RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118258
RefMet name	Caryoptin
Systematic name	[(1S,2R,4S,4aR,5R,6R,8aR)-1-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-4,6-diacetoxy-1,2-dimethyl-spiro[decalin-5,2'-oxirane]-4a-yl]methyl acetate
Synonyms	PubChem Synonyms
Exact mass	492.235933 (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	C26H36O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69081 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/ h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20-,21?,22+,23+,24+,25+,26-/m1/s1
InChIKey	QVORLEZTALRJNW-WTNYKHKRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1C[C@@H]([C@]2(COC(=O)C)[C@H](CC[C@H]([C@@]32CO3)OC(=O)C)[C@@]1(C)C1C[C@H]2C=CO[C@H]2O1)OC(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Carboxylic acids
Sub Class	Tricarboxylic acids
Distribution of Caryoptin 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 Caryoptin
External Links
Pubchem CID	118701298
ChEBI ID	3443
KEGG ID	C09070
EPA CompTox	DTXCID20964216
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)