Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49574
Common Name:	Bufotenin
Systematic Name:	3-[2-(dimethylamino)ethyl]-1H-indol-5-ol
RefMet Name:	Bufotenin
Synonyms:	[PubChem Synonyms]
Exact Mass:	204.1263 (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:	C12H16N2O
InChIKey:	VTTONGPRPXSUTJ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Tryptamines and derivatives [C0000183]
ClassyFire direct parent:	Serotonins [C0001637]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CN(C)CCc1c[nH]c2ccc(cc12)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10257
CHEBI ID:	3210
HMDB ID:	HMDB0041842
KEGG ID:	C08299
Chemspider ID:	9839
NP-MRD ID(NMR):	NP0036326
Plant Metabolite Hub(Pmhub):	MS000000540

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	189.87 Å3 molecule-1
Toplogical Polar Sufrace Area:	39.26 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	2.11
Molar Refractivity:	62.64
Fraction sp3 Carbons:	0.33
sp3 Carbons:	4

Human Pathway links:

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