RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137249
RefMet name	Cerbertin
Systematic name	(3ß,5ß,11a,12a)-3-[(2-O-Acetyl-6-deoxy-3-O-methyl-a-L-glucopyranosyl)oxy]-14-hydroxy-11,12-epoxycard-20(22)-enolide
Synonyms	PubChem Synonyms
Exact mass	604.288365 (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	C32H44O11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68968 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C32H44O11/c1-15-24(36)26(38-4)27(41-16(2)34)29(40-15)42-19-7-9-31(14-33)18(12-19)5-6-21-23(31)25-28(43-25)30(3)20(8-10-32 (21,30)37)17-11-22(35)39-13-17/h11,14-15,18-21,23-29,36-37H,5-10,12-13H2,1-4H3/t15-,18+,19-,20+,21+,23+,24-,25-,26+,27-,28-,29-,30 -,31+,32-/m0/s1
InChIKey	NIVUJUXAQJVVHT-SXAYMNBUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]1CC[C@@]2(C=O)[C@H](CC[C@@H]3[C@@H]2[C@H]2[C@@H]([C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)O2)C1)OC(=O)C)OC)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Cardanolides
Distribution of Cerbertin 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 Cerbertin
External Links
Pubchem CID	441851
ChEBI ID	3555
KEGG ID	C08857
EPA CompTox	DTXCID80964156
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)