porric acid C)

3D PDB for HMDB0031898 (Porric acid C)

SMILES for HMDB0031898 (Porric acid C)

INCHI for HMDB0031898 (Porric acid C)

Structure for HMDB0031898 (Porric acid C)

3D Structure for HMDB0031898 (Porric acid C)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra