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Dienone B

CAT: 0931-T31441-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-T31441-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
17194-81-9
Target
Others, Antibacterial
Related Pathways
Microbiology/Virology, Others
Bioactivity
Dienone B is a cytotoxic secondary metabolite from tyrosine as isolated from the sponges Verongia aerophoba & Aplysina aerophoba.
Smiles
O=C(N)CC1(O)C=C(Br)C(=O)C(Br)=C1
Molecular Formula
C8H7Br2NO3
Molecular Weight
324.95
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Dienone B

a cytotoxic secondary metabolite from tyrosine as isolated from the sponges Verongia aerophoba & Aplysina aerophoba; structure given in second source

CAS Number17194-81-9
PubChem CID100324
IUPAC Name2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide
Molecular FormulaC8H7Br2NO3
Molecular Weight324.95
XLogP1
Topological Polar Surface Area80.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity338
SMILES
C1=C(C(=O)C(=CC1(CC(=O)N)O)Br)Br
InChI
InChI=1S/C8H7Br2NO3/c9-4-1-8(14,3-6(11)12)2-5(10)7(4)13/h1-2,14H,3H2,(H2,11,12)
InChIKey
OPJJYFWUWHEWDE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dienone B
CAS: 17194-81-9
CID: 100324
Formula: C8H7Br2NO3
MW: 324.95
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.95
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass324.87722
Monoisotopic Mass322.87927
Topological Polar Surface Area80.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity338
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5781052Dienone B
OR1045476-012-Benzylcyclohexa-2,4-dienone
RG-I130904-014-Iminocyclohexa-2,5-Dienone
TRC-C420570-250MG(2Z,11E)-Cyclododeca-2,11-dienone
HY-W011422-012,6-Dibromo-4- (chloroimino) cyclohexa-2,5-dienone
RG-H250449-014- ((4-Hydroxyphenyl) Imino) Cyclohexa-2,5-Dienone
289739-012,3,4,5-Tetraphenylcyclopenta-2,4-dienone
TRC-B434150-500MG4-(Bis(4-Hydroxyphenyl)methylene)cyclohexa-2,5-dienone
OR1056119-012,6-Di-tert-butyl-4-ethylidenecyclohexa-2,5-dienone
OR1003668-012,3,4,5,6,6-Hexachlorocyclohexa-2,4-dienone

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