Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70409
Common Name:	Rosmarinine
Systematic Name:	(1R,3'R,4R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
RefMet Name:	Rosmarinine
Synonyms:	C10380 [PubChem Synonyms]
Exact Mass:	353.1838 (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:	C18H27NO6
InChIKey:	YEXVXKIMPBHRQR-VFQWDWSUSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Macrolides
LIPID MAPS subclass:	Macrolides
SMILES:	C/C=C /C[C@@H](C)[C@](C)(C(=O)OC[C@H]2[C@@H](CN3CC[C@H]([C@@H]23)OC1=O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

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