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 [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Hydroxyindoles [C0004162]
ClassyFire direct parent:	Hydroxyindoles [C0004162]
SMILES:	c1cc2c(cc1O)c(CC=O)c[nH]2
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

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

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	150.42 Å3 molecule-1
Toplogical Polar Sufrace Area:	53.09 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	1.46
Molar Refractivity:	49.66
Fraction sp3 Carbons:	0.10
sp3 Carbons:	1

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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