Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37651
Common Name:	Indoleacetaldehyde
Systematic Name:	2-(1H-indol-3-yl)acetaldehyde
RefMet Name:	Indoleacetaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	159.0684 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H9NO
InChIKey:	WHOOUMGHGSPMGR-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indoles [C0002497]
ClassyFire direct parent:	3-alkylindoles [C0004196]
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)c(CC=O)c[nH]2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	800
CHEBI ID:	18086
HMDB ID:	HMDB0001190
KEGG ID:	C00637
Chemspider ID:	778
METLIN ID:	6068
MetaCyc ID:	INDOLE_ACETALDEHYDE
EPA CompTox DB:	DTXCID30103073
Plant Metabolite Hub(Pmhub):	MS000009925

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y