RefMet Compound Details

MW structure	21375 (View MW Metabolite Database details)
RefMet name	Dihydromethylsterigmatocystin
Systematic name	(3S,7R)-10,15-dihydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14,16,18-hexaen-13-one
SMILES	COc1c2c(=O)c3c(cccc3oc2c2[C@@H]3CCO[C@@H]3Oc2c1O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	342.073955 (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	C18H14O7	View other entries in RefMet with this formula
InChI	InChI=1S/C18H14O7/c1-22-16-12-13(20)11-8(19)3-2-4-9(11)24-15(12)10-7-5-6-23-18(7)25-17(10)14(16)21/h2-4,7,18-19,21H,5-6H2,1H3/t7-, 18+/m0/s1
InChIKey	FAYWFTGEUVDVPA-ULCDLSAGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Aflatoxins
Sub Class	Aflatoxins
Pubchem CID	5280636
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)