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Aspyrone

CAT: 0498-bs-75664C-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-75664C-01Size:1 mg
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CAS Number
17398-00-4
Conjugation
Unconjugated
Purity
>98% (HPLC)
Buffer
Solid
Solubility
Soluble in DMSO, acetone or methanol.
Smiles
C[C@@H]1OC1C1=C[C@H](O)[C@@H](C)OC1=O
Molecular Formula
C9H12O4
Molecular Weight
184.2
Storage Conditions
Stable for 1 year after receipt when stored at -20°C. After reconstitution protect from light at -20°C.
Appearance
White to off-white solid.

Chemical Information

Aspyrone

Aspyrone is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one in which the hydrogens at positions 3, 5S and 6R are replaced by (2S,3S)-3-methyloxiran-2-yl, hydroxy and methyl groups, respectively. It is a fungal metabolite isolated from Aspergillus melleus and exhibits nematicidal, antibacterial and antifungal properties. It has a role as a mycotoxin, a nematicide, an antibacterial agent and an Aspergillus metabolite. It is a polyketide, an epoxide, a secondary alcohol, a member of 2-pyranones and an antibiotic antifungal agent.

CAS Number17398-00-4
PubChem CID167653
IUPAC Name(2R,3S)-3-hydroxy-2-methyl-5-[(2S,3S)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one
Molecular FormulaC9H12O4
Molecular Weight184.19
XLogP-0.1
Topological Polar Surface Area59.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity271
SMILES
C[C@@H]1[C@H](C=C(C(=O)O1)[C@H]2[C@@H](O2)C)O
InChI
InChI=1S/C9H12O4/c1-4-7(10)3-6(9(11)13-4)8-5(2)12-8/h3-5,7-8,10H,1-2H3/t4-,5+,7+,8-/m1/s1
InChIKey
RCAULRNMJFUWRP-HETMPLHPSA-N
Chemical Structure
2D Structure
2D structure of Aspyrone
CAS: 17398-00-4
CID: 167653
Formula: C9H12O4
MW: 184.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight184.19
XLogP3-0.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass184.07355886
Monoisotopic Mass184.07355886
Topological Polar Surface Area59.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity271
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T37674-01Aspyrone
207074-01Aspyrone ((5S,6R) -5-Hydroxy-6-methyl-3- ((2S,3S) -3-methyl-oxiran-2-yl) -5,6-dihydro-2H-pyran-2-one)

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