Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68232
Common Name:	Flumipropyn
Systematic Name:	2-[4-chloro-2-fluoro-5-(1-methylprop-2-ynoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
RefMet Name:	Flumipropyn
Synonyms:	S-23121; AC1L4JX1; C10993 [PubChem Synonyms]
Exact Mass:	347.0724 (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:	C18H15ClFNO3
InChIKey:	ONNQFZOZHDEENE-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyrrolines
ClassyFire subclass:	Phenylpyrrolines
ClassyFire direct parent:	Phenylpyrrolines
SMILES:	C#CC(C)Oc1cc(c(cc1Cl)F)N1C(=O)C2=C(CCCC2)C1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	158434
CHEBI ID:	139040
KEGG ID:	C10993
Plant Metabolite Hub(Pmhub):	MS000022058

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.