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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK10000003
Common Name7-O-Methylsterigmatocystin
Systematic Name-
Synonyms-
Exact Mass
338.0790 (neutral)    Calculate m/z:
FormulaC19H14O6
CategoryPolyketides [PK]
Main ClassAflatoxins and related substances [PK10]
Sub Class-
PubChem CID104940
KEGG IDC03686
CHEBI ID18171
CAYMAN ID22070
InChIKeyJKUJKKGMOZDDJV-ZRNGKTOUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1
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SMILES
C12[C@]3([H])C=CO[C@]3([H])OC=1C=C(OC)C1C(=O)C3=C(C=CC=C3OC)OC2=1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings5Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
274.38Topological Polar
Surface Area
71.27Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
6
 logP4.50Molar
Refractivity
91.10