RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136808
RefMet name	Deacetoxyvindoline
Systematic name	methyl 3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate
Synonyms	PubChem Synonyms
Exact mass	398.220557 (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	C23H30N2O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50717 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27 H,5,10-12,14H2,1-4H3/t18-,19+,21-,22-,23+/m0/s1
InChIKey	WNKDGPXNFMMOEJ-UCBRCEGISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@]12C=CCN3CC[C@]4(c5ccc(cc5N(C)[C@H]4[C@](C1)(C(=O)OC)O)OC)[C@H]23 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Distribution of Deacetoxyvindoline 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 Deacetoxyvindoline
External Links
Pubchem CID	5460099
ChEBI ID	16957
KEGG ID	C02673
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)