Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68366
Common Name:	Melosatin B
Systematic Name:	4-(5-phenylpentyl)indoline-2,3-dione
RefMet Name:	Melosatin B
Synonyms:	4-(5-phenylpentyl)-1h-indole-2,3-dione; AC1Q6JGA; C09222; AC1L4M0Z [PubChem Synonyms]
Exact Mass:	293.1416 (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:	C19H19NO2
InChIKey:	FHHUFXFTSWTUMR-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indolines [C0001146]
ClassyFire direct parent:	Indolines [C0001146]
SMILES:	c1ccc(cc1)CCCCCc1cccc2c1C(=O)C(=O)N2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	188038
KEGG ID:	C09222
EPA CompTox DB:	DTXCID80137621
Plant Metabolite Hub(Pmhub):	MS000020549

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