Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK10000001
Common NameSterigmatocystin (W)
Systematic Name-
Synonyms-
Exact Mass
324.0634 (neutral)    Calculate m/z:
FormulaC18H12O6
CategoryPolyketides [PK]
Main ClassAflatoxins and related substances [PK10]
Sub Class-
PubChem CID5280389
KEGG IDC00961
CHEBI ID18227
CAYMAN ID11441
InChIKeyUTSVPXMQSFGQTM-DCXZOGHSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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
SMILESC12OC3=C(C(O)=CC=C3)C(=O)C=1C(=CC1O[C@@]3([H])OC=C[C@@]3([H])C2=1)OC
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings5Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
257.08Topological Polar
Surface Area
82.27Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP4.19Molar
Refractivity
86.21