Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69081
Common 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
RefMet Name:	Caryoptin
Synonyms:	C09070; AC1L9C3N [PubChem Synonyms]
Exact Mass:	492.2359 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C26H36O9
InChIKey:	QVORLEZTALRJNW-WTNYKHKRSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Tricarboxylic acids and derivatives [C0001986]
ClassyFire direct parent:	Tricarboxylic acids and derivatives [C0001986]
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
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701298
KEGG ID:	C09070
EPA CompTox DB:	DTXCID20964216
Plant Metabolite Hub(Pmhub):	MS000020423

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y