Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70361
Common Name:	Dehydrocycloguanandin
Systematic Name:	8-hydroxy-2,2-dimethyl-pyrano[3,2-c]xanthen-7-one
RefMet Name:	Dehydrocycloguanandin
Synonyms:	Dehydrocycloquanandin; AC1NQYRD; C10055; SureCN2992768; 8-hydroxy-2,2-dimethylpyrano[3,2-c]xanthen-7-one [PubChem Synonyms]
Exact Mass:	294.0892 (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:	C18H14O4
InChIKey:	WTSFSOWKXDTLJX-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=Cc2ccc3c(=O)c4c(cccc4oc3c2O1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281625
KEGG ID:	C10055
EPA CompTox DB:	DTXCID40366011
Plant Metabolite Hub(Pmhub):	MS000021245

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