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Alternariol

CAT: 0013-GTR19204065-01Size: 1 mgDry Ice: NoHazardous: No
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Description
Alternariol
CAS Number
641-38-3
Product Name Alternative
Alternariol
Field of Research
Immunology & Inflammation
Purity
99.57% (May vary between batches)
Solubility
DMSO:20 mg/mL (77.45 mM)
Smiles
O=C1OC2=CC (O) =CC (=C2C=3C=C (O) C=C (O) C13) C
Molecular Formula
C14H10O5
Molecular Weight
258.23
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Alternariol

Alternariol is a benzochromenone that is 6H-benzo[c]chromen-6-one which is substituted by a methyl group at position 1 and by hydroxy groups at positions 3, 7, and 9. It is the most important mycotoxin produced by the black mould Alternaria species, which are the most common mycoflora infecting small grain cereals worldwide. It has a role as a metabolite, a mycotoxin and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a member of phenols and a benzochromenone.

CAS Number641-38-3
PubChem CID5359485
IUPAC Name3,7,9-trihydroxy-1-methylbenzo[c]chromen-6-one
Molecular FormulaC14H10O5
Molecular Weight258.23
XLogP2.9
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count19
Formal Charge0
Complexity371
SMILES
CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O
InChI
InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3
InChIKey
CEBXXEKPIIDJHL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Alternariol
CAS: 641-38-3
CID: 5359485
Formula: C14H10O5
MW: 258.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight258.23
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass258.05282342
Monoisotopic Mass258.05282342
Topological Polar Surface Area87 Ų
Heavy Atom Count19
Formal Charge0
Complexity371
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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