Hmdb loader

Showing metabocard for Pyromellitic Acid (HMDB0256992)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:38:02 UTC
Update Date2022-11-23 22:29:18 UTC
HMDB IDHMDB0256992
Secondary Accession NumbersNone
Metabolite Identification
Common NamePyromellitic Acid
DescriptionPyromellitic Acid, also known as pyromellitate, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review a significant number of articles have been published on Pyromellitic Acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyromellitic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyromellitic Acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256992 (Pyromellitic Acid)

PMA
  Mrv0541 02231216262D          

 18 18  0  0  0  0            999 V2000
    0.6434    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    0.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    0.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256992 (Pyromellitic Acid)

HMDB0256992
     RDKit          3D
PYROMELLITIC ACID
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.3651   -1.5704    0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -1.7835    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -3.1224    0.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -0.8087    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -1.2773    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -0.4854    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -1.1470    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.6281   -0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -2.5317    0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    0.8341   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    1.7384   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    1.4748   -0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    3.0801   -0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    1.3393   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    0.5209   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    1.0945   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    0.5392    0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394    2.4786   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -3.6788    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339   -2.3323    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -3.1480   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    3.8436   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    2.4018   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161    3.1684    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 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
 16 17  2  0
 16 18  1  0
 15  4  1  0
  3 19  1  0
  5 20  1  0
  9 21  1  0
 13 22  1  0
 14 23  1  0
 18 24  1  0
M  END
Download

3D SDF for HMDB0256992 (Pyromellitic Acid)

PMA
  Mrv0541 02231216262D          

 18 18  0  0  0  0            999 V2000
    0.6434    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    0.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    0.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256992

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC(C(O)=O)=C(C=C1C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
CYIDZMCFTVVTJO-UHFFFAOYSA-N

> <FORMULA>
C10H6O8

> <MOLECULAR_WEIGHT>
254.1498

> <EXACT_MASS>
254.006267168

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.34789111843894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzene-1,2,4,5-tetracarboxylic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.6035774479999999

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.9337820447367418

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9656530440800761

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
55.082800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyromellitic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256992 (Pyromellitic Acid)

HMDB0256992
     RDKit          3D
PYROMELLITIC ACID
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.3651   -1.5704    0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -1.7835    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -3.1224    0.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -0.8087    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -1.2773    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -0.4854    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -1.1470    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.6281   -0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -2.5317    0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    0.8341   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    1.7384   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    1.4748   -0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    3.0801   -0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    1.3393   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    0.5209   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    1.0945   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    0.5392    0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394    2.4786   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -3.6788    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339   -2.3323    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -3.1480   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    3.8436   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    2.4018   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161    3.1684    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 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
 16 17  2  0
 16 18  1  0
 15  4  1  0
  3 19  1  0
  5 20  1  0
  9 21  1  0
 13 22  1  0
 14 23  1  0
 18 24  1  0
M  END
Download

PDB for HMDB0256992 (Pyromellitic Acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PMA                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       1.201   0.582   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.201  -0.958   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.133   1.352   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.466  -0.958   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.466   0.582   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.133  -1.728   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.800  -1.728   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.800   1.352   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.535   1.352   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.535  -1.728   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.868   0.582   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.535   2.892   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.535  -3.268   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.868  -0.958   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.800  -3.268   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.134  -0.958   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.134   0.582   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.800   2.892   0.000  0.00  0.00           O+0
CONECT    1    2    3    9                                                  
CONECT    2    1    6   10                                                  
CONECT    3    1    5                                                       
CONECT    4    5    6    7                                                  
CONECT    5    3    4    8                                                  
CONECT    6    2    4                                                       
CONECT    7    4   15   16                                                  
CONECT    8    5   17   18                                                  
CONECT    9    1   11   12                                                  
CONECT   10    2   13   14                                                  
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
CONECT   15    7                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    8                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END
Download

3D PDB for HMDB0256992 (Pyromellitic Acid)

COMPND    HMDB0256992
HETATM    1  O1  UNL     1      -3.365  -1.570   0.560  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.168  -1.784   0.525  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.801  -3.122   0.781  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.138  -0.809   0.251  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.178  -1.277   0.262  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.275  -0.485   0.022  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.578  -1.147   0.074  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.673  -0.628  -0.108  1.00  0.00           O  
HETATM    9  O4  UNL     1       2.604  -2.532   0.363  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.056   0.834  -0.240  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.157   1.738  -0.503  1.00  0.00           C  
HETATM   12  O5  UNL     1       3.365   1.475  -0.529  1.00  0.00           O  
HETATM   13  O6  UNL     1       1.795   3.080  -0.761  1.00  0.00           O  
HETATM   14  C8  UNL     1      -0.220   1.339  -0.261  1.00  0.00           C  
HETATM   15  C9  UNL     1      -1.333   0.521  -0.015  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.647   1.095  -0.047  1.00  0.00           C  
HETATM   17  O7  UNL     1      -3.709   0.539   0.140  1.00  0.00           O  
HETATM   18  O8  UNL     1      -2.739   2.479  -0.331  1.00  0.00           O  
HETATM   19  H1  UNL     1      -1.355  -3.679   0.061  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.334  -2.332   0.473  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.071  -3.148  -0.265  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.322   3.844  -0.359  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.417   2.402  -0.471  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.516   3.168   0.378  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5    5   15
CONECT    5    6   20
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT    9   21
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   13   22
CONECT   14   15   15   23
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   24
END
Download

SMILES for HMDB0256992 (Pyromellitic Acid)

OC(=O)C1=CC(C(O)=O)=C(C=C1C(O)=O)C(O)=O
Download

INCHI for HMDB0256992 (Pyromellitic Acid)

InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
PyromellitateGenerator
1245-Benzenetetracarboxylic acidChEMBL
1245-BenzenetetracarboxylateGenerator
Pyromellitic acid, cesium (3+) salt, (3:4)MeSH
Pyromellitic acid, maganese saltMeSH
Pyromellitic acid, monosodium saltMeSH
Pyromellitic acid, dinickel (2+) saltMeSH
Pyromellitic acid, potassium saltMeSH
Pyromellitic acid, monoammonium saltMeSH
Pyromellitic acid, thorium (4+) saltMeSH
Pyromellitic acid, cesium saltMeSH
Pyromellitic acid, cobalt saltMeSH
Pyromellitic acid, copper (2+) saltMeSH
Pyromellitic acid, dicopper (2+) saltMeSH
Pyromellitic acid, tetrasilver (1+) saltMeSH
Pyromellitic acid, tetrasodium saltMeSH
Chemical FormulaC10H6O8
Average Molecular Weight254.1498
Monoisotopic Molecular Weight254.006267168
IUPAC Namebenzene-1,2,4,5-tetracarboxylic acid
Traditional Namepyromellitic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(C(O)=O)=C(C=C1C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChI KeyCYIDZMCFTVVTJO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTetracarboxylic acids and derivatives
Direct ParentTetracarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tetracarboxylic acid or derivatives
  • Benzoic acid
  • Benzoic acid or derivatives
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.8ALOGPS
logP0.6ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)1.97ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area149.2 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.08 m³·mol⁻¹ChemAxon
Polarizability21.35 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+153.230932474
DeepCCS[M-H]-150.84330932474
DeepCCS[M-2H]-183.76630932474
DeepCCS[M+Na]+159.29430932474
AllCCS[M+H]+153.132859911
AllCCS[M+H-H2O]+149.432859911
AllCCS[M+NH4]+156.532859911
AllCCS[M+Na]+157.532859911
AllCCS[M-H]-147.132859911
AllCCS[M+Na-2H]-147.032859911
AllCCS[M+HCOO]-147.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PYROMELLITIC ACIDOC(=O)C1=CC(C(O)=O)=C(C=C1C(O)=O)C(O)=O3592.6Standard polar33892256
PYROMELLITIC ACIDOC(=O)C1=CC(C(O)=O)=C(C=C1C(O)=O)C(O)=O1694.6Standard non polar33892256
PYROMELLITIC ACIDOC(=O)C1=CC(C(O)=O)=C(C=C1C(O)=O)C(O)=O2328.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyromellitic Acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udu-1390000000-5ffa9befff3c92d6c1122021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyromellitic Acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyromellitic Acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyromellitic Acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyromellitic Acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyromellitic Acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyromellitic Acid GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyromellitic Acid GC-MS (TMS_4_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyromellitic Acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyromellitic Acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyromellitic Acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyromellitic Acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyromellitic Acid GC-MS (TBDMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyromellitic Acid GC-MS (TBDMS_4_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyromellitic Acid 10V, Positive-QTOFsplash10-0a4i-0090000000-9aa9280da5087917f0182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyromellitic Acid 20V, Positive-QTOFsplash10-0a4i-0090000000-c22200515352cc341f052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyromellitic Acid 40V, Positive-QTOFsplash10-07vi-0790000000-b92fb5cb7323a47971772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyromellitic Acid 10V, Negative-QTOFsplash10-0udi-0090000000-7cf01b61756514cd1d4f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyromellitic Acid 20V, Negative-QTOFsplash10-1000-0390000000-369d8dba4bad1afabf3f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyromellitic Acid 40V, Negative-QTOFsplash10-014i-0940000000-160b86e28c5d36728d692016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02749
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6695
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID45165
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1144621
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]