RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128159
RefMet name	Astragaloside III
Systematic name	(3beta,6alpha,9beta,16beta,20R,24S)-6,16,25-trihydroxy-20,24-epoxy-9,19-cyclolanostan-3-yl 2-O-beta-D-glucopyranosyl-beta-D-xylopyranoside
Synonyms	PubChem Synonyms
Exact mass	784.460910 (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	C41H68O14	View other entries in RefMet with this formula
Molecular descriptors
Molfile	52978 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32( 39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-, 27+,28-,29+,30+,31-,32-,33-,34-,37+,38-,39+,40-,41+/m0/s1
InChIKey	FVFSMBDVZVUETN-BQAOMNQWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)[C@H](CC[C@@]23C[C@@]43CC[C@]3(C)[C@H]([C@H](C[C@@]3(C)[C@@H]4C[C@@H]([C@@H]12)O)O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Cycloartanols
Distribution of Astragaloside III 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 Astragaloside III
External Links
Pubchem CID	441905
ChEBI ID	2897
KEGG ID	C08924
HMDB ID	HMDB0248674
EPA CompTox	DTXCID60964174
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)