RefMet Compound Details

MW structure	69484 (View MW Metabolite Database details)
RefMet name	Sirodesmin H
Systematic name	5-[(2R,3R,4R,5R)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-tetrahydrofuran-2-yl]-1,3-benzodioxole
SMILES	C[C@@H]1C(C)(C)C(=O)[C@@]2(C[C@@H]3[C@@](C[C@@]45C(=O)N(C)[C@@](CO)(C(=O)N34)S5)([C@@H]2OC(=O)C)O)O1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	454.140990 (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	C20H26N2O8S	View other entries in RefMet with this formula
InChI	InChI=1S/C20H26N2O8S/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,31-19)15(27)22(11)19/h9,11,13,2 3,28H,6-8H2,1-5H3/t9-,11-,13+,17+,18-,19-,20-/m1/s1
InChIKey	ITMLCHOGYDYPNT-OQIMMBKLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Piperazines
Sub Class	Other piperazines
Pubchem CID	442874
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)