RefMet Compound Details

MW structure	69413 (View MW Metabolite Database details)
RefMet name	Pedunculagin
Systematic name	(2R,3S)-6-[(2R,3S,4R)-3,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-yl]-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
SMILES	c1c2c(c3c(cc(c(c3O)O)O)C(=O)OC3[C@@H](COC2=O)OC(C2[C@H]3OC(=O)c3cc(c(c(c3c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O)c(c( c1O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	784.075922 (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	C34H24O22	View other entries in RefMet with this formula
InChI	InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49 )8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27?,28+,29?,34?/m1/s1
InChIKey	IYMHVUYNBVWXKH-LBEFUIRSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Tannins
Sub Class	Tannins
Pubchem CID	118701411
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)