RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0170863 | |
|---|---|---|
| RefMet name | 1H-Indole-3-carboxaldehyde | |
| Systematic name | 1H-indole-3-carbaldehyde | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 145.052764 (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 | C9H7NO | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 44025 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H | |
| InChIKey | OLNJUISKUQQNIM-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | c1ccc2c(c1)c(c[nH]2)C=O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Alkaloids | |
| Main Class | Tryptophan alkaloids | |
| Sub Class | Simple indole alkaloids | |
| Distribution of 1H-Indole-3-carboxaldehyde 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 1H-Indole-3-carboxaldehyde | |
| External Links | ||
| Pubchem CID | 10256 | |
| ChEBI ID | 28238 | |
| KEGG ID | C08493 | |
| HMDB ID | HMDB0029737 | |
| Chemspider ID | 9838 | |
| MetaCyc ID | INDOLE-3-CARBOXALDEHYDE | |
| EPA CompTox | DTXCID8040640 | |
| PhytoHub DB | PHUB002948 | |
| Spectral data for 1H-Indole-3-carboxaldehyde standards | ||
| BMRB 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) | |
