| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2015-10-09 22:31:22 UTC |
|---|
| Update date | 2017-01-19 02:36:28 UTC |
|---|
| FoodComEx ID | PC000585 |
|---|
| FoodDB Record | FDB000935 |
|---|
| Chemical Information |
|---|
| Name | Indole-beta-carboxylic acid |
|---|
| Description | Present 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 Number | 771-50-6 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| 1H-Indole-3-carboxylate | biospider | | 1H-Indole-3-carboxylic acid | HMDB | | 3-Indole Carboxylic acid | biospider | | 3-Indolecarboxylate | biospider | | 3-Indolecarboxylic acid | biospider | | 3-Indoleformate | biospider | | 3-Indoleformic acid | biospider | | 3-Indolylcarboxylate | biospider | | 3-Indolylcarboxylic acid | biospider | | ICO | biospider | | Indole - 3 Carboxylate | biospider | | Indole - 3 Carboxylic acid | biospider | | Indole-3-carboxylate | biospider | | Indole-3-carboxylic acid | biospider | | Indole-3-carboxylicacid | biospider | | Indole-b-carboxylic acid | db_source |
|
|---|
| Chemical Formula | C9H7NO2 |
|---|
| IUPAC name | 1H-indole-3-carboxylic acid |
|---|
| InChI Identifier | InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) |
|---|
| InChI Key | KMAKOBLIOCQGJP-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | OC(=O)C1=CNC2=CC=CC=C12 |
|---|
| Average Molecular Weight | 161.1574 |
|---|
| Monoisotopic Molecular Weight | 161.047678473 |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Indoles and derivatives |
|---|
| Sub Class | Indolecarboxylic acids and derivatives |
|---|
| Direct Parent | Indolecarboxylic acids and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Indolecarboxylic acid derivative
- Indole
- Pyrrole-3-carboxylic acid
- Pyrrole-3-carboxylic acid or derivatives
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Vinylogous amide
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | |
|---|
| Physico-Chemical Properties - Experimental |
|---|
| Property | Value | Reference |
|---|
| Experimental logP | 1.99 | HANSCH,C ET AL. (1995) |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Melting Point | Mp 210-218° (198-200°) | DFC |
|---|
|
| Foods of Origin |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Production Data |
|---|
| Production Method | commercial |
|---|
| Production Method Reference | Not Available |
|---|
| Production Method Reference File | Not Available |
|---|
| Quantity Available | Production upon request, up to 500 mg |
|---|
| Delivery Time | Not Available |
|---|
| Storage Form | solid |
|---|
| Storage Conditions | -80°C |
|---|
| Stability | Not Available |
|---|
| Purity | Not Available |
|---|
| Spectra |
|---|
| Spectral Data Upon Request | Not Available |
|---|
| Provider Information |
|---|
|
| Commercial Vendors |
|---|
| AKSci | D158 |
|---|
| AKSci | J92849 |
|---|
| MetaSci | HMDB0003320 |
|---|
| Sigma-Aldrich | HMDB0003320 |
|---|
| Toronto Research Chemicals | I629000 |
|---|
