RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0040827 | |
---|---|---|
RefMet name | Indole-3-carboxylic acid | |
Systematic name | 1H-indole-3-carboxylic acid | |
Synonyms | PubChem Synonyms | |
Exact mass | 161.047679 (neutral) | Calculate m/z:
View other RefMet entries with this exact (neutral) mass: +/- 0.05 amu +/- 0.1 amu +/- 0.2 amu +/- 0.5 amu |
Formula | C9H7NO2 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 38287 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) | |
InChIKey | KMAKOBLIOCQGJP-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | c1ccc2c(c1)c(c[nH]2)C(=O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Chemical/Biochemical Classification | ||
Super Class | Alkaloids | |
Main Class | Tryptophan alkaloids | |
Sub Class | Indolecarboxylic acids | |
Distribution of Indole-3-carboxylic acid in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Platform | Platform (MS/NMR) used for detection | |
Chromatography | Chromatography methods used for detection | |
Studies | NMDR Studies reporting Indole-3-carboxylic acid | |
External Links | ||
Pubchem CID | 69867 | |
ChEBI ID | 24809 | |
KEGG ID | C19837 | |
HMDB ID | HMDB0003320 | |
Chemspider ID | 63063 | |
EPA CompTox | DTXCID00150377 | |
PhytoHub DB | PHUB002950 | |
Spectral data for Indole-3-carboxylic acid standards | ||
NP-MRD ID(NMR) | View NMR spectra | |
MassBank(EU) | View MS spectra | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |