RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135175
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	21375 (Download molfile/View MW Metabolite Database details)
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
SMILES	COc1c2c(=O)c3c(cccc3oc2c2[C@@H]3CCO[C@@H]3Oc2c1O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Aflatoxins
Sub Class	Aflatoxins
Distribution of Dihydromethylsterigmatocystin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Dihydromethylsterigmatocystin
External Links
Pubchem CID	5280636
LIPID MAPS	LMPK10000004
ChEBI ID	4572
KEGG ID	C03944
HMDB ID	HMDB0030591
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)