RefMet Compound Details

RefMet ID	RM0041905
MW structure	69109 (View MW Metabolite Database details)
RefMet name	Mascaroside
Systematic name	[(1R,4S,12R,13S,14S,16S,17R,18R)-14,17,18-Trihydroxy-12-methyl-10-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methyl ß-D-glucopyranoside
SMILES	C[C@@]12CC(=O)c3c(cco3)[C@H]1CC[C@@]13C[C@@H](C[C@@H]([C@@H]21)O)[C@@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O 1)O)O)O)([C@@H]3O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	524.225765 (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	C26H36O11	View other entries in RefMet with this formula
InChI	InChI=1S/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9 -27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3/t11-,13-,14+,16-,17-,18+,19-,21+,22-,23-,24-,25-,26+/m1/s1
InChIKey	SJBDVPKAXKLGPV-UKNYEQEFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Naphthofurans
Sub Class	Naphthofurans
Pubchem CID	442057
ChEBI ID	6697
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)