RefMet Compound Details

MW structure	70433 (View MW Metabolite Database details)
RefMet name	Hellicoside
Systematic name	[(2R,3R,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
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)
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
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
Super Class	Organic acids
Main Class	Phenylpropanoids
Sub Class	Coumaric acids
Pubchem CID	5281778
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)