RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0161045
RefMet name	Myricoside
Systematic name	3,4-dihydroxy-beta-phenethyl-O-beta-D-apiofuranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-3)-4-0-caffeoyl-beta-D-glucopyranoside
Synonyms	PubChem Synonyms
Exact mass	756.247679 (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	C34H44O19	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70435 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C34H44O19/c1-15-24(42)28(52-33-30(45)34(46,13-36)14-48-33)25(43)32(49-15)53-29-26(44)31(47-9-8-17-3-6-19(38)21(40)11-17)5 0-22(12-35)27(29)51-23(41)7-4-16-2-5-18(37)20(39)10-16/h2-7,10-11,15,22,24-33,35-40,42-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+, 26+,27+,28+,29+,30-,31+,32-,33-,34+/m0/s1
InChIKey	KAKUSAKVVYFENV-SBLIKUSGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](OCCc2ccc(c(c2)O)O)O[C@H](CO)[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Oligosaccharides
Sub Class	Oligosaccharides
Distribution of Myricoside 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 Myricoside
External Links
Pubchem CID	5281784
ChEBI ID	7055
KEGG ID	C10479
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)