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Showing metabocard for 2-Methoxybenzoic acid (HMDB0032604)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:50:44 UTC
Update Date2023-02-21 17:22:27 UTC
HMDB IDHMDB0032604
Secondary Accession Numbers
  • HMDB32604
Metabolite Identification
Common Name2-Methoxybenzoic acid
Description2-Methoxybenzoic acid, also known as 2-methoxybenzoate or O-anisic acid, belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group. 2-Methoxybenzoic acid has been detected, but not quantified in, several different foods, such as sugar apples (Annona squamosa), cereals and cereal products, fruits, cowpeas (Vigna unguiculata), and other cereal product. This could make 2-methoxybenzoic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Methoxybenzoic acid.
Structure
Data?1677000147
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032604 (2-Methoxybenzoic acid)


  Mrv0541 05061306352D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    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
    1.4289    0.0000    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
    1.4289    0.8250    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    1.2375    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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
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3D MOL for HMDB0032604 (2-Methoxybenzoic acid)

HMDB0032604
     RDKit          3D
2-Methoxybenzoic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.1059   -1.9282    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -0.5782    0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -0.3317    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -1.3518   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -1.0261   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    0.2753   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    1.2793   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    0.9791   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116    2.0274    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    1.8015    0.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    3.3388   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -2.0404    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -2.4732    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669   -2.4586   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -2.3691   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   -1.8324   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027    0.5007   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006    2.3180   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    3.8694    0.7396 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
 11 19  1  0
M  END
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3D SDF for HMDB0032604 (2-Methoxybenzoic acid)


  Mrv0541 05061306352D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    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
    1.4289    0.0000    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
    1.4289    0.8250    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    1.2375    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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032604

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)

> <INCHI_KEY>
ILUJQPXNXACGAN-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.78169561375502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxybenzoic acid

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.4731574583333336

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7270812043190795

> <JCHEM_PKA_STRONGEST_BASIC>
-4.890269112323763

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
39.7774

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-anisic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032604 (2-Methoxybenzoic acid)

HMDB0032604
     RDKit          3D
2-Methoxybenzoic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.1059   -1.9282    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -0.5782    0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -0.3317    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -1.3518   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -1.0261   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    0.2753   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    1.2793   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    0.9791   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116    2.0274    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    1.8015    0.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    3.3388   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -2.0404    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -2.4732    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669   -2.4586   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -2.3691   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   -1.8324   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027    0.5007   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006    2.3180   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    3.8694    0.7396 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0032604 (2-Methoxybenzoic acid)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7    8                                                  
CONECT    7    5    6   11                                                  
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1    7                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0032604 (2-Methoxybenzoic acid)

COMPND    HMDB0032604
HETATM    1  C1  UNL     1       2.106  -1.928   0.326  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.682  -0.578   0.235  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.335  -0.332   0.022  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.586  -1.352  -0.102  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.910  -1.026  -0.313  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.359   0.275  -0.407  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.421   1.279  -0.280  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.081   0.979  -0.067  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.912   2.027   0.067  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.126   1.802   0.259  1.00  0.00           O  
HETATM   11  O3  UNL     1       0.490   3.339  -0.023  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.194  -2.040   0.355  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.584  -2.473   1.151  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.767  -2.459  -0.612  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.223  -2.369  -0.027  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.605  -1.832  -0.406  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.403   0.501  -0.573  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.701   2.318  -0.343  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.093   3.869   0.740  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   19
END
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SMILES for HMDB0032604 (2-Methoxybenzoic acid)

COC1=CC=CC=C1C(O)=O
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INCHI for HMDB0032604 (2-Methoxybenzoic acid)

InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Anisic acidChEBI
2-Methoxy-benzoic acidChEBI
O-Anisic acidChEBI
O-Methoxybenzoic acidChEBI
Ortho-methoxybenzoic acidChEBI
Salicylic acid methyl etherChEBI
2-AnisateGenerator
2-Methoxy-benzoateGenerator
O-AnisateGenerator
O-MethoxybenzoateGenerator
Ortho-methoxybenzoateGenerator
Salicylate methyl etherGenerator
2-MethoxybenzoateGenerator
2-Methoxybenzoic acid, sodium saltMeSH
BENZOIC ACID,2-methoxyHMDB
FEMA 3943HMDB
O-Anisic acid, 8ciHMDB
O-Methoxy benzoic acidHMDB
O-Methylsalicylic acidHMDB
O-MethylsalicylateGenerator
2-Methoxybenzoic acidMeSH
Chemical FormulaC8H8O3
Average Molecular Weight152.1473
Monoisotopic Molecular Weight152.047344122
IUPAC Name2-methoxybenzoic acid
Traditional Nameo-anisic acid
CAS Registry Number579-75-9
SMILES
COC1=CC=CC=C1C(O)=O
InChI Identifier
InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
InChI KeyILUJQPXNXACGAN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentO-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • O-methoxybenzoic acid or derivatives
  • Benzoic acid
  • Anisole
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point106 °CNot Available
Boiling Point279.00 to 280.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5 mg/mL at 30 °CNot Available
LogP1.59Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.01 g/LALOGPS
logP1.67ALOGPS
logP1.47ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.73ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.78 m³·mol⁻¹ChemAxon
Polarizability14.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.131661259
DarkChem[M-H]-131.10831661259
DeepCCS[M+H]+130.99530932474
DeepCCS[M-H]-127.25330932474
DeepCCS[M-2H]-164.19930932474
DeepCCS[M+Na]+139.55730932474
AllCCS[M+H]+131.532859911
AllCCS[M+H-H2O]+126.932859911
AllCCS[M+NH4]+135.832859911
AllCCS[M+Na]+137.032859911
AllCCS[M-H]-127.432859911
AllCCS[M+Na-2H]-128.732859911
AllCCS[M+HCOO]-130.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.44 minutes32390414
Predicted by Siyang on May 30, 202211.2235 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.61 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid38.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1538.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid382.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid135.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid235.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid128.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid406.4 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 Acid502.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)123.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid909.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid349.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1058.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid283.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid358.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate415.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA321.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water91.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methoxybenzoic acidCOC1=CC=CC=C1C(O)=O2295.0Standard polar33892256
2-Methoxybenzoic acidCOC1=CC=CC=C1C(O)=O1321.0Standard non polar33892256
2-Methoxybenzoic acidCOC1=CC=CC=C1C(O)=O1437.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methoxybenzoic acid,1TMS,isomer #1COC1=CC=CC=C1C(=O)O[Si](C)(C)C1465.3Semi standard non polar33892256
2-Methoxybenzoic acid,1TBDMS,isomer #1COC1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C1694.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methoxybenzoic acid EI-B (Non-derivatized)splash10-0pki-9600000000-fbe367b85c1ed8dc75aa2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methoxybenzoic acid EI-B (Non-derivatized)splash10-0pki-9600000000-fbe367b85c1ed8dc75aa2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zgr-6900000000-a3ee33481c72ea8b2e882017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxybenzoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-9420000000-3dc31e496fbaeb3ac3bf2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxybenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxybenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid LC-ESI-QTOF , positive-QTOFsplash10-000i-0900000000-2ec02738512fec538d472017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid LC-ESI-QTOF , positive-QTOFsplash10-000i-3900000000-d6fc6b20fe7614a09f5c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid LC-ESI-QTOF , positive-QTOFsplash10-004l-9000000000-616484432f9d11c3ac1e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid LC-ESI-QTOF , positive-QTOFsplash10-0ikc-9000000000-d2000913539e4a48bd802017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid LC-ESI-QTOF , positive-QTOFsplash10-000i-0900000000-12ccf8ba5a601f24ec992017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid LC-ESI-QTOF , positive-QTOFsplash10-000i-0900000000-6aea479dc8cb85208bc72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid LC-ESI-QTOF , positive-QTOFsplash10-000i-0900000000-cfade89e06a07686d38a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-03695276db5701bc19762017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-e0698fddeefa01c9865a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-b29a23c8ebbae598f1432017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-7406abcc953b6b810b162017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid 40V, Positive-QTOFsplash10-004l-9000000000-87925ef9b6224769d4f72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid 40V, Positive-QTOFsplash10-004l-9000000000-616484432f9d11c3ac1e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid 55V, Positive-QTOFsplash10-0ikc-9000000000-d6971f5d797c060b06f52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid 35V, Positive-QTOFsplash10-000i-0900000000-6e298c1c83c366aa6a162021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid 25V, Positive-QTOFsplash10-000i-3900000000-d6fc6b20fe7614a09f5c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid 15V, Positive-QTOFsplash10-000i-0900000000-2ec02738512fec538d472021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid 10V, Positive-QTOFsplash10-000i-0900000000-0ff5903fa18480ff48de2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxybenzoic acid 15V, Positive-QTOFsplash10-000i-0900000000-35223e7d1839ad857e1b2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxybenzoic acid 10V, Positive-QTOFsplash10-0udi-0900000000-8b12afbeeb635686fe9e2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxybenzoic acid 20V, Positive-QTOFsplash10-0udi-0900000000-c4f59c065297775b6bd22015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxybenzoic acid 40V, Positive-QTOFsplash10-0udi-9200000000-b8ba4fc1f6366c6a4e3c2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxybenzoic acid 10V, Negative-QTOFsplash10-0zfr-0900000000-d7d003cd059bac93e8502015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxybenzoic acid 20V, Negative-QTOFsplash10-0a4i-1900000000-f5f063192382e0bba5452015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxybenzoic acid 40V, Negative-QTOFsplash10-0a6r-9400000000-3ba06e7b78fa225f347f2015-05-27Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.692 +/- 0.319 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.717 +/- 0.23 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified1.212 +/- 0.327 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified2.211 +/- 1.052 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.355 +/- 0.115 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.49 +/- 0.133 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.426 +/- 0.111 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.56 +/- 0.125 uMAdult (>18 years old)Male
Normal		 details
UrineDetected and Quantified0.085 +/- 0.014 umol/mmol creatinineAdult (>18 years old)Male
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010544
KNApSAcK IDC00034769
Chemspider ID10892
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkO-Methoxybenzoic_acid
METLIN IDNot Available
PubChem Compound11370
PDB IDNot Available
ChEBI ID421840
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1056551
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
2-Methoxybenzoic acid → 3,4,5-trihydroxy-6-(2-methoxybenzoyloxy)oxane-2-carboxylic aciddetails
Enzyme Details
2. Glycine N-acyltransferase
General function:
Involved in glycine N-acyltransferase activity
Specific function:
Mitochondrial acyltransferase which transfers an acyl group to the N-terminus of glycine and glutamine, although much less efficiently. Can conjugate numerous substrates to form a variety of N-acylglycines, with a preference for benzoyl-CoA over phenylacetyl-CoA as acyl donors. Thereby detoxify xenobiotics, such as benzoic acid or salicylic acid, and endogenous organic acids, such as isovaleric acid.
Gene Name:
GLYAT
Uniprot ID:
Q6IB77
Molecular weight:
18506.33
Reactions
2-Methoxybenzoic acid → 2-{[hydroxy(2-methoxyphenyl)methylidene]amino}acetic aciddetails