RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0043219
RefMet 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
Synonyms	PubChem Synonyms
Exact mass	410.172940 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C24H26O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	44142 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(11-16(26)22(14)28-5)29-18-10-15(25)13-8-9-24(3,4)30-23(13)20(18)21(19)27/h6,10-11,25-26H,7- 9H2,1-5H3
InChIKey	JUHXHWKPHWGZKL-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=CCc1c2c(cc(c1OC)O)oc1cc(c3CCC(C)(C)Oc3c1c2=O)O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Aromatic polyketides
Sub Class	Xanthones
Distribution of 1-Isomangostin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting 1-Isomangostin
External Links
Pubchem CID	5281641
ChEBI ID	636
KEGG ID	C10071
HMDB ID	HMDB0029981
Chemspider ID	4444960
EPA CompTox	DTXCID40366016
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)