Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70368
Common Name:	Jacareubin
Systematic Name:	5,9,10-trihydroxy-2,2-dimethyl-pyrano[3,2-b]xanthen-6-one
RefMet Name:	Jacareubin
Synonyms:	AC1NQYSV; C10074 [PubChem Synonyms]
Exact Mass:	326.0790 (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:	C18H14O6
InChIKey:	UCLUVPCGXYTYEK-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzopyrans [C0000123]
ClassyFire subclass:	1-benzopyrans [C0003410]
ClassyFire direct parent:	Pyranoxanthones [C0003521]
SMILES:	CC1(C)C=Cc2c(cc3c(c2O)c(=O)c2ccc(c(c2o3)O)O)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281644
KEGG ID:	C10074
EPA CompTox DB:	DTXCID20114012
Plant Metabolite Hub(Pmhub):	MS000021364

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