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Showing metabocard for 3,5-Dimethylbenzoic acid (HMDB0246063)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:06:10 UTC
Update Date2021-09-26 22:54:55 UTC
HMDB IDHMDB0246063
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,5-Dimethylbenzoic acid
Description3,5-Dimethylbenzoic acid, also known as mesitylenic acid or mesitylenate, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review a small amount of articles have been published on 3,5-Dimethylbenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,5-dimethylbenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,5-Dimethylbenzoic 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 HMDB0246063 (3,5-Dimethylbenzoic acid)


  Mrv1652309112101062D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
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3D MOL for HMDB0246063 (3,5-Dimethylbenzoic acid)

HMDB0246063
     RDKit          3D
3,5-Dimethylbenzoic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.5912   -2.3305    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -1.1351    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -1.2535    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -0.1331   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -0.2727   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    1.1013   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721    1.2837   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910    2.6036   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    3.6165   -0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528    2.7832   -0.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466    0.1298   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -2.1329   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -2.6045    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -3.2087   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -2.2412    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -1.2282   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    0.5372   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -0.0944    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    1.9767   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    2.4048    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    0.1978    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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3D SDF for HMDB0246063 (3,5-Dimethylbenzoic acid)


  Mrv1652309112101062D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246063

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=CC(C)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)

> <INCHI_KEY>
UMVOQQDNEYOJOK-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.177

> <EXACT_MASS>
150.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.257626436805513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dimethylbenzoic acid

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.657671502666666

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.077815031391422

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
43.3966

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoic acid, 3,5-dimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246063 (3,5-Dimethylbenzoic acid)

HMDB0246063
     RDKit          3D
3,5-Dimethylbenzoic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.5912   -2.3305    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -1.1351    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -1.2535    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -0.1331   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -0.2727   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    1.1013   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721    1.2837   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910    2.6036   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    3.6165   -0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528    2.7832   -0.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466    0.1298   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -2.1329   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -2.6045    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -3.2087   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -2.2412    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -1.2282   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    0.5372   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -0.0944    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    1.9767   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    2.4048    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    0.1978    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0246063 (3,5-Dimethylbenzoic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0246063 (3,5-Dimethylbenzoic acid)

COMPND    HMDB0246063
HETATM    1  C1  UNL     1      -1.591  -2.330   0.095  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.698  -1.135   0.031  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.685  -1.254   0.006  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.504  -0.133  -0.054  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.984  -0.273  -0.080  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.890   1.101  -0.086  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.472   1.284  -0.063  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.091   2.604  -0.099  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.351   3.616  -0.153  1.00  0.00           O  
HETATM   10  O2  UNL     1      -2.453   2.783  -0.076  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.247   0.130  -0.004  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.553  -2.133  -0.454  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.851  -2.605   1.126  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.137  -3.209  -0.395  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.133  -2.241   0.033  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.305  -1.228  -0.537  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.353   0.537  -0.763  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.374  -0.094   0.923  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.542   1.977  -0.133  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.994   2.405   0.667  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.332   0.198   0.017  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    6    6
CONECT    5   16   17   18
CONECT    6    7   19
CONECT    7    8   11   11
CONECT    8    9    9   10
CONECT   10   20
CONECT   11   21
END
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SMILES for HMDB0246063 (3,5-Dimethylbenzoic acid)

CC1=CC(=CC(C)=C1)C(O)=O
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INCHI for HMDB0246063 (3,5-Dimethylbenzoic acid)

InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Mesitylenic acidChEBI
MesitylenateGenerator
3,5-DimethylbenzoateGenerator
Chemical FormulaC9H10O2
Average Molecular Weight150.177
Monoisotopic Molecular Weight150.068079562
IUPAC Name3,5-dimethylbenzoic acid
Traditional Namebenzoic acid, 3,5-dimethyl-
CAS Registry NumberNot Available
SMILES
CC1=CC(=CC(C)=C1)C(O)=O
InChI Identifier
InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChI KeyUMVOQQDNEYOJOK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • M-xylene
  • Xylene
  • Benzoyl
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP2.27ALOGPS
logP2.66ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.4 m³·mol⁻¹ChemAxon
Polarizability16.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+132.97330932474
DeepCCS[M-H]-129.14530932474
DeepCCS[M-2H]-166.39130932474
DeepCCS[M+Na]+141.9330932474
AllCCS[M+H]+132.832859911
AllCCS[M+H-H2O]+128.532859911
AllCCS[M+NH4]+136.932859911
AllCCS[M+Na]+138.032859911
AllCCS[M-H]-127.832859911
AllCCS[M+Na-2H]-129.432859911
AllCCS[M+HCOO]-131.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.7315 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.58 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1578.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid427.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid159.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid280.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid176.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid528.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid600.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)139.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1058.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid426.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1297.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid341.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid385.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate421.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA290.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water65.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5-Dimethylbenzoic acidCC1=CC(=CC(C)=C1)C(O)=O2389.5Standard polar33892256
3,5-Dimethylbenzoic acidCC1=CC(=CC(C)=C1)C(O)=O1324.6Standard non polar33892256
3,5-Dimethylbenzoic acidCC1=CC(=CC(C)=C1)C(O)=O1396.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethylbenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zgi-1900000000-9d5f2db779286a4aeda42021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethylbenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethylbenzoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethylbenzoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylbenzoic acid 10V, Positive-QTOFsplash10-0a59-0900000000-3c5926470229e0a747662021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylbenzoic acid 20V, Positive-QTOFsplash10-0a4i-1900000000-5e366c435a6484a6bf752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylbenzoic acid 40V, Positive-QTOFsplash10-0a6r-9800000000-e6e48a6ba8bc6fc7eb062021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylbenzoic acid 10V, Negative-QTOFsplash10-0a4j-0900000000-8a14b3a18a1c1729851d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylbenzoic acid 20V, Negative-QTOFsplash10-0a4i-0900000000-861947f0491f909a25882021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethylbenzoic acid 40V, Negative-QTOFsplash10-0a4i-0900000000-861947f0491f909a25882021-10-12Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9929
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10356
PDB IDNot Available
ChEBI ID64821
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 ]