Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70959
Common Name:	Parsonsine
Systematic Name:	[(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate
RefMet Name:	Parsonsine
Synonyms:	C10357 [PubChem Synonyms]
Exact Mass:	439.2206 (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:	C22H33NO8
InChIKey:	MPPSDVYCCOJJIB-QCNRXRGQSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Macrolides and analogues [C0000147]
ClassyFire subclass:	Macrolides and analogues [C0000147]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	CC(C)[C@]1(CC(=O)O[C@H](C)[C@@](C(C)C)(C(=O)OCC2=CCN3CC[C@H]([C@@H]23)OC1=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	15060933
KEGG ID:	C10357
EPA CompTox DB:	DTXCID80222788
Plant Metabolite Hub(Pmhub):	MS000021581

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