Structure database (LMSD)
Return to Databases Overview

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK10000006
Common NameAflatoxin B1 (W)
Systematic Name-
Synonyms-
Exact Mass
312.0634 (neutral)    Calculate m/z:
FormulaC17H12O6
CategoryPolyketides [PK]
Main ClassAflatoxins and related substances [PK10]
Sub Class-
PubChem CID14403
KEGG IDC06800
HMDB IDHMDB0006552
CHEBI ID125421
CAYMAN ID11293
InChIKeyOQIQSTLJSLGHID-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3
Click to highlight InChI
SMILES
C12=C(OC3OC=CC13)C=C(OC)C1C3CCC(=O)C=3C(=O)OC2=1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings5Aromatic Rings2Rotatable Bonds1
 van der Waals
Molecular Volume		253.32Topological Polar
Surface Area		79.11Hydrogen
Bond Donors		0Hydrogen
Bond Acceptors		6
 logP3.46Molar
Refractivity		79.69