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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK10000004
Common NameDihydromethylsterigmatocystin
Systematic Name-
Synonyms-
Exact Mass
342.0740 (neutral)    Calculate m/z:
FormulaC18H14O7
CategoryPolyketides [PK]
Main ClassAflatoxins and related substances [PK10]
Sub Class-
PubChem CID5280636
KEGG IDC03944
CHEBI ID4572
InChIKeyFAYWFTGEUVDVPA-ULCDLSAGSA-N  Show lipids differing only in stereochemistry/bond geometry
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
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SMILES
C12OC3=C(C(O)=CC=C3)C(=O)C=1C(=C(O)C1O[C@@]3([H])OCC[C@@]3([H])C2=1)OC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings5Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
268.51Topological Polar
Surface Area
102.50Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP4.06Molar
Refractivity
88.71