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Dihydrocitrinone

CAT: 0931-T124457-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T124457-01Size:1 mg
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CAS Number
65718-85-6
Target
Others
Related Pathways
Others
Bioactivity
Dihydrocitrinone is an organic compound belonging to the m-phthalate ester class and structurally characterized by a benzene-1,3-dicarboxylic acid–derived scaffold, with the specific moiety described as 3,4-dihydro-6,8-dihydroxy-3,4,5-trimethyl-isocoumarin-7-carboxylic acid. Dihydrocitrinone is effectively neutral due to its very weak basicity and has been detected in human blood as an exposure biomarker rather than an endogenous metabolite, appearing exclusively in individuals exposed to industrial or environmental chemicals.
Smiles
OC1=C2C(=C(C)C(O)=C1C(O)=O)[C@H](C)[C@@H](C)OC2=O
Molecular Formula
C13H14O6
Molecular Weight
266.25
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Dihydrocitrinone

dihydrocitrinone has been reported in Beauveria felina and Penicillium citrinum with data available.

CAS Number65718-85-6
PubChem CID163095
IUPAC Name(3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
Molecular FormulaC13H14O6
Molecular Weight266.25
XLogP2.9
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count19
Formal Charge0
Complexity395
SMILES
C[C@@H]1[C@H](OC(=O)C2=C(C(=C(C(=C12)C)O)C(=O)O)O)C
InChI
InChI=1S/C13H14O6/c1-4-6(3)19-13(18)8-7(4)5(2)10(14)9(11(8)15)12(16)17/h4,6,14-15H,1-3H3,(H,16,17)/t4-,6-/m1/s1
InChIKey
VVVMDYGNIVXIIG-INEUFUBQSA-N
Chemical Structure
2D Structure
2D structure of Dihydrocitrinone
CAS: 65718-85-6
CID: 163095
Formula: C13H14O6
MW: 266.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight266.25
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass266.07903816
Monoisotopic Mass266.07903816
Topological Polar Surface Area104 Ų
Heavy Atom Count19
Formal Charge0
Complexity395
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19229200-01Dihydrocitrinone

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