Showing metabocard for Indolelactic acid (BMDB0000671)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:34:40 UTC
Update Date2020-05-11 20:47:46 UTC
BMDB IDBMDB0000671
Secondary Accession Numbers
  • BMDB00671
Metabolite Identification
Common NameIndolelactic acid
DescriptionIndolelactic acid, also known as indolelactate, 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. Based on a literature review a significant number of articles have been published on Indolelactic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
IndolelactateGenerator
3-(indol-3-yl) LACTic acidHMDB
(2S)-2-Hydroxy-3-(1H-indol-3-yl)propanoic acidHMDB
(2S)-2-Hydroxy-3-(1H-indol-3-yl)propionic acidHMDB
(2S)-2-Hydroxy-3-indoylpropanoic acidHMDB
(2S)-2-Hydroxy-3-indoylpropionic acidHMDB
(S)-2-Hydroxy-3-(1H-indol-3-yl)propanoic acidHMDB
(S)-2-Hydroxy-3-(1H-indol-3-yl)propionic acidHMDB
(S)-Indole-3-lactic acidHMDB
(AlphaS)-alpha-hydroxy-1H-indole-3-propanoic acidHMDB
(AlphaS)-alpha-hydroxy-1H-indole-3-propionic acidHMDB
(ΑS)-α-hydroxy-1H-indole-3-propanoic acidHMDB
(ΑS)-α-hydroxy-1H-indole-3-propionic acidHMDB
2-(1H-indol-3-yl)AcetaldehydeHMDB
2-Hydroxy-3-(1H-indol-3-yl)propanoic acidHMDB
2-Hydroxy-3-(1H-indol-3-yl)propionic acidHMDB
2-Hydroxy-3-(3-indolyl)propanoic acidHMDB
2-Hydroxy-3-(3-indolyl)propionic acidHMDB
3-(3-Indolyl)-2-hydroxypropanoic acidHMDB
3-(3-Indolyl)-2-hydroxypropionic acidHMDB
3-(3-Indolyl)-DL-lactic acidHMDB
3-Indolyllactic acidHMDB
Indole-3-L-lactic acidHMDB
Indole-3-lactic acidHMDB
L-3-(3-Indolyl)lactic acidHMDB
L-Indole-3-lactic acidHMDB
alpha-Hydroxy-1H-indole-3-propanoic acidHMDB
alpha-Hydroxy-1H-indole-3-propionic acidHMDB
beta-(3-Indolyl)lactic acidHMDB
beta-Indolyllactic acidHMDB
Α-hydroxy-1H-indole-3-propanoic acidHMDB
Α-hydroxy-1H-indole-3-propionic acidHMDB
Β-(3-indolyl)lactic acidHMDB
Β-indolyllactic acidHMDB
Indolelactic acidHMDB
Chemical FormulaC11H11NO3
Average Molecular Weight205.2099
Monoisotopic Molecular Weight205.073893223
IUPAC Name(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid
Traditional Name3-(indol-3-yl) lactate
CAS Registry Number1821-52-9
SMILES
O[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O
InChI Identifier
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1
InChI KeyXGILAAMKEQUXLS-JTQLQIEISA-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
  • 3-alkylindole
  • Indole
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Azacycle
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility17 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.33ALOGPS
logP1.28ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)4.14ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.55 m³·mol⁻¹ChemAxon
Polarizability20.7 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Liver
  • Placenta
  • Prostate Tissue
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
PlacentaExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Prostate TissueExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0000671
DrugBank IDDB07060
Phenol Explorer Compound IDNot Available
FooDB IDFDB022174
KNApSAcK IDC00052322
Chemspider ID588900
KEGG Compound IDC02043
BioCyc IDINDOLE_LACTATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound676157
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNarayanan, T. K.; Rao, G. Ramananda. Beta-indoleethanol and beta-indolelactic acid production by Candida species: Their antibacterial and autoantibiotic action. Antimicrobial Agents and Chemotherapy (1976), 9(3), 375-80.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available