Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70265
Common Name:	EUPAROTIN ACETATE
Systematic Name:	[(3aR,4R,6R,6aR,7R,9aS,9bS)-7-acetoxy-9a-hydroxy-9-methyl-3-methylene-2-oxo-spiro[3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (Z)-2-methylbut-2-enoate
RefMet Name:	Euparotin acetate
Synonyms:	MLS002701953; NSC104943; Euparotin, acetate; AC1NQYHM; CHEMBL404627 [PubChem Synonyms]
Exact Mass:	418.1628 (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:	C22H26O8
InChIKey:	RGPNOZYPJYBPCP-UPVVJIFBSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@@H](C=C(C)[C@@]2([C@@H]2[C@@H]1C(=C)C(=O)O2)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:	5281456
KEGG ID:	C09435
EPA CompTox DB:	DTXCID901070344
Plant Metabolite Hub(Pmhub):	MS000020714

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