RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139086
RefMet name	Digoxigenin monodigitoxoside
Systematic name	(3beta,5beta,12beta)-3-[(2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxycard-20(22)-enolide
Synonyms	PubChem Synonyms
Exact mass	520.303620 (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	C29H44O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	62816 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-6-8-27(2)17(11-18)4-5-20-21(27)12-23(31)28(3)19(7-9-29(20,28)34)16-10-24(32) 35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18+,19-,20-,21+,22+,23-,25+,26-,27+,28+,29+/m1/s1
InChIKey	JFSXBMIFXZFKHD-ZDDLGXCGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H]([C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)O)C1)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Cardanolides
Distribution of Digoxigenin monodigitoxoside 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 Digoxigenin monodigitoxoside
External Links
Pubchem CID	93001
ChEBI ID	63496
HMDB ID	HMDB0060819
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)