RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137358
RefMet 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
Synonyms	PubChem Synonyms
Exact mass	353.183839 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C18H27NO6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70409 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11- 4-/t10-,12+,13-,14-,15-,18-/m1/s1
InChIKey	YEXVXKIMPBHRQR-VFQWDWSUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C=C\1/C[C@@H](C)[C@](C)(C(=O)OC[C@H]2[C@@H](CN3CC[C@H]([C@@H]23)OC1=O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Macrolides
Sub Class	Macrolides
Distribution of Rosmarinine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Rosmarinine
External Links
Pubchem CID	5281745
ChEBI ID	8896
KEGG ID	C10380
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)