RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135174
RefMet name	6-Demethylsterigmatocystin
Systematic name	(3S,7R)-11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),4,10,14,16,18-heptaen-13-one
Synonyms	PubChem Synonyms
Exact mass	310.047740 (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	C17H10O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	21373 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1
InChIKey	RQQOEIJLJPCYJR-BWKAKNAASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(c2c(c1)oc1c3[C@@H]4C=CO[C@@H]4Oc3cc(c1c2=O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Aflatoxins
Sub Class	Aflatoxins
Distribution of 6-Demethylsterigmatocystin 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 6-Demethylsterigmatocystin
External Links
Pubchem CID	5280620
LIPID MAPS	LMPK10000002
ChEBI ID	18236
KEGG ID	C03683
HMDB ID	HMDB0033657
MetaCyc ID	6-DEMETHYLSTERIGMATOCYSTIN
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)