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Pulvilloric acid

CAT: 0804-HY-N15064Size: 1 EachDry Ice: NoHazardous: No
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Description
Pulvilloric acid is an antifungal antibiotic found in Pen. pulvillorum 504[1].
CAS Number
7681-94-9
UNSPSC
12352005
Target
Antibiotic; Fungal
Related Pathways
Anti-infection
Field of Research
Infection
Smiles
OC(C1=CO[C@H](CCCCC)CC1=C2)=C(C(O)=O)C2=O
Molecular Formula
C15H18O5
Molecular Weight
278.30
References & Citations
[1]Christopher F Bender, et al. A biosynthetically inspired synthesis of (-) -berkelic acid and analogs. Tetrahedron. 2018 Mar 1;74 (9) :909-919.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-6-oxo-3-pentyl-, (R)-

Pulvilloric acid has been reported in Penicillium simplicissimum and Penicillium pulvillorum with data available.

CAS Number7681-94-9
PubChem CID54706589
IUPAC Name(3R)-8-hydroxy-6-oxo-3-pentyl-3,4-dihydroisochromene-7-carboxylic acid
Molecular FormulaC15H18O5
Molecular Weight278.30
XLogP3
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count20
Formal Charge0
Complexity524
SMILES
CCCCC[C@@H]1CC2=CC(=O)C(=C(C2=CO1)O)C(=O)O
InChI
InChI=1S/C15H18O5/c1-2-3-4-5-10-6-9-7-12(16)13(15(18)19)14(17)11(9)8-20-10/h7-8,10,17H,2-6H2,1H3,(H,18,19)/t10-/m1/s1
InChIKey
KPYJKXACXGIDBE-SNVBAGLBSA-N
Chemical Structure
2D Structure
2D structure of 3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-6-oxo-3-pentyl-, (R)-
CAS: 7681-94-9
CID: 54706589
Formula: C15H18O5
MW: 278.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight278.30
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass278.11542367
Monoisotopic Mass278.11542367
Topological Polar Surface Area83.8 Ų
Heavy Atom Count20
Formal Charge0
Complexity524
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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