Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27937
Common Name:	Griseofulvin
Systematic Name:	(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
RefMet Name:	Griseofulvin
Synonyms:	[PubChem Synonyms]
Exact Mass:	352.0714 (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:	C17H17ClO6
InChIKey:	DDUHZTYCFQRHIY-RBHXEPJQSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Aromatic polyketides [PK13]
LIPID MAPS subclass:	Dibenzofurans, griseofulvins, dibenzopyrans and xanthones [PK1306]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@@H]1CC(=O)C=C([C@@]21C(=O)c1c(cc(c(c1O2)Cl)OC)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441140
LIPID MAPS ID:	LMPK13060001
CHEBI ID:	27779
HMDB ID:	HMDB0014544
KEGG ID:	C06686
Chemspider ID:	389934
NP-MRD ID(NMR):	NP0006405
EPA CompTox DB:	DTXCID60209057
Plant Metabolite Hub(Pmhub):	MS000000822

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