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Showing Compound 3,4-Dihydroxyphenyllactic acid methyl ester (FDB029819)

Record Information
Version1.0
Creation date2012-01-13 17:25:59 UTC
Update date2015-07-21 07:01:18 UTC
Primary IDFDB029819
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3,4-Dihydroxyphenyllactic acid methyl ester
Description3,4-Dihydroxyphenyllactic acid methyl ester belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review very few articles have been published on 3,4-Dihydroxyphenyllactic acid methyl ester.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility3.57 g/LALOGPS
logP0.35ALOGPS
logP0.72ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)9.28ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.19 m³·mol⁻¹ChemAxon
Polarizability20.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H12O5
IUPAC namemethyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
InChI IdentifierInChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3
InChI KeyNMAOZVAEJYOPOF-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)C(O)CC1=CC=C(O)C(O)=C1
Average Molecular Weight212.1993
Monoisotopic Molecular Weight212.068473494
Classification
Description Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Fatty acyl
  • Methyl ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3,4-Dihydroxyphenyllactic acid methyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fk9-1900000000-767aea107fd0a245a6aaSpectrum
Predicted GC-MS3,4-Dihydroxyphenyllactic acid methyl ester, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0829-3039300000-27b9d6012600d2c46c6dSpectrum
Predicted GC-MS3,4-Dihydroxyphenyllactic acid methyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,4-Dihydroxyphenyllactic acid methyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3590000000-1676f8e7bb7748c237ee2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-024r-4920000000-6382f9b2e67f8bbdc4c02015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-8900000000-bba2ffad9a8ac07f2d682015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2590000000-54da38f0e8f4a76a979c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-5900000000-937f1274bce6993d11222021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-8900000000-d5b3052d496125bbb8ea2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03k9-0950000000-30b934f6681c9965fad92015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1910000000-478a6184f274811432582015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9800000000-efd6c2e71a308442b29d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0910000000-2998cee1e4ee2cc9721e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-1900000000-2b29121fe15a9b34cc8e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xr-8900000000-05e0c0dabac6d33dfa602021-09-24View Spectrum
NMRNot Available
ChemSpider ID8760010
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10584634
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41661
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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 ID973
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
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