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Citrinin hydrate

CAT: 0931-TN10371-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN10371-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
157643-56-6
Target
Virus Protease
Related Pathways
Microbiology/Virology
Bioactivity
Citrinin hydrate is an inhibitor of human rhinovirus (HRV) 3C protease, with an IC50 of 1.0 mM.
Smiles
OC1=C2C(=C(C)C(O)=C1C(O)=O)[C@@H](C)[C@H](C)O[C@H]2O
Molecular Formula
C13H16O6
Molecular Weight
268.263
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Citrinin hydrate

Citrinin hydrate has been reported in Penicillium with data available.

CAS Number157643-56-6
PubChem CID190886
IUPAC Name(1S,3R,4S)-1,6,8-trihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid
Molecular FormulaC13H16O6
Molecular Weight268.26
XLogP2.1
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count19
Formal Charge0
Complexity359
SMILES
C[C@@H]1[C@H](O[C@@H](C2=C(C(=C(C(=C12)C)O)C(=O)O)O)O)C
InChI
InChI=1S/C13H16O6/c1-4-6(3)19-13(18)8-7(4)5(2)10(14)9(11(8)15)12(16)17/h4,6,13-15,18H,1-3H3,(H,16,17)/t4-,6-,13+/m1/s1
InChIKey
MBTAFMZUDOUGPS-CGKQSRJASA-N
Chemical Structure
2D Structure
2D structure of Citrinin hydrate
CAS: 157643-56-6
CID: 190886
Formula: C13H16O6
MW: 268.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight268.26
XLogP32.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass268.09468823
Monoisotopic Mass268.09468823
Topological Polar Surface Area107 Ų
Heavy Atom Count19
Formal Charge0
Complexity359
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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