AFT

AFLATOXIN B1

Created:	2010-06-28
Last modified:	2011-06-04

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2 entries where AFT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	2
Bond Count	39
Aromatic Bond Count	6

2D diagram of AFT

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Chemical Component Summary
Name	AFLATOXIN B1
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₁₇ H₁₂ O₆
Molecular Weight	312.274
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C5C=4C(=O)Oc3c1c(OC2OC=CC12)cc(OC)c3C=4CC5
SMILES	CACTVS	3.352	COc1cc2O[CH]3OC=C[CH]3c2c4OC(=O)C5=C(CCC5=O)c14
SMILES	OpenEye OEToolkits	1.6.1	COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C=COC5O2
Canonical SMILES	CACTVS	3.352	COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14
Canonical SMILES	OpenEye OEToolkits	1.6.1	COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5C=CO[C@@H]5O2
InChI	InChI	1.03	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/t8-,17+/m0/s1
InChIKey	InChI	1.03	OQIQSTLJSLGHID-WNWIJWBNSA-N

Related Resource References

Resource Name	Reference
PubChem	186907
ChEMBL	CHEMBL1697694
ChEBI	CHEBI:2504
CCDC/CSD	AFLATC

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