Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27913
Common Name:	Griseorhodin A
Systematic Name:	2',3,4,9-tetrahydroxy-7-methoxy-6'-methylspiro[3H-benzo[f][1]benzofuran-2,14'-5,12,15-trioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,6,8-tetraene]-4',5,8-trione
RefMet Name:	Griseorhodin A
Synonyms:	[PubChem Synonyms]
Exact Mass:	508.0642 (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:	C25H16O12
InChIKey:	MRNNMFMPNANLHB-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Aromatic polyketides [PK13]
LIPID MAPS subclass:	Naphthalenes and naphthoquinones [PK1302]
SMILES:	Cc1cc2cc3c(c(c2c(=O)o1)O)OC1(C(c2c(c4C(=O)C=C(C(=O)c4c(c2O1)O)OC)O)O)C1C3O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282051
LIPID MAPS ID:	LMPK13020001
CHEBI ID:	29606
KEGG ID:	C12048
Natural Products Atlas ID:	NP020305
Plant Metabolite Hub(Pmhub):	MS000022798

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