Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68365
Common Name:	Melosatin A
Systematic Name:	6,7-dimethoxy-4-(5-phenylpentyl)indoline-2,3-dione
RefMet Name:	Melosatin A
Synonyms:	6,7-dimethoxy-4-(5-phenylpentyl)-1h-indole-2,3-dione; AC1L4JIU; C09221; AC1Q6J8L [PubChem Synonyms]
Exact Mass:	353.1627 (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:	C21H23NO4
InChIKey:	YRBBTNSJJXHMPP-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indolines [C0001146]
ClassyFire direct parent:	Indolines [C0001146]
SMILES:	COc1cc(CCCCCc2ccccc2)c2c(c1OC)NC(=O)C2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	186775
KEGG ID:	C09221
EPA CompTox DB:	DTXCID40137622
Plant Metabolite Hub(Pmhub):	MS000020548

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