| SpectraBase Spectrum ID |
1a4ZPXx6rWC |
| Name |
Indole |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
120-72-9 |
| ChEBI ID |
16881 |
| Comments |
100 mM Indole - vendor: Sigma i3408; Solvent: D-chloroform; Temperature=298 K; NMR Reference: 0.03 %V TMS; Bruker DMX 400MHz
(Data collected by Madison Metabolomics Consortium) |
| Copyright |
Database Compilation Copyright © 2021-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C8H7N |
| IUPAC Name |
1H-indole |
| InChI |
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H |
| InChIKey |
SIKJAQJRHWYJAI-UHFFFAOYSA-N |
| KEGG Compound ID |
C00463 |
| KEGG Pathways |
PATH: map00380 Tryptophan metabolism
PATH: map00400 Phenylalanine, tyrosine and tryptophan biosynthesis
PATH: map00402 Benzoxazinone biosynthesis |
| PubChem Compound ID |
798 |
| SMILES |
C1=CC=C2C(=C1)C=CN2 |
| Source File Reference |
bmse000097 |
