Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44142
Common Name:	1-Isomangostin
Systematic Name:	5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-en-1-yl)-2,3,4,12-tetrahydro-1,7-dioxatetraphen-12-one
RefMet Name:	1-Isomangostin
Synonyms:	[PubChem Synonyms]
Exact Mass:	410.1729 (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:	C24H26O6
InChIKey:	JUHXHWKPHWGZKL-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzopyrans [C0000123]
ClassyFire subclass:	1-benzopyrans [C0003410]
ClassyFire direct parent:	8-prenylated xanthones [C0003519]
SMILES:	CC(=CCc1c2c(cc(c1OC)O)oc1cc(c3CCC(C)(C)Oc3c1c2=O)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281641
CHEBI ID:	567673
HMDB ID:	HMDB0029981
KEGG ID:	C10071
Chemspider ID:	4444960
EPA CompTox DB:	DTXCID40366016
Plant Metabolite Hub(Pmhub):	MS000021362

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