RefMet Compound Details

RefMet ID	RM0128454
MW structure	54404 (View MW Metabolite Database details)
RefMet name	Delphinidin 3-glucoside
Alternative name	Delphinidin 3-O-beta-D-glucoside
Systematic name	5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl beta-D-glucopyranoside
SMILES	c1c(cc(c(c1O)O)O)c1c(cc2c(cc(cc2[o+]1)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)
Exact mass	465.103301 (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	C21H21O12	View other entries in RefMet with this formula
InChI	InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17 -19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1
InChIKey	XENHPQQLDPAYIJ-PEVLUNPASA-O	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Anthocyanidins
Pubchem CID	443650
ChEBI ID	31463
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)