RefMet Compound Details

MW structure	68968 (View MW Metabolite Database details)
RefMet name	Cerbertin
Systematic name	(3ß,5ß,11a,12a)-3-[(2-O-Acetyl-6-deoxy-3-O-methyl-a-L-glucopyranosyl)oxy]-14-hydroxy-11,12-epoxycard-20(22)-enolide
SMILES	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]1CC[C@@]2(C=O)[C@H](CC[C@@H]3[C@@H]2[C@H]2[C@@H]([C@]4(C)[C@H](CC[C @]34O)C3=CC(=O)OC3)O2)C1)OC(=O)C)OC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	604.288365 (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	C32H44O11	View other entries in RefMet with this formula
InChI	InChI=1S/C32H44O11/c1-15-24(36)26(38-4)27(41-16(2)34)29(40-15)42-19-7-9-31(14-33)18(12-19)5-6-21-23(31)25-28(43-25)30(3)20(8-10-32 (21,30)37)17-11-22(35)39-13-17/h11,14-15,18-21,23-29,36-37H,5-10,12-13H2,1-4H3/t15-,18+,19-,20+,21+,23+,24-,25-,26+,27-,28-,29-,30 -,31+,32-/m0/s1
InChIKey	NIVUJUXAQJVVHT-SXAYMNBUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Cardanolides
Pubchem CID	441851
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)