RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136753
RefMet name	Quassimarin
Systematic name	(1beta,11beta,12alpha,15beta)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl (2R)-2-(acetyloxy)-2-methylbutanoate
Synonyms	PubChem Synonyms
Exact mass	536.225765 (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	C27H36O11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50020 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H36O11/c1-7-24(4,38-12(3)28)23(34)37-17-19-26(6)21(32)16(30)18-25(5)13(11(2)8-14(29)20(25)31)9-15(36-22(17)33)27(18,19 )10-35-26/h8,13,15-21,30-32H,7,9-10H2,1-6H3/t13-,15+,16+,17+,18+,19-,20+,21-,24+,25-,26+,27+/m0/s1
InChIKey	FXMIXHYJCNZLFE-UDLAVWPNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@](C)(C(=O)O[C@@H]1[C@H]2[C@]3(C)[C@H]([C@@H]([C@@H]4[C@]5(C)[C@@H](C[C@H]([C@@]24CO3)OC1=O)C(=CC(=O)[C@H]5O)C)O)O)OC(=O)C 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 Quassimarin 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 Quassimarin
External Links
Pubchem CID	9871858
ChEBI ID	8691
KEGG ID	C08777
HMDB ID	HMDB0036888
EPA CompTox	DTXCID20221533
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)