Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67935
Common Name:	4-Hydroxyindole
Systematic Name:	1H-indol-4-ol
RefMet Name:	4-Hydroxyindole
Synonyms:	1H-Indol-4-ol; 4-Indolol; Indol-4-ol; Hydroxyindole [PubChem Synonyms]
Exact Mass:	133.0528 (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:	C8H7NO
InChIKey:	NLMQHXUGJIAKTH-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Hydroxyindoles [C0004162]
ClassyFire direct parent:	Hydroxyindoles [C0004162]
SMILES:	c1cc2c(cc[nH]2)c(c1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	75421
KEGG ID:	C02040
EPA CompTox DB:	DTXCID4031485
Plant Metabolite Hub(Pmhub):	MS000000211

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