RefMet Compound Details

RefMet ID	RM0053057
MW structure	68433 (View MW Metabolite Database details)
RefMet name	Deacetylvindoline
Systematic name	(3aR,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylene-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
SMILES	CC[C@@]12C=CCN3CC[C@@]4(c5ccc(cc5N(C)[C@H]4[C@]([C@@H]2O)(C(=O)OC)O)OC)C13   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	414.215472 (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	C23H30N2O5	View other entries in RefMet with this formula
InChI	InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19 ,26,28H,5,10-12H2,1-4H3/t17?,18-,19-,21-,22-,23+/m1/s1
InChIKey	ZDKMPOJNYNVYLA-WXBCHJSSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Pubchem CID	118701145
ChEBI ID	18362
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)