Hmdb loader

Showing metabocard for 3-Methoxybenzoic acid (HMDB0032606)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:50:45 UTC
Update Date2023-02-21 17:22:27 UTC
HMDB IDHMDB0032606
Secondary Accession Numbers
  • HMDB32606
Metabolite Identification
Common Name3-Methoxybenzoic acid
Description3-Methoxybenzoic acid, also known as 3-methoxybenzoate, belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. Based on a literature review a significant number of articles have been published on 3-Methoxybenzoic acid.
Structure
Data?1677000147
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032606 (3-Methoxybenzoic acid)


  Mrv0541 05061306352D          

 11 11  0  0  0  0            999 V2000
   -0.7145   -1.2375    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
    1.4289    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
    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  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
Download

3D MOL for HMDB0032606 (3-Methoxybenzoic acid)

HMDB0032606
     RDKit          3D
3-Methoxybenzoic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7147    1.4981   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    0.2198   -0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -0.2783   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -1.5653    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -2.1079    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -1.3455    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -0.0455    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    0.7492   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    1.9221   -0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    0.2135    0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334    0.4602   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    2.2082    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    1.4880   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087    1.8633   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -2.1410    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -3.1185    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219   -1.7133    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789    0.2252    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    1.4678   -0.5871 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  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11  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
 10 18  1  0
 11 19  1  0
M  END
Download

3D SDF for HMDB0032606 (3-Methoxybenzoic acid)


  Mrv0541 05061306352D          

 11 11  0  0  0  0            999 V2000
   -0.7145   -1.2375    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
    1.4289    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
    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  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>
HMDB0032606

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(=C1)C(O)=O

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

> <INCHI_KEY>
XHQZJYCNDZAGLW-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.938211867748345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxybenzoic acid

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.4731574583333336

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.839467936258407

> <JCHEM_PKA_STRONGEST_BASIC>
-4.834465876332513

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
39.7774

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-methoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032606 (3-Methoxybenzoic acid)

HMDB0032606
     RDKit          3D
3-Methoxybenzoic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7147    1.4981   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    0.2198   -0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -0.2783   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -1.5653    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -2.1079    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -1.3455    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -0.0455    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    0.7492   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    1.9221   -0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    0.2135    0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334    0.4602   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    2.2082    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    1.4880   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087    1.8633   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -2.1410    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -3.1185    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219   -1.7133    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789    0.2252    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    1.4678   -0.5871 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  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11  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
 10 18  1  0
 11 19  1  0
M  END
Download

PDB for HMDB0032606 (3-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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    6    7                                                       
CONECT    6    3    5    8                                                  
CONECT    7    4    5   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
Download

3D PDB for HMDB0032606 (3-Methoxybenzoic acid)

COMPND    HMDB0032606
HETATM    1  C1  UNL     1       2.715   1.498  -0.790  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.446   0.220  -0.311  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.183  -0.278  -0.040  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.020  -1.565   0.435  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.199  -2.108   0.718  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.331  -1.345   0.527  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.227  -0.046   0.053  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.426   0.749  -0.146  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.346   1.922  -0.573  1.00  0.00           O  
HETATM   10  O3  UNL     1      -3.665   0.213   0.137  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.033   0.460  -0.221  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.658   2.208   0.066  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.764   1.488  -1.192  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.009   1.863  -1.549  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.942  -2.141   0.574  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.264  -3.119   1.086  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.322  -1.713   0.732  1.00  0.00           H  
HETATM   18  H7  UNL     1      -4.079   0.225   1.080  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.087   1.468  -0.587  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8   11   11
CONECT    8    9    9   10
CONECT   10   18
CONECT   11   19
END
Download

SMILES for HMDB0032606 (3-Methoxybenzoic acid)

COC1=CC=CC(=C1)C(O)=O
Download

INCHI for HMDB0032606 (3-Methoxybenzoic acid)

InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-MethoxybenzoateGenerator
3-Methoxy-benzoic acidChEMBL, HMDB
3-Methoxy-benzoateGenerator, HMDB
3-Anisic acidHMDB, MeSH
BENZOIC ACID,3-methoxyHMDB
FEMA 3944HMDB
m-Anisic acidHMDB, MeSH
m-Anisic acid, 8ciHMDB
m-Methoxybenzoic acidHMDB
m-Methylsalicylic acidHMDB
Chemical FormulaC8H8O3
Average Molecular Weight152.1473
Monoisotopic Molecular Weight152.047344122
IUPAC Name3-methoxybenzoic acid
Traditional NameM-methoxybenzoic acid
CAS Registry Number586-38-9
SMILES
COC1=CC=CC(=C1)C(O)=O
InChI Identifier
InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChI KeyXHQZJYCNDZAGLW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentM-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • M-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point110.5 °CNot Available
Boiling Point170.00 to 172.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility1398 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.02Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.48 g/LALOGPS
logP1.61ALOGPS
logP1.47ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.84ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.78 m³·mol⁻¹ChemAxon
Polarizability14.94 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]+133.25931661259
DarkChem[M-H]-131.74231661259
DeepCCS[M+H]+128.52330932474
DeepCCS[M-H]-124.76130932474
DeepCCS[M-2H]-161.97330932474
DeepCCS[M+Na]+137.20730932474
AllCCS[M+H]+131.632859911
AllCCS[M+H-H2O]+127.132859911
AllCCS[M+NH4]+135.932859911
AllCCS[M+Na]+137.132859911
AllCCS[M-H]-128.632859911
AllCCS[M+Na-2H]-129.932859911
AllCCS[M+HCOO]-131.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methoxybenzoic acidCOC1=CC=CC(=C1)C(O)=O2552.1Standard polar33892256
3-Methoxybenzoic acidCOC1=CC=CC(=C1)C(O)=O1332.7Standard non polar33892256
3-Methoxybenzoic acidCOC1=CC=CC(=C1)C(O)=O1437.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methoxybenzoic acid,1TMS,isomer #1COC1=CC=CC(C(=O)O[Si](C)(C)C)=C11480.7Semi standard non polar33892256
3-Methoxybenzoic acid,1TBDMS,isomer #1COC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C11719.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Methoxybenzoic acid EI-B (Non-derivatized)splash10-0udi-3900000000-7661c4fb763d3d32a93a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methoxybenzoic acid EI-B (Non-derivatized)splash10-0udi-3900000000-7661c4fb763d3d32a93a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pc9-3900000000-5dde7826173a160054a32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxybenzoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-05g0-9730000000-76d5238ba897f478d4a22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-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 - 3-Methoxybenzoic acid LC-ESI-QTOF , positive-QTOFsplash10-0a4i-0900000000-e0c6a3f7aaa842aa4bad2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Methoxybenzoic acid LC-ESI-QTOF , positive-QTOFsplash10-0a4l-5900000000-a0afd60ad86f2abdcac12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Methoxybenzoic acid LC-ESI-QTOF , positive-QTOFsplash10-052f-9500000000-abf572c0a09b4666de1e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Methoxybenzoic acid LC-ESI-QTOF , positive-QTOFsplash10-0006-9300000000-6d3d537fa07182bf201c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Methoxybenzoic acid LC-ESI-QTOF , positive-QTOFsplash10-0006-9200000000-dadce70b2d50285cc1372017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Methoxybenzoic acid 50V, Positive-QTOFsplash10-0006-9200000000-065f395ffce09791de6e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Methoxybenzoic acid 10V, Positive-QTOFsplash10-0a4i-0900000000-e0c6a3f7aaa842aa4bad2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Methoxybenzoic acid 20V, Positive-QTOFsplash10-0a4l-5900000000-a0afd60ad86f2abdcac12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Methoxybenzoic acid 40V, Positive-QTOFsplash10-0006-9300000000-6d3d537fa07182bf201c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Methoxybenzoic acid 30V, Positive-QTOFsplash10-052f-9500000000-abf572c0a09b4666de1e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Methoxybenzoic acid 40V, Positive-QTOFsplash10-0006-9300000000-9fa719720d0a6ae2fd192021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Methoxybenzoic acid 50V, Positive-QTOFsplash10-0006-9200000000-dadce70b2d50285cc1372021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzoic acid 10V, Positive-QTOFsplash10-0udi-0900000000-80b30593065e68c755b42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzoic acid 20V, Positive-QTOFsplash10-0udi-0900000000-794859a5987c79f5ff7d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzoic acid 40V, Positive-QTOFsplash10-0udi-9100000000-670725344e31c004c9302016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzoic acid 10V, Negative-QTOFsplash10-0udi-0900000000-af74cdcefba99038e4862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzoic acid 20V, Negative-QTOFsplash10-0pb9-1900000000-1ceb43f15cf3056c4e0f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzoic acid 40V, Negative-QTOFsplash10-0a6r-9300000000-25d541ea168aa110de2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzoic acid 10V, Negative-QTOFsplash10-0a4i-0900000000-a837b6975cbd7c1a79ca2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzoic acid 20V, Negative-QTOFsplash10-0a4i-1900000000-d22d130da7710d8983282021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzoic acid 40V, Negative-QTOFsplash10-056r-9100000000-8166c4bfbc52e4d5b2942021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzoic acid 10V, Positive-QTOFsplash10-0a4i-0900000000-1ef1b4dd010d539407c92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzoic acid 20V, Positive-QTOFsplash10-0a4r-1900000000-0432035fbfa6850899832021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzoic acid 40V, Positive-QTOFsplash10-0udi-9100000000-3dfd710fcb32111db4c42021-09-24Wishart 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 Quantified1.444 +/- 1.369 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.053 +/- 0.018 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified3.049 +/- 1.606 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified3.626 +/- 1.66 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.053 +/- 0.01 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.033 +/- 0.007 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.12 +/- 0.01 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.068 +/- 0.049 uMAdult (>18 years old)Male
Normal		 details
UrineDetected and Quantified0.063 +/- 0.033 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 IDFDB010546
KNApSAcK IDC00035948
Chemspider ID10977
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAnisic acid
METLIN IDNot Available
PubChem Compound11461
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1056561
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
3-Methoxybenzoic acid → 3,4,5-trihydroxy-6-(3-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
3-Methoxybenzoic acid → 2-{[hydroxy(3-methoxyphenyl)methylidene]amino}acetic aciddetails