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Nectriapyrone

CAT: 0013-GTR19229049-04Size: 4 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229049-04Size:4 mg
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Description
Nectriapyrone (CAS 57685-79-7) is a small molecule used in life science research. It serves as a valuable tool compound for in vitro studies investigating biological pathways and mechanisms in areas such as cell biology and biochemistry.
CAS Number
57685-79-7
Smiles
COc1cc (oc (=O) c1C) C (\C) =C\C
Molecular Formula
C11H14O3
Molecular Weight
194.23
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Nectriapyrone

Nectriapyrone is a member of the class of nectriapyrones that is pyran-2-one which is substituted at positions 3, 4, and 6 by methyl, methoxy, and but-2-en-2-yl groups, respectively in which the butenyl substituent has E configuration. A fungal metabolite that has been induced in the rice blast fungus Pyricularia oryzae by overexpression of a polyketide synthase gene (NEC1) and an O-methyltransferase gene (NEC2). It has a role as a fungal metabolite. It is functionally related to a desmethylnectriapyrone.

CAS Number57685-79-7
PubChem CID5358550
IUPAC Name6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
Molecular FormulaC11H14O3
Molecular Weight194.23
XLogP2.5
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity346
SMILES
C/C=C(\C)/C1=CC(=C(C(=O)O1)C)OC
InChI
InChI=1S/C11H14O3/c1-5-7(2)9-6-10(13-4)8(3)11(12)14-9/h5-6H,1-4H3/b7-5+
InChIKey
NRLCQITWKJENAT-FNORWQNLSA-N
Chemical Structure
2D Structure
2D structure of Nectriapyrone
CAS: 57685-79-7
CID: 5358550
Formula: C11H14O3
MW: 194.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight194.23
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass194.094294304
Monoisotopic Mass194.094294304
Topological Polar Surface Area35.5 Ų
Heavy Atom Count14
Formal Charge0
Complexity346
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T124624-01Nectriapyrone

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