Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37412
Common Name:	5-Hydroxyindoleacetic acid
Systematic Name:	2-(5-hydroxy-1H-indol-3-yl)acetic acid
RefMet Name:	5-Hydroxyindoleacetic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	191.0582 (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:	C10H9NO3
InChIKey:	DUUGKQCEGZLZNO-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indolyl carboxylic acids and derivatives [C0001290]
ClassyFire direct parent:	Indole-3-acetic acid derivatives [C0001252]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc2c(cc1O)c(CC(=O)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:	1826
CHEBI ID:	27823
HMDB ID:	HMDB0000763
KEGG ID:	C05635
Chemspider ID:	1760
METLIN ID:	2975
BMRB ID:	bmse000364
MetaCyc ID:	5-HYDROXYINDOLE_ACETATE
NP-MRD ID(NMR):	NP0000098
Plant Metabolite Hub(Pmhub):	MS000000228
PhytoHub ID:	PHUB001475

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