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Aflatoxicol

CAT: 0931-T13531-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T13531-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
29611-03-8
Target
Others, Drug Metabolite
Related Pathways
Others, Metabolism
Bioactivity
Aflatoxin (Aflatoxin R0) is a mutagenic and carcinogenic mycotoxin that is derived from aflatoxin B1 through metabolic processes facilitated by Rhizopus spp.
Smiles
O(C)C=1C2=C(C=3[C@]4([C@@](OC3C1)(OC=C4)[H])[H])OC(=O)C5=C2CC[C@@H]5O
Molecular Formula
C17H14O6
Molecular Weight
314.29
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Aflatoxicol

Aflatoxicol is a metabolite of aflatoxin B1, one of the mycotoxins from Aspergillus flavus and A. parasiticus. Aflatoxins are toxic and probably among the most carcinogenic substances known. They are common and widespread in nature and can colonize and contaminate grain before harvest or during storage. (L1956)

CAS Number29611-03-8
PubChem CID104744
IUPAC Name(3S,7R,16S)-16-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaen-18-one
Molecular FormulaC17H14O6
Molecular Weight314.29
XLogP1.2
Topological Polar Surface Area74.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity610
SMILES
COC1=C2C3=C([C@H](CC3)O)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1
InChI
InChI=1S/C17H14O6/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/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9-,17+/m0/s1
InChIKey
WYIWLDSPNDMZIT-IRWWLHRVSA-N
Chemical Structure
2D Structure
2D structure of Aflatoxicol
CAS: 29611-03-8
CID: 104744
Formula: C17H14O6
MW: 314.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.29
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass314.07903816
Monoisotopic Mass314.07903816
Topological Polar Surface Area74.2 Ų
Heavy Atom Count23
Formal Charge0
Complexity610
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-A357543-1MGAflatoxicol
MSS1042-01Pribolab® Aflatoxicol

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