Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68261
Common Name:	Paucin
Systematic Name:	[(2R,3S,4S,5R,6R)-6-[[(3aR,5R,5aS,6S,8aS,9aR)-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate
RefMet Name:	Paucin
Synonyms:	AC1L4PM8; KST-1A3793; KST-1A3794 [PubChem Synonyms]
Exact Mass:	468.1995 (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:	C23H32O10
InChIKey:	GUDGKGBWXIZDPA-ZOWPBZTMSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C15 isoprenoids
SMILES:	C[C@@H]1C[C@@H]2[C@H](C[C@]3(C)C(=O)C[C@@H]([C@@H]13)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)O)O)O)C(=C)C(=O)O2
Studies:	Available studies (via RefMet name)

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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