RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139127
RefMet name	Demethylalangiside
Systematic name	(11S,12R,12aS,13aR)-12-ethenyl-11-(beta-D-glucopyranosyloxy)-5,11,12,12a,13,13a-hexahydro-2,3-dihydroxy-6H,8H-Benzo[a]pyrano[3,4-g]quinolizin-8-one
Synonyms	PubChem Synonyms
Exact mass	491.179149 (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	C24H29NO10	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69763 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-2 4/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15-,18-,19-,20+,21-,23+,24+/m1/s1
InChIKey	ODZVWJRTEQQVCO-RJRDEGSCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C[C@@H]1[C@@H]2C[C@@H]3c4cc(c(cc4CCN3C(=O)C2=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C10 isoprenoids
Distribution of Demethylalangiside 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 Demethylalangiside
External Links
Pubchem CID	443418
ChEBI ID	4394
KEGG ID	C11813
EPA CompTox	DTXCID70964488
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)