Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68941
Common Name:	Chaparrolide
Systematic Name:	4,6,7,8-tetramethoxydibenzofuran-3-ol
RefMet Name:	Chaparrolide
Synonyms:	C08758; AC1L9BO1; CHEMBL2314661 [PubChem Synonyms]
Exact Mass:	366.2042 (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:	C20H30O6
InChIKey:	KBORUIMKALHADL-DXKQOFSOSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C[C@@H]1C[C@@H]([C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@@]3(C)[C@@H](CC(=O)O1)[C@@H](C)[C@@H](C(=O)[C@H]23)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:	441792
KEGG ID:	C08758
EPA CompTox DB:	DTXCID70964145
Plant Metabolite Hub(Pmhub):	MS000020166

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