alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid (CHEM031684)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:50:26 UTC
Update Date2016-11-09 01:19:18 UTC
Accession NumberCHEM031684
Identification
Common Namealpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid
ClassSmall Molecule
Descriptionalpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid is found in nuts. alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid is a constituent of the skins of peanuts (Arachis hypogaea).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
a-Hydroxy-1-methyl-1H-indole-3-propanoateGenerator
a-Hydroxy-1-methyl-1H-indole-3-propanoic acidGenerator
alpha-Hydroxy-1-methyl-1H-indole-3-propanoateGenerator
Α-hydroxy-1-methyl-1H-indole-3-propanoateGenerator
Α-hydroxy-1-methyl-1H-indole-3-propanoic acidGenerator
2-Hydroxy-3-(1-methylindolyl)propanoic acidHMDB
2-Hydroxy-3-(1-methyl-1H-indol-3-yl)propanoateGenerator
Chemical FormulaC12H13NO3
Average Molecular Mass219.237 g/mol
Monoisotopic Mass219.090 g/mol
CAS Registry NumberNot Available
IUPAC Name2-hydroxy-3-(1-methyl-1H-indol-3-yl)propanoic acid
Traditional Name2-hydroxy-3-(1-methylindol-3-yl)propanoic acid
SMILESCN1C=C(CC(O)C(O)=O)C2=CC=CC=C12
InChI IdentifierInChI=1S/C12H13NO3/c1-13-7-8(6-11(14)12(15)16)9-4-2-3-5-10(9)13/h2-5,7,11,14H,6H2,1H3,(H,15,16)
InChI KeyICSFHZYTTBEENT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolyl carboxylic acids and derivatives
Direct ParentIndolyl carboxylic acids and derivatives
Alternative Parents
Substituents
  • Indolyl carboxylic acid derivative
  • N-alkylindole
  • 3-alkylindole
  • Indole
  • Alpha-hydroxy acid
  • Hydroxy acid
  • N-methylpyrrole
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Azacycle
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.96 g/LALOGPS
logP1.44ALOGPS
logP1.51ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.19ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.44 m³·mol⁻¹ChemAxon
Polarizability22.86 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-3920000000-f386a68210e3672984c1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00ds-9263000000-62d4716629775ffdbbf8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0490000000-8f94754ae78586323228Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-0960000000-9e17db1449d1e7ad3b1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053s-1900000000-e10a17e68aacffc9ca09Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1390000000-62881463f28f333c9402Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-1940000000-06936d23aca3bf41748dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05cr-2900000000-dcf73249f77bc6f9e863Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1490000000-f7e77892b69e93915a8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-873be78b06c770a24a8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1900000000-aed0efdef31263e5d4aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fka-0590000000-d08fa7499b471f80eaeaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-1940000000-ada6642b60672d8f5719Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f8c-0900000000-afe09a8a695d953a22c0Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038338
FooDB IDFDB017673
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014549
ChEBI ID166550
PubChem Compound ID84128291
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.