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Flagranone B

CAT: 0931-TN10903-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN10903-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
255064-42-7
Target
Antibiotic, Others
Related Pathways
Others, Microbiology/Virology
Bioactivity
Flagranone B is a natural product discovered in Arthrobotrys flagrans.
Smiles
C(/C=C(/C=C/C=O)\C)(OC(C)=O)C12C(O1)C(=O)C(COC(C)=O)=CC2=O
Molecular Formula
C18H18O8
Molecular Weight
362.33
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Flagranone B

Flagranone B is a member of cyclohexenones.

CAS Number255064-42-7
PubChem CID10713650
IUPAC Name[6-[(2E,4E)-1-acetyloxy-3-methyl-6-oxohexa-2,4-dienyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
Molecular FormulaC18H18O8
Molecular Weight362.3
XLogP0.1
Topological Polar Surface Area116
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count26
Formal Charge0
Complexity757
SMILES
C/C(=C\C(C12C(O1)C(=O)C(=CC2=O)COC(=O)C)OC(=O)C)/C=C/C=O
InChI
InChI=1S/C18H18O8/c1-10(5-4-6-19)7-15(25-12(3)21)18-14(22)8-13(9-24-11(2)20)16(23)17(18)26-18/h4-8,15,17H,9H2,1-3H3/b5-4+,10-7+
InChIKey
SVNKMLNHRUIBIV-YIORLJKJSA-N
Chemical Structure
2D Structure
2D structure of Flagranone B
CAS: 255064-42-7
CID: 10713650
Formula: C18H18O8
MW: 362.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.3
XLogP30.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass362.10016753
Monoisotopic Mass362.10016753
Topological Polar Surface Area116 Ų
Heavy Atom Count26
Formal Charge0
Complexity757
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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