RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0046866
RefMet name	Cascarillin
Systematic name	[(2R,3S,4S,4aS,7R,8R,8aR)-4-formyl-4-[(2R)-2-(3-furyl)-2-hydroxy-ethyl]-7,8-dihydroxy-3,8,8a-trimethyl-decalin-2-yl] acetate
Synonyms	PubChem Synonyms
Exact mass	408.214805 (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	C22H32O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69082 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H, 5-6,9-10H2,1-4H3/t13-,16-,17-,18+,19-,20-,21+,22-/m1/s1
InChIKey	ZOWKQQIGQBVKSV-BZLLESMPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1[C@@H](C[C@]2(C)[C@H](CC[C@H]([C@]2(C)O)O)[C@]1(C[C@H](c1ccoc1)O)C=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	C20 isoprenoids
Distribution of Cascarillin 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 Cascarillin
External Links
Pubchem CID	442011
ChEBI ID	3445
KEGG ID	C09071
HMDB ID	HMDB0036836
EPA CompTox	DTXCID80819556
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)