RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0012472
RefMet name	Hellicoside
Systematic name	2-Hydroxy-2-(3,4-dihydroxyphenyl)ethyl 3-O-beta-D-glucopyranosyl-4-O-(3,4-dihydroxycinnamoyl)-beta-D-glucopyranoside
Synonyms	PubChem Synonyms
Exact mass	656.195255 (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	C29H36O17	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70433 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C29H36O17/c30-9-19-22(38)23(39)24(40)29(43-19)46-27-25(41)28(42-11-18(36)13-3-5-15(33)17(35)8-13)44-20(10-31)26(27)45-21( 37)6-2-12-1-4-14(32)16(34)7-12/h1-8,18-20,22-36,38-41H,9-11H2/b6-2+/t18-,19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1
InChIKey	IKASMYQBXBUEQS-AEAUTZEXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(c(cc1/C=C/C(=O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)OC[C@H](c1ccc(c(c1)O)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Phenylpropanoids
Sub Class	Cinnamic acids
Distribution of Hellicoside in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Hellicoside
External Links
Pubchem CID	5281778
ChEBI ID	5646
KEGG ID	C10466
EPA CompTox	DTXCID901070382
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)