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Showing metabocard for Methyl 2-hydroxybenzoate (HMDB0034172)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 18:57:56 UTC
Update Date2023-02-21 17:23:59 UTC
HMDB IDHMDB0034172
Secondary Accession Numbers
  • HMDB34172
Metabolite Identification
Common NameMethyl 2-hydroxybenzoate
DescriptionMethyl 2-hydroxybenzoate, also known as methyl salicylate, 2-(methoxycarbonyl)phenol or 2-carbomethoxyphenol, belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. Methyl 2-hydroxybenzoate is a mint, peppermint, and wintergreen tasting compound. Methyl 2-hydroxybenzoate is found, on average, in the highest concentration within hyssops and bilberries. Methyl 2-hydroxybenzoate has also been detected, but not quantified, in several different foods, such as chinese cinnamons, tamarinds, tea, mushrooms, and roselles. Minor metabolism may occur in various tissues but hepatic metabolism constitutes the majority of metabolic processes of absorbed methyl salicylate. Methyl 2-hydroxybenzoate is a potentially toxic compound. Present in white wine, tea, porcini mushroom Boletus edulis, Bourbon vanilla, clary sage, red sage and fruits including cherry, apple, raspberry, papaya and plum. For acute joint and muscular pain, Methyl 2-hydroxybenzoate is used as a rubefacient and analgesic in deep heating liniments. This is thought to mask the underlying musculoskeletal pain and discomfort. Severe toxicity can result in acute lung injury, lethargy, coma, seizures, cerebral edema, and death. Counter-irritation is believed to cause a soothing sensation of warmth. Methyl salicylate plays a role as a signaling molecule in plants.
Structure
Data?1677000239
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034172 (Methyl 2-hydroxybenzoate)


  Mrv1652303202019012D          

 11 11  0  0  0  0            999 V2000
    6.7185   -6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -5.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -6.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -7.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -6.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -7.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -7.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4480   -6.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1604   -6.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7150   -5.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0034172 (Methyl 2-hydroxybenzoate)

HMDB0034172
     RDKit          3D
Methyl 2-hydroxybenzoate
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.5128    0.1652    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    0.4632    0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -0.5306    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -1.6997    0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535   -0.1334   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    1.2281   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    1.6706   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    0.7601   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -0.5828   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005   -1.0156   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -2.3775    0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    0.8196    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.8730    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172    0.4171   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633    1.9371   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    2.7399   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    1.1648   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441   -1.3034   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -2.8498    0.2170 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
M  END
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3D SDF for HMDB0034172 (Methyl 2-hydroxybenzoate)


  Mrv1652303202019012D          

 11 11  0  0  0  0            999 V2000
    6.7185   -6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -5.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -6.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -7.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -6.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -7.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -7.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4480   -6.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1604   -6.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7150   -5.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034172

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
OSWPMRLSEDHDFF-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.982038591572135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.3231574583333336

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.722685015540604

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287418929758233

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
40.0642

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl salicylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034172 (Methyl 2-hydroxybenzoate)

HMDB0034172
     RDKit          3D
Methyl 2-hydroxybenzoate
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.5128    0.1652    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    0.4632    0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -0.5306    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -1.6997    0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535   -0.1334   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    1.2281   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    1.6706   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    0.7601   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -0.5828   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005   -1.0156   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -2.3775    0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    0.8196    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.8730    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172    0.4171   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633    1.9371   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    2.7399   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    1.1648   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441   -1.3034   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -2.8498    0.2170 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0034172 (Methyl 2-hydroxybenzoate)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      12.541 -11.619   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.896 -10.060   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.218 -12.399   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.896 -11.619   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.218 -13.957   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.567 -12.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.896 -14.737   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.567 -13.957   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.903 -12.406   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.233 -11.639   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.535 -10.084   0.000  0.00  0.00           O+0
CONECT    1    3    9   11                                                  
CONECT    2    4                                                            
CONECT    3    4    5    1                                                  
CONECT    4    2    3    6                                                  
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7                                                       
CONECT    9   10    1                                                       
CONECT   10    9                                                            
CONECT   11    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0034172 (Methyl 2-hydroxybenzoate)

COMPND    HMDB0034172
HETATM    1  C1  UNL     1       3.513   0.165   0.276  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.123   0.463   0.133  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.152  -0.531   0.137  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.528  -1.700   0.270  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.254  -0.133  -0.017  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.552   1.228  -0.160  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.816   1.671  -0.306  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.863   0.760  -0.315  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.637  -0.583  -0.180  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.301  -1.016  -0.029  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.124  -2.378   0.104  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.915   0.820   1.089  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.671  -0.873   0.625  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.017   0.417  -0.655  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.263   1.937  -0.153  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.049   2.740  -0.418  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.865   1.165  -0.435  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.444  -1.303  -0.185  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.279  -2.850   0.217  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   17
CONECT    9   10   10   18
CONECT   10   11
CONECT   11   19
END
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SMILES for HMDB0034172 (Methyl 2-hydroxybenzoate)

COC(=O)C1=C(O)C=CC=C1
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INCHI for HMDB0034172 (Methyl 2-hydroxybenzoate)

InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(Methoxycarbonyl)phenolChEBI
2-CarbomethoxyphenolChEBI
2-Hydroxybenzoic acid methyl esterChEBI
Betula oilChEBI
Gaultheria oilChEBI
Methyl O-hydroxybenzoateChEBI
Natural wintergreen oilChEBI
Oil OF wintergreenChEBI
Spicewood oilChEBI
Sweet birch oilChEBI
Teaberry oilChEBI
2-Hydroxybenzoate methyl esterGenerator
Methyl O-hydroxybenzoic acidGenerator
Methyl 2-hydroxybenzoic acidGenerator
Benzoic acid, 2-hydroxy-, methyl esterHMDB
FEMA 2745HMDB
Methyl ester 2-hydroxy-benzoic acidHMDB
Methyl salicylate, 8ciHMDB
O-Hydroxybenzoic acid, methyl esterHMDB
MethylsalicylateMeSH, HMDB
RheumabalMeSH, HMDB
HewedolorMeSH, HMDB
LinsalMeSH, HMDB
Metsal linimentMeSH, HMDB
Methyl salicylate sodium saltMeSH, HMDB
Methyl 2-hydroxybenzoateChEBI
Methyl salicylic acidGenerator, HMDB
Methyl ester 2-hydroxy benzoic acidHMDB
Methyl ester of 2-hydroxy benzoic acidHMDB
Methyl salicylateHMDB
o-Hydroxybenzoic acid methyl esterHMDB
Chemical FormulaC8H8O3
Average Molecular Weight152.1473
Monoisotopic Molecular Weight152.047344122
IUPAC Namemethyl 2-hydroxybenzoate
Traditional Namemethyl salicylate
CAS Registry Number119-36-8
SMILES
COC(=O)C1=C(O)C=CC=C1
InChI Identifier
InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
InChI KeyOSWPMRLSEDHDFF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parento-Hydroxybenzoic acid esters
Alternative Parents
Substituents
  • O-hydroxybenzoic acid ester
  • Salicylic acid or derivatives
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-8.6 °CNot Available
Boiling Point222.00 to 224.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.7 mg/mL at 30 °CNot Available
LogP2.55Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.73 g/LALOGPS
logP2.07ALOGPS
logP2.32ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.72ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.06 m³·mol⁻¹ChemAxon
Polarizability14.98 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]+132.76131661259
DarkChem[M-H]-130.05531661259
DeepCCS[M+H]+133.04430932474
DeepCCS[M-H]-129.27330932474
DeepCCS[M-2H]-166.75930932474
DeepCCS[M+Na]+142.29730932474
AllCCS[M+H]+132.032859911
AllCCS[M+H-H2O]+127.532859911
AllCCS[M+NH4]+136.232859911
AllCCS[M+Na]+137.532859911
AllCCS[M-H]-128.832859911
AllCCS[M+Na-2H]-130.232859911
AllCCS[M+HCOO]-131.732859911

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, 2022.5.01 minutes32390414
Predicted by Siyang on May 30, 202212.8025 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.53 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1940.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid417.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid162.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid277.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid271.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid523.7 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 Acid624.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)100.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1062.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid399.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1169.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid343.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid460.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate515.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA286.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water117.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 2-hydroxybenzoateCOC(=O)C1=C(O)C=CC=C11879.9Standard polar33892256
Methyl 2-hydroxybenzoateCOC(=O)C1=C(O)C=CC=C11208.5Standard non polar33892256
Methyl 2-hydroxybenzoateCOC(=O)C1=C(O)C=CC=C11219.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methyl 2-hydroxybenzoate,1TMS,isomer #1COC(=O)C1=CC=CC=C1O[Si](C)(C)C1414.6Semi standard non polar33892256
Methyl 2-hydroxybenzoate,1TBDMS,isomer #1COC(=O)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C1637.5Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified28.481 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified120.497 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified142.406 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB09543
Phenol Explorer Compound IDNot Available
FooDB IDFDB012459
KNApSAcK IDC00030767
Chemspider ID13848808
KEGG Compound IDC12305
BioCyc IDCPD-6442
BiGG IDNot Available
Wikipedia LinkMethyl_salicylate
METLIN IDNot Available
PubChem Compound4133
PDB IDNot Available
ChEBI ID31832
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008471
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.. .