RefMet Compound Details

MW structure	186402 (View MW Metabolite Database details)
RefMet name	Evasterioside E
Systematic name	3beta,24S-di-(beta-D-xylopyranosyloxy)-5-alpha-cholestan-6beta,8,15alpha-triol
SMILES	CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H]([C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C=C3[C@@H](C[C@@]21O)O)O[C@H]1[C @@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	716.434695 (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	C37H64O13	View other entries in RefMet with this formula
InChI	InChI=1S/C37H64O13/c1-17(2)26(50-34-31(45)29(43)25(41)16-48-34)7-6-18(3)20-13-22(38)32-36(20,5)11-9-27-35(4)10-8-19(12-21(35)23(39 )14-37(27,32)46)49-33-30(44)28(42)24(40)15-47-33/h17-34,38-46H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27-,28?,29?,30+,3 1+,32-,33+,34+,35+,36-,37+/m1/s1
InChIKey	RUJMEHNWWBTFFU-LHZQERGRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Cholesterols
Pubchem CID	52931561
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)