Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69327
Common Name:	Fawcettimine
Systematic Name:	(6S)-3,6-dimethyl-6,7-dihydro-5H-benzofuran-4-one
RefMet Name:	Fawcettimine
Synonyms:	AC1L9CWK; SureCN14554631; AKOS015966653; C09864 [PubChem Synonyms]
Exact Mass:	263.1885 (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:	C16H25NO2
InChIKey:	ZLMYGBDFISIGLH-WALBABNVSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azaspirodecane derivatives [C0000130]
ClassyFire subclass:	Azaspirodecane derivatives [C0000130]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4CCC[C@]23[C@]4(C1)O
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:	442475
CHEBI ID:	4989
KEGG ID:	C09864
EPA CompTox DB:	DTXCID50964325
Plant Metabolite Hub(Pmhub):	MS000021088

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	261.86 Å3 molecule-1
Toplogical Polar Sufrace Area:	40.54 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	3.04
Molar Refractivity:	73.92
Fraction sp3 Carbons:	0.94
sp3 Carbons:	15

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