Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69178
Common Name:	Conchosin A
Systematic Name:	[(3aR,4S,6aR,8R,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-3-chloro-2-hydroxy-2-methyl-propanoate
RefMet Name:	Conchosin A
Synonyms:	C09363; AC1L9CE5 [PubChem Synonyms]
Exact Mass:	278.1154 (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:	C15H18O5
InChIKey:	FMMLMVQJDDLENY-IUYSZMJMSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C=C1[C@@H]2CC[C@@H]3CO[C@@H]4CC(=O)[C@@](C)([C@@H]2OC1=O)[C@]34O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442183
KEGG ID:	C09363
EPA CompTox DB:	DTXCID40964258
Plant Metabolite Hub(Pmhub):	MS000020654

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