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Showing metabocard for 3-Methoxysalicylic acid (HMDB0059713)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-01-09 12:11:21 UTC
Update Date2023-02-21 17:29:14 UTC
HMDB IDHMDB0059713
Secondary Accession Numbers
  • HMDB59713
Metabolite Identification
Common Name3-Methoxysalicylic acid
Description3-Methoxysalicylic acid, also known as O-vanillic acid or O-vanillate, 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. 3-Methoxysalicylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3-Methoxysalicylic acid has been detected, but not quantified in, evening primroses. This could make 3-methoxysalicylic acid a potential biomarker for the consumption of these foods. 3-Methoxysalicylic acid (CAS Number 877-22-5) is a beige fine crystalline powder.
Structure
Data?1677000554
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059713 (3-Methoxysalicylic acid)


  Mrv0541 02241220002D          

 12 12  0  0  0  0            999 V2000
   -0.0417    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    1.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    0.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -0.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0059713 (3-Methoxysalicylic acid)

HMDB0059713
     RDKit          3D
3-Methoxysalicylic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.3417    0.0021    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    0.5047    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    0.0490    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079   -0.8926   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -1.3079   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -0.7899   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.1742   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    0.6952    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    1.5528    1.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    0.2754   -0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    0.5975    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.5295    1.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -1.0358    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    0.6615    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290   -0.0836   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -1.2997   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   -2.0507   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589   -1.0959   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    0.4482   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013    2.0658    2.0572 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 12  1  0
 11  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
 10 19  1  0
 12 20  1  0
M  END
Download

3D SDF for HMDB0059713 (3-Methoxysalicylic acid)


  Mrv0541 02241220002D          

 12 12  0  0  0  0            999 V2000
   -0.0417    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    1.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    0.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -0.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059713

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)

> <INCHI_KEY>
AUZQQIPZESHNMG-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.1467

> <EXACT_MASS>
168.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.729063203787003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-methoxybenzoic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.8195921366666663

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.589185949007934

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5535481957657793

> <JCHEM_PKA_STRONGEST_BASIC>
-4.900310338326878

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
41.758300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxysalicyclic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059713 (3-Methoxysalicylic acid)

HMDB0059713
     RDKit          3D
3-Methoxysalicylic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.3417    0.0021    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    0.5047    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    0.0490    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079   -0.8926   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -1.3079   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -0.7899   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.1742   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    0.6952    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    1.5528    1.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    0.2754   -0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    0.5975    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.5295    1.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -1.0358    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    0.6615    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290   -0.0836   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -1.2997   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   -2.0507   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589   -1.0959   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    0.4482   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013    2.0658    2.0572 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 12  1  0
 11  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
 10 19  1  0
 12 20  1  0
M  END
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PDB for HMDB0059713 (3-Methoxysalicylic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.078   3.468   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.309   2.697   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.309   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.697   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.697  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.309  -1.926   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.078  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.078   0.385   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.309   1.155   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.309  -3.468   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.309  -1.926   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.697  -1.155   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    3    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    7   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0059713 (3-Methoxysalicylic acid)

COMPND    HMDB0059713
HETATM    1  C1  UNL     1      -3.342   0.002   0.764  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.043   0.505   1.028  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.954   0.049   0.309  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.008  -0.893  -0.689  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.115  -1.308  -1.371  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.347  -0.790  -1.076  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.434   0.174  -0.061  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.762   0.695   0.216  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.921   1.553   1.102  1.00  0.00           O  
HETATM   10  O3  UNL     1       3.867   0.275  -0.467  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.297   0.598   0.633  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.332   1.529   1.624  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.461  -1.036   1.176  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.132   0.662   1.163  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.529  -0.084  -0.328  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.000  -1.300  -0.915  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.036  -2.051  -2.150  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.259  -1.096  -1.597  1.00  0.00           H  
HETATM   19  H7  UNL     1       4.098   0.448  -1.417  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.001   2.066   2.057  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8   11   11
CONECT    8    9    9   10
CONECT   10   19
CONECT   11   12
CONECT   12   20
END
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SMILES for HMDB0059713 (3-Methoxysalicylic acid)

COC1=CC=CC(C(O)=O)=C1O
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INCHI for HMDB0059713 (3-Methoxysalicylic acid)

InChI=1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
O-Vanillic acidChEBI
O-VanillateGenerator
3-MethoxysalicylateGenerator
2-Hydroxy-3-methoxybenzoic acidHMDB
2-Hydroxy-3-methoxybenzoateGenerator
Chemical FormulaC8H8O4
Average Molecular Weight168.1467
Monoisotopic Molecular Weight168.042258744
IUPAC Name2-hydroxy-3-methoxybenzoic acid
Traditional Name3-methoxysalicyclic acid
CAS Registry Number877-22-5
SMILES
COC1=CC=CC(C(O)=O)=C1O
InChI Identifier
InChI=1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)
InChI KeyAUZQQIPZESHNMG-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
  • Salicylic acid
  • Salicylic acid or derivatives
  • Hydroxybenzoic acid
  • Methoxyphenol
  • Benzoic acid
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Vinylogous acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility3.86 g/LALOGPS
logP1.87ALOGPS
logP1.82ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)2.55ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.76 m³·mol⁻¹ChemAxon
Polarizability15.73 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
DarkChem[M+H]+136.2831661259
DarkChem[M-H]-135.44931661259
DeepCCS[M+H]+135.62630932474
DeepCCS[M-H]-132.5830932474
DeepCCS[M-2H]-169.58130932474
DeepCCS[M+Na]+144.73430932474
AllCCS[M+H]+135.832859911
AllCCS[M+H-H2O]+131.432859911
AllCCS[M+NH4]+139.932859911
AllCCS[M+Na]+141.132859911
AllCCS[M-H]-131.632859911
AllCCS[M+Na-2H]-132.632859911
AllCCS[M+HCOO]-133.832859911

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, 2022.3.6 minutes32390414
Predicted by Siyang on May 30, 202210.3492 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.43 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1365.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid330.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid109.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid196.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid91.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid393.3 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 Acid475.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)120.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid828.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid330.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1007.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid251.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid359.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate502.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA229.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water160.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methoxysalicylic acidCOC1=CC=CC(C(O)=O)=C1O2659.0Standard polar33892256
3-Methoxysalicylic acidCOC1=CC=CC(C(O)=O)=C1O1497.0Standard non polar33892256
3-Methoxysalicylic acidCOC1=CC=CC(C(O)=O)=C1O1569.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methoxysalicylic acid,1TMS,isomer #1COC1=CC=CC(C(=O)O[Si](C)(C)C)=C1O1582.6Semi standard non polar33892256
3-Methoxysalicylic acid,1TMS,isomer #2COC1=CC=CC(C(=O)O)=C1O[Si](C)(C)C1668.1Semi standard non polar33892256
3-Methoxysalicylic acid,2TMS,isomer #1COC1=CC=CC(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C1702.6Semi standard non polar33892256
3-Methoxysalicylic acid,1TBDMS,isomer #1COC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1O1842.2Semi standard non polar33892256
3-Methoxysalicylic acid,1TBDMS,isomer #2COC1=CC=CC(C(=O)O)=C1O[Si](C)(C)C(C)(C)C1922.3Semi standard non polar33892256
3-Methoxysalicylic acid,2TBDMS,isomer #1COC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2173.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Methoxysalicylic acid EI-B (Non-derivatized)splash10-0g4i-0900000000-6c062178ed4c1c680d3e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methoxysalicylic acid EI-B (Non-derivatized)splash10-0g4i-0900000000-6c062178ed4c1c680d3e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxysalicylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0g4i-3900000000-5e54c3714d2e7a9befd82017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxysalicylic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00di-8390000000-6e3e2e42aa8eabde97c12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxysalicylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxysalicylic acid 10V, Positive-QTOFsplash10-014i-0900000000-85845ccd3d65e6ff76992016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxysalicylic acid 20V, Positive-QTOFsplash10-0g4i-0900000000-9fd06257f865a7e1a8082016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxysalicylic acid 40V, Positive-QTOFsplash10-0udi-9400000000-1e3b713b8b16d20f91b82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxysalicylic acid 10V, Negative-QTOFsplash10-01b9-0900000000-d400f8e246374ba5e1e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxysalicylic acid 20V, Negative-QTOFsplash10-05fr-1900000000-2ce1148fc92ff320e6382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxysalicylic acid 40V, Negative-QTOFsplash10-0a4i-8900000000-50427ff925d936d3bd892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxysalicylic acid 10V, Negative-QTOFsplash10-014j-0900000000-9d84544044106bae91cc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxysalicylic acid 20V, Negative-QTOFsplash10-0a4i-0900000000-6bb365242e668fa976d62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxysalicylic acid 40V, Negative-QTOFsplash10-0a4i-8900000000-6642ad5d547d72a11d9a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxysalicylic acid 10V, Positive-QTOFsplash10-0udi-0900000000-236d9b158189fb128c942021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxysalicylic acid 20V, Positive-QTOFsplash10-0uk9-3900000000-dee1b1121f73870ebb862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxysalicylic acid 40V, Positive-QTOFsplash10-0udi-9200000000-fc84b481d6d8383938ce2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012172
KNApSAcK IDNot Available
Chemspider ID63328
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70140
PDB IDNot Available
ChEBI ID68496
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. Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]