RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0158012
RefMet name	Corilagin
Systematic name	1-O-galloyl-3,6-hexahydroxydiphenic acid-beta-D-glucopyranose
Synonyms	PubChem Synonyms
Exact mass	634.080614 (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	C27H22O18	View other entries in RefMet with this formula
Molecular descriptors
Molfile	44887 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41) 44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1
InChIKey	TUSDEZXZIZRFGC-XIGLUPEJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H]([C@@H]2[C@@H]([C@@H](COC(=O)c3cc(c(c(c3c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O1)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Tannins
Sub Class	Tannins
Distribution of Corilagin 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 Corilagin
External Links
Pubchem CID	73568
ChEBI ID	3884
KEGG ID	C10219
HMDB ID	HMDB0031457
Chemspider ID	66248
EPA CompTox	DTXCID00813536
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)