RefMet Compound Details

MW structure	68970 (View MW Metabolite Database details)
RefMet name	Decoside
Systematic name	3-[(3S,5R,8R,10S,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES	C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]1CC[C@@]2(C)C(CCC3C2=C(C(=O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)O)C1)OC) O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	546.282883 (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	C30H42O9	View other entries in RefMet with this formula
InChI	InChI=1S/C30H42O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11- 22(31)37-14-16/h11,15,17-21,23,25,32-33,35H,5-10,12-14H2,1-4H3/t15-,17?,18-,19+,20?,21-,23-,25-,28-,29-,30-/m0/s1
InChIKey	QKBSRWIVHXFMNA-SQONDKFNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Cardanolides
Pubchem CID	118701234
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)