Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70362
Common Name:	6-Deoxyjacareubin
Systematic Name:	5,10-dihydroxy-2,2-dimethyl-pyrano[3,2-b]xanthen-6-one
RefMet Name:	6-Deoxyjacareubin
Synonyms:	6-Desoxyjacareubin; 6-Dehydroxyjacareubin; AC1NQYRP; Jacareubin, 6-deoxy- [PubChem Synonyms]
Exact Mass:	310.0841 (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:	C18H14O5
InChIKey:	NHNIESSJWQBRJW-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Xanthones
SMILES:	CC1(C)C=Cc2c(cc3c(c2O)c(=O)c2cccc(c2o3)O)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281629
CHEBI ID:	2183
KEGG ID:	C10059
EPA CompTox DB:	DTXCID2089911
Plant Metabolite Hub(Pmhub):	MS000021248

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