Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:26 UTC

Update Date

2022-03-07 02:53:10 UTC

HMDB ID

HMDB0031912

Secondary Accession Numbers

HMDB31912

Metabolite Identification

Common Name

Porric acid A

Description

Porric acid A, also known as porrate a, 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. Porric acid A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, porric acid a has been detected, but not quantified in, onion-family vegetables. This could make porric acid a a potential biomarker for the consumption of these foods.

Structure

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

HMDB0031912
     RDKit          3D
Porric acid A
 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.2454   -1.8990    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -0.5892    0.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168    0.0950    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    1.3963    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    2.1212   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    3.5011   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    4.1598   -1.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    4.1003   -0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    1.5301   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856    1.9735   -0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    1.0796   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    1.1111   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    2.2292   -1.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -0.0275   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -0.0580   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338   -1.2148   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -1.1517   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -1.1945    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822   -2.4191    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -0.0527   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434    0.2225    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -0.4639    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750   -2.0064    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -2.2032    1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -2.5867    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985    1.8919    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479    3.9188   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753    3.0522   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161   -2.0870   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -1.4698    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -1.0972   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -2.0190    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -2.2937    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -2.8906   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -3.1968    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -1.4619    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 21  9  1  0
 20 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  8 27  1  0
 13 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
 22 36  1  0
M  END


  Mrv0541 05061306132D          

 22 24  0  0  0  0            999 V2000
   -0.5881    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640    1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340    1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    2.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    2.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508    3.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    3.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    4.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    3.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    0.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    2.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    3.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  0  0  0  0
 20  8  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031912

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(OC3=C2C(C)=CC(OC)=C3O)C(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O6/c1-7-4-11(21-3)13(17)15-12(7)9-5-8(20-2)6-10(16(18)19)14(9)22-15/h4-6,17H,1-3H3,(H,18,19)

> <INCHI_KEY>
SXRYQQFROYXBDQ-UHFFFAOYSA-N

> <FORMULA>
C16H14O6

> <MOLECULAR_WEIGHT>
302.2788

> <EXACT_MASS>
302.07903818

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.814475588392106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-hydroxy-4,11-dimethoxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.703343541333333

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.225494439574202

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.175845219601819

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8437388049664922

> <JCHEM_POLAR_SURFACE_AREA>
89.13000000000001

> <JCHEM_REFRACTIVITY>
78.4315

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-4,11-dimethoxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031912
     RDKit          3D
Porric acid A
 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.2454   -1.8990    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -0.5892    0.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168    0.0950    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    1.3963    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    2.1212   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    3.5011   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    4.1598   -1.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    4.1003   -0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    1.5301   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856    1.9735   -0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    1.0796   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    1.1111   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    2.2292   -1.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -0.0275   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -0.0580   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338   -1.2148   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -1.1517   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -1.1945    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822   -2.4191    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -0.0527   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434    0.2225    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -0.4639    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750   -2.0064    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -2.2032    1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -2.5867    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985    1.8919    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479    3.9188   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753    3.0522   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161   -2.0870   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -1.4698    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -1.0972   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -2.0190    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -2.2937    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -2.8906   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -3.1968    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -1.4619    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 21  9  1  0
 20 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  8 27  1  0
 13 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
 22 36  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      -1.098   0.887   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.070   1.848   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.093   3.312   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080   2.672   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.027   2.352   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.009   4.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.574   2.352   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.534   2.672   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.997   3.496   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.979   5.281   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.556   4.137   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.543   3.496   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.526   5.281   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.473   4.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.019   4.961   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.455   6.746   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.001   6.746   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.424   7.890   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.961   7.066   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.564   1.527   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.062   4.457   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.227   5.866   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4    7   11                                                       
CONECT    5    8    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1    4   12                                                  
CONECT    8    5    6   20                                                  
CONECT    9    5   12   14                                                  
CONECT   10    6   14   16                                                  
CONECT   11    4   13   21                                                  
CONECT   12    7    9   15                                                  
CONECT   13   11   15   17                                                  
CONECT   14    9   10   22                                                  
CONECT   15   12   13   22                                                  
CONECT   16   10   18   19                                                  
CONECT   17   13                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20    2    8                                                       
CONECT   21    3   11                                                       
CONECT   22   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0031912
HETATM    1  C1  UNL     1      -4.245  -1.899   1.386  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.235  -0.589   0.921  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.117   0.095   0.488  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.235   1.396   0.047  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.148   2.121  -0.395  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.275   3.501  -0.862  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.285   4.160  -1.264  1.00  0.00           O  
HETATM    8  O3  UNL     1      -3.525   4.100  -0.859  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.892   1.530  -0.402  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.286   1.973  -0.760  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.218   1.080  -0.604  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.587   1.111  -0.850  1.00  0.00           C  
HETATM   13  O5  UNL     1       3.235   2.229  -1.356  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.314  -0.028  -0.572  1.00  0.00           C  
HETATM   15  O6  UNL     1       4.681  -0.058  -0.795  1.00  0.00           O  
HETATM   16  C10 UNL     1       5.434  -1.215  -0.515  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.690  -1.152  -0.067  1.00  0.00           C  
HETATM   18  C12 UNL     1       1.321  -1.194   0.183  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.682  -2.419   0.726  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.601  -0.053  -0.098  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.743   0.223   0.036  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.837  -0.464   0.466  1.00  0.00           C  
HETATM   23  H1  UNL     1      -5.075  -2.006   2.126  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.319  -2.203   1.914  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.483  -2.587   0.527  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.199   1.892   0.037  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.248   3.919  -0.192  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.675   3.052  -1.552  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.016  -2.087  -1.057  1.00  0.00           H  
HETATM   30  H8  UNL     1       5.367  -1.470   0.571  1.00  0.00           H  
HETATM   31  H9  UNL     1       6.493  -1.097  -0.751  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.277  -2.019   0.139  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.276  -2.294   1.738  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.024  -2.891  -0.001  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.490  -3.197   0.841  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.759  -1.462   0.806  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   26
CONECT    5    6    9    9
CONECT    6    7    7    8
CONECT    8   27
CONECT    9   10   21
CONECT   10   11
CONECT   11   12   12   20
CONECT   12   13   14
CONECT   13   28
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   29   30   31
CONECT   17   18   32
CONECT   18   19   20   20
CONECT   19   33   34   35
CONECT   20   21
CONECT   21   22   22
CONECT   22   36
END

HMDB0031912
     RDKit          3D
Porric acid A
 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.2454   -1.8990    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -0.5892    0.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168    0.0950    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    1.3963    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    2.1212   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    3.5011   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    4.1598   -1.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    4.1003   -0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    1.5301   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856    1.9735   -0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    1.0796   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    1.1111   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    2.2292   -1.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -0.0275   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -0.0580   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338   -1.2148   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -1.1517   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -1.1945    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822   -2.4191    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -0.0527   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434    0.2225    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -0.4639    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750   -2.0064    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -2.2032    1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -2.5867    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985    1.8919    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479    3.9188   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753    3.0522   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161   -2.0870   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -1.4698    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -1.0972   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -2.0190    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -2.2937    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -2.8906   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -3.1968    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -1.4619    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 21  9  1  0
 20 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  8 27  1  0
 13 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
 22 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Porrate a	Generator
6-Hydroxy-27-dimethoxy-9-methyl-4-dibenzofurancarboxylic acid	HMDB
10-Hydroxy-4,11-dimethoxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylate	Generator

Chemical Formula

C₁₆H₁₄O₆

Average Molecular Weight

302.2788

Monoisotopic Molecular Weight

302.07903818

IUPAC Name

10-hydroxy-4,11-dimethoxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid

Traditional Name

10-hydroxy-4,11-dimethoxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid

CAS Registry Number

207285-00-5

SMILES

COC1=CC2=C(OC3=C2C(C)=CC(OC)=C3O)C(=C1)C(O)=O

InChI Identifier

InChI=1S/C16H14O6/c1-7-4-11(21-3)13(17)15-12(7)9-5-8(20-2)6-10(16(18)19)14(9)22-15/h4-6,17H,1-3H3,(H,18,19)

InChI Key

SXRYQQFROYXBDQ-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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031912)

Cellular substructure

Membrane (HMDB: HMDB0031912)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031912)

Source

Endogenous

Endogenous (HMDB: HMDB0031912)

Plant

Plant (HMDB: HMDB0031912)

Exogenous

Food

Food (HMDB: HMDB0031912)

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)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	200 - 202 °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	0.13 g/L	ALOGPS
logP	2.91	ALOGPS
logP	2.7	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	78.43 m³·mol⁻¹	ChemAxon
Polarizability	30.81 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]+	170.903	31661259
DarkChem	[M-H]-	170.574	31661259
DeepCCS	[M+H]+	176.159	30932474
DeepCCS	[M-H]-	173.801	30932474
DeepCCS	[M-2H]-	206.688	30932474
DeepCCS	[M+Na]+	182.252	30932474
AllCCS	[M+H]+	167.8	32859911
AllCCS	[M+H-H2O]+	164.3	32859911
AllCCS	[M+NH4]+	171.0	32859911
AllCCS	[M+Na]+	171.9	32859911
AllCCS	[M-H]-	171.6	32859911
AllCCS	[M+Na-2H]-	171.0	32859911
AllCCS	[M+HCOO]-	170.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Porric acid A	COC1=CC2=C(OC3=C2C(C)=CC(OC)=C3O)C(=C1)C(O)=O	4438.5	Standard polar	33892256
Porric acid A	COC1=CC2=C(OC3=C2C(C)=CC(OC)=C3O)C(=C1)C(O)=O	2648.7	Standard non polar	33892256
Porric acid A	COC1=CC2=C(OC3=C2C(C)=CC(OC)=C3O)C(=C1)C(O)=O	2898.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Porric acid A,1TMS,isomer #1	COC1=CC(C(=O)O)=C2OC3=C(O[Si](C)(C)C)C(OC)=CC(C)=C3C2=C1	2857.2	Semi standard non polar	33892256
Porric acid A,1TMS,isomer #2	COC1=CC(C(=O)O[Si](C)(C)C)=C2OC3=C(O)C(OC)=CC(C)=C3C2=C1	2943.0	Semi standard non polar	33892256
Porric acid A,2TMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C)=C2OC3=C(O[Si](C)(C)C)C(OC)=CC(C)=C3C2=C1	2882.6	Semi standard non polar	33892256
Porric acid A,1TBDMS,isomer #1	COC1=CC(C(=O)O)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C(OC)=CC(C)=C3C2=C1	3099.3	Semi standard non polar	33892256
Porric acid A,1TBDMS,isomer #2	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C2OC3=C(O)C(OC)=CC(C)=C3C2=C1	3155.5	Semi standard non polar	33892256
Porric acid A,2TBDMS,isomer #1	COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C2OC3=C(O[Si](C)(C)C(C)(C)C)C(OC)=CC(C)=C3C2=C1	3293.2	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-0090000000-038ece4f54875482320e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porric acid A GC-MS (2 TMS) - 70eV, Positive	splash10-00e9-9108800000-dc19b57313f14fcedf76	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porric acid A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porric acid A 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 A 10V, Positive-QTOF	splash10-0udi-0079000000-5a17d2adeb011df0014f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid A 20V, Positive-QTOF	splash10-0pbi-0092000000-57b08d6cf52969ec6c67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid A 40V, Positive-QTOF	splash10-0a6u-0090000000-81a609f1aa6f92475407	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid A 10V, Negative-QTOF	splash10-0zfr-0079000000-8a5bd3f8ac5a1be03169	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid A 20V, Negative-QTOF	splash10-0a4l-0091000000-0bb67e96c6945c122287	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid A 40V, Negative-QTOF	splash10-0006-0190000000-3fcadf86a681ecd5112c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid A 10V, Negative-QTOF	splash10-0udi-0009000000-dc8a271b5a994177a1da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid A 20V, Negative-QTOF	splash10-0kvx-0091000000-ec0711893b6cb6ae80cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid A 40V, Negative-QTOF	splash10-0006-0090000000-1a7f9082f7e230e9219c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid A 10V, Positive-QTOF	splash10-0udr-0079000000-fff3f92760ce0d4e9bd6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid A 20V, Positive-QTOF	splash10-0zg0-0096000000-aa760f15d1c4bb00a661	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porric acid A 40V, Positive-QTOF	splash10-0a5i-0190000000-92bc7c1af6e3e65ffd4e	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

FDB008599

KNApSAcK ID

Not Available

Chemspider ID

420254

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

478958

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 A (HMDB0031912)

MOL for HMDB0031912 (Porric acid A)

3D MOL for HMDB0031912 (Porric acid A)

3D SDF for HMDB0031912 (Porric acid A)

3D-SDF for HMDB0031912 (Porric acid A)

PDB for HMDB0031912 (Porric acid A)

3D PDB for HMDB0031912 (Porric acid A)

SMILES for HMDB0031912 (Porric acid A)

INCHI for HMDB0031912 (Porric acid A)

Structure for HMDB0031912 (Porric acid A)

3D Structure for HMDB0031912 (Porric acid A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra