RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0053057
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	68433 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Distribution of Deacetylvindoline in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Deacetylvindoline
External Links
Pubchem CID	118701145
ChEBI ID	18362
KEGG ID	C01091
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)