RefMet Compound Details

MW structure	70325 (View MW Metabolite Database details)
RefMet name	Garcinol
Systematic name	(1S,3Z,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxy-methylene]-1-[(2S)-2-isopropenyl-5-methyl-hex-4-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILES	CC(=CC[C@@H](C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)/C(=C(/c3ccc(c(c3)O)O)\O)/C1=O)C2=O)C(=C)C)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	602.360739 (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	C38H50O6	View other entries in RefMet with this formula
InChI	InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14- 16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/b32-31-/t27-,28+,37+,38-/m0/s1
InChIKey	DTTONLKLWRTCAB-BZSUNBQASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C10 isoprenoids
Pubchem CID	5281560
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)