Record Information
Version1.0
Creation date2010-04-08 22:13:23 UTC
Update date2019-11-26 03:15:25 UTC
Primary IDFDB017906
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl 2-(10-heptadecenyl)-6-hydroxybenzoate
DescriptionMethyl 2-(10-heptadecenyl)-6-hydroxybenzoate 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-(10-heptadecenyl)-6-hydroxybenzoate has been detected, but not quantified in, fats and oils. This could make methyl 2-(10-heptadecenyl)-6-hydroxybenzoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate.
CAS Number111047-31-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility6.0e-05 g/LALOGPS
logP8.97ALOGPS
logP9.59ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)9.84ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity119.84 m³·mol⁻¹ChemAxon
Polarizability48.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC25H40O3
IUPAC namemethyl 2-[(10Z)-heptadec-10-en-1-yl]-6-hydroxybenzoate
InChI IdentifierInChI=1S/C25H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23(26)24(22)25(27)28-2/h8-9,18,20-21,26H,3-7,10-17,19H2,1-2H3/b9-8-
InChI KeyASEOLGYFIXYYFV-HJWRWDBZSA-N
Isomeric SMILESCCCCCC\C=C/CCCCCCCCCC1=C(C(=O)OC)C(O)=CC=C1
Average Molecular Weight388.5833
Monoisotopic Molecular Weight388.297745146
Classification
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMethyl 2-(10-heptadecenyl)-6-hydroxybenzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0avi-5945000000-c3ccad1ecc25b27498adSpectrum
Predicted GC-MSMethyl 2-(10-heptadecenyl)-6-hydroxybenzoate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-009b-9753800000-8fb27959ddd75155ff8aSpectrum
Predicted GC-MSMethyl 2-(10-heptadecenyl)-6-hydroxybenzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethyl 2-(10-heptadecenyl)-6-hydroxybenzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-ad811fb050abff5cce502016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059i-5469000000-dcea338ddaebf71c082e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-4982000000-95048dec1b7951d10fe02016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-a1e0cfad07dfdf2a27ec2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0009000000-3eaf93665002d810ffec2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-3119000000-4c177135af05b12253762016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0019000000-ea40230340289c8909112021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-3369000000-5fff86cc2d1b5a823d6d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9411000000-495a4c649b42f47875a42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-cd8429983164064ec2d92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002r-0109000000-300a86bd8b55085613bf2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-3933000000-b00a0f51e51c6a54a3002021-09-24View Spectrum
NMRNot Available
ChemSpider ID30777263
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38523
CRC / DFC (Dictionary of Food Compounds) IDLBQ70-S:LBQ72-U
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference