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Showing metabocard for Trimesic acid (HMDB0259234)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:43:53 UTC
Update Date2021-09-26 23:16:39 UTC
HMDB IDHMDB0259234
Secondary Accession NumbersNone
Metabolite Identification
Common NameTrimesic acid
DescriptionTrimesic acid, also known as trimesinate, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review a small amount of articles have been published on Trimesic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trimesic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trimesic 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259234 (Trimesic acid)

TMM
  Mrv0541 02241214132D          

 15 15  0  0  0  0            999 V2000
    0.7555    0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -2.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -2.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    0.4713    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
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
M  END
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3D MOL for HMDB0259234 (Trimesic acid)

HMDB0259234
     RDKit          3D
Trimesic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.7543    3.5396   -0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    2.4387   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399    2.4724   -1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    1.2060   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    1.2385    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    0.1026    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    0.2222    1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    1.3529    2.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -0.9579    2.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -1.0948    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054   -1.1911   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -2.4796   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -3.5349   -0.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377   -2.5884   -1.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -0.0219   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840    2.9924   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    2.2147    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963   -1.6541    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -2.0134    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -2.1257   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -0.1180   -1.2722 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  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15  4  1  0
  3 16  1  0
  5 17  1  0
  9 18  1  0
 10 19  1  0
 14 20  1  0
 15 21  1  0
M  END
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3D SDF for HMDB0259234 (Trimesic acid)

TMM
  Mrv0541 02241214132D          

 15 15  0  0  0  0            999 V2000
    0.7555    0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -2.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -2.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    0.4713    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
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259234

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)

> <INCHI_KEY>
QMKYBPDZANOJGF-UHFFFAOYSA-N

> <FORMULA>
C9H6O6

> <MOLECULAR_WEIGHT>
210.1403

> <EXACT_MASS>
210.016437924

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.343764152963267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzene-1,3,5-tricarboxylic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.9459945399999998

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.8489739181782303

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1433829794274604

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
47.826600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimesic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0259234 (Trimesic acid)

HMDB0259234
     RDKit          3D
Trimesic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.7543    3.5396   -0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    2.4387   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399    2.4724   -1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    1.2060   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    1.2385    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    0.1026    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    0.2222    1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    1.3529    2.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -0.9579    2.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -1.0948    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054   -1.1911   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -2.4796   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -3.5349   -0.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377   -2.5884   -1.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -0.0219   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840    2.9924   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    2.2147    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963   -1.6541    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -2.0134    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -2.1257   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -0.1180   -1.2722 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  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15  4  1  0
  3 16  1  0
  5 17  1  0
  9 18  1  0
 10 19  1  0
 14 20  1  0
 15 21  1  0
M  END
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PDB for HMDB0259234 (Trimesic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TMM                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.410   0.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.410  -0.660   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.077  -1.430   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.257  -0.660   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.257   0.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.077   1.650   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.744   1.650   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.077  -2.970   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.591   1.650   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.744   3.190   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.078   0.880   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.410  -3.740   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.257  -3.740   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.591   3.190   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.924   0.880   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    1   10   11                                                  
CONECT    8    3   12   13                                                  
CONECT    9    5   14   15                                                  
CONECT   10    7                                                            
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15    9                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0259234 (Trimesic acid)

COMPND    HMDB0259234
HETATM    1  O1  UNL     1      -0.754   3.540  -0.187  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.203   2.439  -0.597  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.340   2.472  -1.375  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.517   1.206  -0.239  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.615   1.239   0.543  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.300   0.103   0.908  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.483   0.222   1.732  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.889   1.353   2.116  1.00  0.00           O  
HETATM    9  O4  UNL     1       3.145  -0.958   2.079  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.823  -1.095   0.470  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.305  -1.191  -0.314  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.805  -2.480  -0.776  1.00  0.00           C  
HETATM   13  O5  UNL     1      -0.204  -3.535  -0.460  1.00  0.00           O  
HETATM   14  O6  UNL     1      -1.938  -2.588  -1.565  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.971  -0.022  -0.664  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.184   2.992  -1.097  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.962   2.215   0.871  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.296  -1.654   1.343  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.357  -2.013   0.753  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.808  -2.126  -1.293  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.843  -0.118  -1.272  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5    5   15
CONECT    5    6   17
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT    9   18
CONECT   10   11   19
CONECT   11   12   15   15
CONECT   12   13   13   14
CONECT   14   20
CONECT   15   21
END
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SMILES for HMDB0259234 (Trimesic acid)

OC(=O)C1=CC(=CC(=C1)C(O)=O)C(O)=O
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INCHI for HMDB0259234 (Trimesic acid)

InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,3,5-BENZENETRICARBOXYLIC ACIDChEBI
1,3,5-TricarboxybenzeneChEBI
5-Carboxyisophthalic acidChEBI
Trimesinic acidChEBI
Trimesitinic acidChEBI
1,3,5-BENZENETRICARBOXYLateGenerator
5-CarboxyisophthalateGenerator
TrimesinateGenerator
TrimesitinateGenerator
TrimesateGenerator
Trimesic acidChEBI
Benzene-1,3,5-carboxylic acidMeSH
Trimesic acid, trisodium saltMeSH
Trimesic acid, monosodium saltMeSH
Benzene-1,3,5-tricarboxylateGenerator
Chemical FormulaC9H6O6
Average Molecular Weight210.1403
Monoisotopic Molecular Weight210.016437924
IUPAC Namebenzene-1,3,5-tricarboxylic acid
Traditional Nametrimesic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(=CC(=C1)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
InChI KeyQMKYBPDZANOJGF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic 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
logP0.87ALOGPS
logP0.95ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.14ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.83 m³·mol⁻¹ChemAxon
Polarizability18.34 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]+141.54730932474
DeepCCS[M-H]-139.15130932474
DeepCCS[M-2H]-173.20730932474
DeepCCS[M+Na]+147.80230932474
AllCCS[M+H]+144.132859911
AllCCS[M+H-H2O]+140.132859911
AllCCS[M+NH4]+147.832859911
AllCCS[M+Na]+148.932859911
AllCCS[M-H]-138.132859911
AllCCS[M+Na-2H]-138.432859911
AllCCS[M+HCOO]-138.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Trimesic acidOC(=O)C1=CC(=CC(=C1)C(O)=O)C(O)=O3270.4Standard polar33892256
Trimesic acidOC(=O)C1=CC(=CC(=C1)C(O)=O)C(O)=O1545.9Standard non polar33892256
Trimesic acidOC(=O)C1=CC(=CC(=C1)C(O)=O)C(O)=O1984.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Trimesic acid EI-B (Non-derivatized)splash10-0296-9420000000-71690f781c3736b430e72017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trimesic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0296-1950000000-16acb81886805b0d29e82021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trimesic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trimesic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trimesic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trimesic acid GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trimesic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trimesic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trimesic acid GC-MS (TBDMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimesic acid 10V, Positive-QTOFsplash10-03di-0090000000-e69f5a08aec4662802802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimesic acid 20V, Positive-QTOFsplash10-03di-0290000000-61ead8bedfa3fd324b3f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimesic acid 40V, Positive-QTOFsplash10-0300-0920000000-181f855491571bc037d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimesic acid 10V, Negative-QTOFsplash10-0a4i-0390000000-67e7c3107c2781ba75bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimesic acid 20V, Negative-QTOFsplash10-066r-0950000000-0fa5e505a5f1c9ee93962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimesic acid 40V, Negative-QTOFsplash10-00xr-2910000000-80dd70648c298af7eb812016-08-03Wishart 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 IDDB08632
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00053333
Chemspider ID10665
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTrimesic_acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID46032
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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 ]