Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70453
Common Name:	Atalanine
Systematic Name:	(1S,2R)-10-(4,8-dihydroxy-6-methoxy-10-methyl-9-oxo-acridin-3-yl)oxy-1,5-dihydroxy-2-isopropyl-11-methyl-1,2-dihydrofuro[2,3-c]acridin-6-one
RefMet Name:	Atalanine
Synonyms:	AC1NQZ5X; C10644 [PubChem Synonyms]
Exact Mass:	610.1951 (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:	C34H30N2O9
InChIKey:	PLAXYWZLYBHIDB-SZAHLOSFSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Benzoquinolines [C0001908]
ClassyFire direct parent:	Acridones [C0001811]
SMILES:	CC(C)[C@@H]1[C@H](c2c(cc(c3c2n(C)c2c(cccc2Oc2ccc4c(c2O)n(C)c2cc(cc(c2c4=O)O)OC)c3=O)O)O1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281833
KEGG ID:	C10644
EPA CompTox DB:	DTXCID00829859
Plant Metabolite Hub(Pmhub):	MS000021806

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