Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37891
Common Name:	5-Hydroxytryptophol
Systematic Name:	3-(2-hydroxyethyl)-1H-indol-5-ol
RefMet Name:	5-Hydroxytryptophol
Synonyms:	[PubChem Synonyms]
Exact Mass:	177.0790 (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:	C10H11NO2
InChIKey:	KQROHCSYOGBQGJ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Hydroxyindoles [C0004162]
ClassyFire direct parent:	Hydroxyindoles [C0004162]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc2c(cc1O)c(CCO)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:	9061
HMDB ID:	HMDB0001855
Chemspider ID:	8708
METLIN ID:	5730
MetaCyc ID:	CPD-11671
NP-MRD ID(NMR):	NP0000901
Marine Natural Products DB:	CMNPD12686
Plant Metabolite Hub(Pmhub):	MS000085640

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	153.06 Å3 molecule-1
Toplogical Polar Sufrace Area:	56.25 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	2
logP:	1.54
Molar Refractivity:	51.18
Fraction sp3 Carbons:	0.20
sp3 Carbons:	2

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