RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0041905
RefMet name	Mascaroside
Systematic name	[(1R,4S,12R,13S,14S,16S,17R,18R)-14,17,18-Trihydroxy-12-methyl-10-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methyl ß-D-glucopyranoside
Synonyms	PubChem Synonyms
Exact mass	524.225765 (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	C26H36O11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69109 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9 -27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3/t11-,13-,14+,16-,17-,18+,19-,21+,22-,23-,24-,25-,26+/m1/s1
InChIKey	SJBDVPKAXKLGPV-UKNYEQEFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@]12CC(=O)c3c(cco3)[C@H]1CC[C@@]13C[C@@H](C[C@@H]([C@@H]21)O)[C@@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)([C@@H]3O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Naphthofurans
Sub Class	Naphthofurans
Distribution of Mascaroside 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 Mascaroside
External Links
Pubchem CID	442057
ChEBI ID	6697
KEGG ID	C09132
HMDB ID	HMDB0035603
EPA CompTox	DTXCID60964230
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)