Record Information
Version1.0
Creation date2010-04-08 22:04:46 UTC
Update date2019-11-26 02:55:39 UTC
Primary IDFDB000935
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIndole-beta-carboxylic acid
DescriptionPresent in plants, e.g. apple (Pyrus malus), garden pea (Pisum sativum) and brassicas Indole-3-carboxylic acid is a normal urinary indolic tryptophan metabolite (PMID 4844607) and has been found elevated in patients with liver diseases (PMID 13905029). Indole-beta-carboxylic acid is found in many foods, some of which are brussel sprouts, pomes, pulses, and cucumber.
CAS Number771-50-6
Structure
Thumb
Synonyms
SynonymSource
1H-Indole-3-carboxylatebiospider
1H-Indole-3-carboxylic acidHMDB
3-Indole Carboxylic acidbiospider
3-Indolecarboxylatebiospider
3-Indolecarboxylic acidbiospider
3-Indoleformatebiospider
3-Indoleformic acidbiospider
3-Indolylcarboxylatebiospider
3-Indolylcarboxylic acidbiospider
ICObiospider
Indole - 3 Carboxylatebiospider
Indole - 3 Carboxylic acidbiospider
Indole-3-carboxylatebiospider
Indole-3-carboxylic acidbiospider
Indole-3-carboxylicacidbiospider
Indole-b-carboxylic aciddb_source
Predicted PropertiesNot Available
Chemical FormulaC9H7NO2
IUPAC name
InChI IdentifierInChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
InChI KeyKMAKOBLIOCQGJP-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C1=CNC2=CC=CC=C12
Average Molecular Weight161.1574
Monoisotopic Molecular Weight161.047678473
Classification
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 67.08%; H 4.38%; N 8.69%; O 19.86%DFC
Melting PointMp 210-218° (198-200°)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP1.99HANSCH,C ET AL. (1995)
Experimental pKapKa2 15.59 (25°,NH)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID63063
ChEMBL IDCHEMBL387527
KEGG Compound IDC19837
Pubchem Compound ID69867
Pubchem Substance IDNot Available
ChEBI ID24809
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03320
CRC / DFC (Dictionary of Food Compounds) IDBNC72-C:BNC72-C
EAFUS IDNot Available
Dr. Duke IDINDOLE-3-CARBOXYLIC-ACID
BIGG IDNot Available
KNApSAcK IDC00000113
HET IDICO
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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).