Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69082
Common 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
RefMet Name:	Cascarillin
Synonyms:	C09071; AC1L9C3Q [PubChem Synonyms]
Exact Mass:	408.2148 (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:	C22H32O7
InChIKey:	ZOWKQQIGQBVKSV-BZLLESMPSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
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
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442011
HMDB ID:	HMDB0036836
KEGG ID:	C09071
EPA CompTox DB:	DTXCID80819556
Plant Metabolite Hub(Pmhub):	MS000020424

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