Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38455
Common Name:	5-Hydroxyindoleacetaldehyde
Systematic Name:	2-(5-hydroxy-1H-indol-3-yl)acetaldehyde
RefMet Name:	5-Hydroxyindoleacetaldehyde
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:	OBFAPCIUSYHFIE-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Indoles and derivatives
ClassyFire subclass:	Hydroxyindoles
ClassyFire direct parent:	Hydroxyindoles
SMILES:	c1cc2c(cc1O)c(CC=O)c[nH]2
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	74688
CHEBI ID:	50157
HMDB ID:	HMDB0004073
KEGG ID:	C05634
Chemspider ID:	67261
MetaCyc ID:	5-HYDROXYINDOLE_ACETALDEHYDE
Plant Metabolite Hub(Pmhub):	MS000018799

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.