Structure Database (LMSD)

Common Name
Aflatoxin B1
Systematic Name
Synonyms
LM ID
LMPK10000006
Status
Active
Exact Mass
Calculate m/z
312.06339
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
OQIQSTLJSLGHID-UHFFFAOYSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C12=C(OC3OC=CC13)C=C(OC)C1C3CCC(=O)C=3C(=O)OC2=1

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 5
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 253.32
Topological Polar Surface Area 79.11
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 3.46
Molar Refractivity 79.69

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Created at
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Updated at
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