LIPID MAPS® Maintenance
Routine maintenance of the LIPID MAPS® web systems is scheduled for Friday 25th September, 2020.
LIPID MAPS® services will be 'at risk' all day. We apologise for any inconvenience this may cause.

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
InChI
InChI=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
Click to highlight InChI
SMILES
C12OC3=C(C(O)=CC=C3)C(=O)C=1C(=CC1O[C@@]3([H])OC=C[C@@]3([H])C2=1)OC
Click to highlight SMILES
MS SpectraView MoNA 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