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Flagranone C

CAT: 0804-HY-N14592Size: 1 EachDry Ice: NoHazardous: No
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Description
Flagranone C is a natural product found in Arthrobotrys flagrans[1].
CAS Number
255064-43-8
UNSPSC
12352005
Target
Others
Related Pathways
Others
Field of Research
Others
Smiles
O=C/C(C)=C/C(C12C(C(C(COC(C)=O)=CC2=O)=O)([H])O1)OC(C)=O
Molecular Formula
C16H16O8
Molecular Weight
336.29
References & Citations
[1]M G Anderson, et al. Structures of flagranones A, B and C, cyclohexenoxide antibiotics from the nematode-trapping fungus Duddingtonia flagrans. J Antibiot (Tokyo) . 1999 Nov;52 (11) :1023-8.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Flagranone C

Flagranone C is a member of cyclohexenones.

CAS Number255064-43-8
PubChem CID10664572
IUPAC Name[6-[(E)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
Molecular FormulaC16H16O8
Molecular Weight336.29
XLogP-0.8
Topological Polar Surface Area116
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count24
Formal Charge0
Complexity686
SMILES
C/C(=C\C(C12C(O1)C(=O)C(=CC2=O)COC(=O)C)OC(=O)C)/C=O
InChI
InChI=1S/C16H16O8/c1-8(6-17)4-13(23-10(3)19)16-12(20)5-11(7-22-9(2)18)14(21)15(16)24-16/h4-6,13,15H,7H2,1-3H3/b8-4+
InChIKey
HSTGWHJVZDXYFE-XBXARRHUSA-N
Chemical Structure
2D Structure
2D structure of Flagranone C
CAS: 255064-43-8
CID: 10664572
Formula: C16H16O8
MW: 336.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.29
XLogP3-0.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass336.08451746
Monoisotopic Mass336.08451746
Topological Polar Surface Area116 Ų
Heavy Atom Count24
Formal Charge0
Complexity686
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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