Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21373
Common Name:	6-Demethylsterigmatocystin
Systematic Name:	(3S,7R)-11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),4,10,14,16,18-heptaen-13-one
RefMet Name:	6-Demethylsterigmatocystin
Synonyms:	[PubChem Synonyms]
Exact Mass:	310.0477 (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:	C17H10O6
InChIKey:	RQQOEIJLJPCYJR-BWKAKNAASA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Aflatoxins and related substances [PK10]
SMILES:	c1cc(c2c(c1)oc1c3[C@@H]4C=CO[C@@H]4Oc3cc(c1c2=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:	5280620
LIPID MAPS ID:	LMPK10000002
CHEBI ID:	18236
HMDB ID:	HMDB0033657
KEGG ID:	C03683
MetaCyc ID:	6-DEMETHYLSTERIGMATOCYSTIN
Plant Metabolite Hub(Pmhub):	MS000018036

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