Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69326
Common Name:	Fawcettidine
Systematic Name:	(6S)-3,6-dimethyl-6,7-dihydro-5H-benzofuran-4-one
RefMet Name:	Fawcettidine
Synonyms:	AC1L9CWE; C09862 [PubChem Synonyms]
Exact Mass:	245.1780 (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:	C16H23NO
InChIKey:	ANHVSCXCALAIQN-IATRGZMQSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Azaspirodecane derivatives
ClassyFire subclass:	Azaspirodecane derivatives
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4CCC[C@]23C4=C1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442473
CHEBI ID:	4988
KEGG ID:	C09862
EPA CompTox DB:	DTXCID90964324
Plant Metabolite Hub(Pmhub):	MS000021086

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.