Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201129
Common Name:	5-Methoxyindole-3-carboxaldehyde
Systematic Name:	5-methoxy-1H-indole-3-carbaldehyde
RefMet Name:	5-Methoxyindole-3-carboxaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	175.0633 (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:	C10H9NO2
InChIKey:	TUWARWGEOHQXCO-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Indoles and derivatives
ClassyFire subclass:	Indoles
ClassyFire direct parent:	Indoles
Massbank MS spectra:	View MS spectra
SMILES:	COc1ccc2c(c1)c(c[nH]2)C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	82758
CHEBI ID:	177034
Chemspider ID:	74683
Plant Metabolite Hub(Pmhub):	MS000009491
PhytoHub ID:	PHUB002949

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