RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135173
RefMet name	Sterigmatocystin
Systematic name	(3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one
Synonyms	PubChem Synonyms
Exact mass	324.063390 (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	C18H12O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	21372 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1
InChIKey	UTSVPXMQSFGQTM-DCXZOGHSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc2c([C@@H]3C=CO[C@@H]3O2)c2c1c(=O)c1c(cccc1o2)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Aflatoxins
Sub Class	Aflatoxins
Distribution of Sterigmatocystin 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 Sterigmatocystin
External Links
Pubchem CID	5280389
LIPID MAPS	LMPK10000001
ChEBI ID	18227
KEGG ID	C00961
HMDB ID	HMDB0030588
EPA CompTox	DTXCID901280
NPAtlas DB	NP005925
Spectral data for Sterigmatocystin standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)