RefMet Compound Details

MW structure	35248 (View MW Metabolite Database details)
RefMet name	Brassinolide
Systematic name	2alpha,3alpha,22R,23R-tetrahydroxy-6,7-seco-5-campestano-6,7-lactone
SMILES	CC(C)[C@H](C)[C@H]([C@@H]([C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@@H]([C@@H](C[C@]4(C)[C@H]3CC[C@]12C)O )O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 28:1;O6	View other entries in RefMet with this sum composition
Exact mass	480.345090 (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	C28H48O6	View other entries in RefMet with this formula
InChI	InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25 ,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1
InChIKey	IXVMHGVQKLDRKH-KNBKMWSGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Brassinolides
Pubchem CID	115196
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)