RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135387
RefMet name	Quassin
Systematic name	(1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
Synonyms	PubChem Synonyms
Exact mass	388.188590 (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	C22H28O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	28736 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2 ,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1
InChIKey	IOSXSVZRTUWBHC-LBTVDEKVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1C=C(C(=O)[C@@]2(C)[C@H]1C[C@@H]1[C@@]3(C)[C@@H](CC(=O)O1)C(=C(C(=O)[C@H]23)OC)C)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C30 isoprenoids
Distribution of Quassin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Quassin
External Links
Pubchem CID	65571
LIPID MAPS	LMPR0106110002
ChEBI ID	8692
KEGG ID	C08778
HMDB ID	HMDB0036587
EPA CompTox	DTXCID40810524
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)