Structure database (LMSD)

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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 ID2504
CAYMAN ID11293
InChIKeyOQIQSTLJSLGHID-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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
SMILESC12=C(OC3OC=CC13)C=C(OC)C1C3CCC(=O)C=3C(=O)OC2=1
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