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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:50:31 UTC
Update Date2022-03-07 02:55:48 UTC
HMDB IDHMDB0038520
Secondary Accession Numbers
  • HMDB38520
Metabolite Identification
Common Name2-Hydroxy-6-tridecylbenzoic acid
Description2-Hydroxy-6-tridecylbenzoic acid belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. 2-Hydroxy-6-tridecylbenzoic acid has been detected, but not quantified in, fats and oils and nuts. This could make 2-hydroxy-6-tridecylbenzoic acid a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-Hydroxy-6-tridecylbenzoic acid.
Structure
Data?1563863211
Synonyms
ValueSource
2-Hydroxy-6-tridecylbenzoateGenerator
6-Tridecyl phenolChEMBL, HMDB
2-Hydroxy-6-tridecyl-benzoic acidHMDB
6-N-Tridecylsalicylic acidHMDB, MeSH
6-Tridecyl-salicylic acidHMDB
6-Tridecylsalicylic acidHMDB
Salicylic acid, 6-tridecyl- (8ci)HMDB
6-N-TDSCAMeSH
Chemical FormulaC20H32O3
Average Molecular Weight320.4663
Monoisotopic Molecular Weight320.23514489
IUPAC Name2-hydroxy-6-tridecylbenzoic acid
Traditional Name2-hydroxy-6-tridecylbenzoic acid
CAS Registry Number20261-38-5
SMILES
CCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1
InChI Identifier
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23)
InChI KeyVEPUCZUJLKAVNM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentSalicylic acids
Alternative Parents
Substituents
  • Salicylic acid
  • Benzoic acid
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point85 - 86 °CNot Available
Boiling Point449.50 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.006 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP8.900 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0011 g/LALOGPS
logP7.24ALOGPS
logP7.83ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)2.64ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity95.55 m³·mol⁻¹ChemAxon
Polarizability39.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+181.92931661259
DarkChem[M-H]-181.72631661259
DeepCCS[M+H]+185.87230932474
DeepCCS[M-H]-183.32230932474
DeepCCS[M-2H]-216.5330932474
DeepCCS[M+Na]+192.61630932474
AllCCS[M+H]+185.632859911
AllCCS[M+H-H2O]+182.732859911
AllCCS[M+NH4]+188.332859911
AllCCS[M+Na]+189.132859911
AllCCS[M-H]-187.332859911
AllCCS[M+Na-2H]-188.632859911
AllCCS[M+HCOO]-190.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-6-tridecylbenzoic acidCCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C13733.1Standard polar33892256
2-Hydroxy-6-tridecylbenzoic acidCCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C12517.1Standard non polar33892256
2-Hydroxy-6-tridecylbenzoic acidCCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C12621.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-6-tridecylbenzoic acid,1TMS,isomer #1CCCCCCCCCCCCCC1=CC=CC(O)=C1C(=O)O[Si](C)(C)C2567.0Semi standard non polar33892256
2-Hydroxy-6-tridecylbenzoic acid,1TMS,isomer #2CCCCCCCCCCCCCC1=CC=CC(O[Si](C)(C)C)=C1C(=O)O2641.4Semi standard non polar33892256
2-Hydroxy-6-tridecylbenzoic acid,2TMS,isomer #1CCCCCCCCCCCCCC1=CC=CC(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C2642.7Semi standard non polar33892256
2-Hydroxy-6-tridecylbenzoic acid,1TBDMS,isomer #1CCCCCCCCCCCCCC1=CC=CC(O)=C1C(=O)O[Si](C)(C)C(C)(C)C2806.9Semi standard non polar33892256
2-Hydroxy-6-tridecylbenzoic acid,1TBDMS,isomer #2CCCCCCCCCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O2876.9Semi standard non polar33892256
2-Hydroxy-6-tridecylbenzoic acid,2TBDMS,isomer #1CCCCCCCCCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[Si](C)(C)C(C)(C)C3091.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid EI-B (Non-derivatized)splash10-0596-5912000000-e3210e2a3d493d9d31eb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid EI-B (Non-derivatized)splash10-0596-5912000000-e3210e2a3d493d9d31eb2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kg6-8950000000-6b1e930f8ffe22224a802017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-0002-9306600000-55ddc4aa5ede8f3861712017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-6-tridecylbenzoic 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 - 2-Hydroxy-6-tridecylbenzoic acid 10V, Positive-QTOFsplash10-0fk9-0129000000-e276cb24f9cabc307b5a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 20V, Positive-QTOFsplash10-0umi-5956000000-8e70518de6fde87bc7d02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 40V, Positive-QTOFsplash10-052f-7920000000-7561c834e31b5a0307722015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 10V, Negative-QTOFsplash10-016r-0069000000-047cccef32d268925c002015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 20V, Negative-QTOFsplash10-004i-0092000000-678b403b1d0e92d7d2232015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 40V, Negative-QTOFsplash10-05di-2390000000-7ff6bc2b1c61c40c470e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 10V, Negative-QTOFsplash10-014i-0019000000-ba9e16e44ba52c6f21412021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 20V, Negative-QTOFsplash10-00or-0193000000-1481cdae27aff33b0e272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 40V, Negative-QTOFsplash10-00kf-2930000000-e6b022760a01f2f3ce8c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 10V, Positive-QTOFsplash10-00di-0009000000-c2e00adcc0bd178d999c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 20V, Positive-QTOFsplash10-00di-4859000000-af147d16e43684beb21d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6-tridecylbenzoic acid 40V, Positive-QTOFsplash10-0537-9400000000-995fda99938be1abd0c62021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017903
KNApSAcK IDC00054403
Chemspider ID141696
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound161306
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1465551
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.. .