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(erythro) 1′,2′-Dihydroxyasarone

CAT: 0804-HY-N15717Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N15717Size:1 Each
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Description
(erythro) 1′,2′-Dihydroxyasarone is a metabolite of Beta-asarone and can also be isolated from the roots of Acorus tatarinowii. (erythro) 1′,2′-Dihydroxyasarone can form glucuronic acid conjugates in vivo and be excreted in urine. (erythro) 1′,2′-Dihydroxyasarone can serve as a marker for the metabolism and toxic risk assessment of Beta-asarone[1][2].
CAS Number
321365-68-8
UNSPSC
12352005
Target
Drug Metabolite
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Smiles
C[C@@H](O)[C@H](C1=C(C=C(C(OC)=C1)OC)OC)O
Molecular Formula
C12H18O5
Molecular Weight
242.27
References & Citations
[1]Hu J, et al. Phenylpropanes from Acorus tatarinowii. Planta Med. 2000 Oct;66 (7) :662-4.|[2]Hermes L, et al. Phase II Metabolism of Asarone Isomers In Vitro and in Humans Using HPLC-MS/MS and HPLC-qToF/MS. Foods. 2021 Aug 29;10 (9) :2032.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Threo-1',2'-dihydroxyasarone
CAS Number321365-68-8
PubChem CID11447864
IUPAC Name(1S,2R)-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol
Molecular FormulaC12H18O5
Molecular Weight242.27
XLogP0.7
Topological Polar Surface Area68.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count17
Formal Charge0
Complexity223
SMILES
C[C@H]([C@H](C1=CC(=C(C=C1OC)OC)OC)O)O
InChI
InChI=1S/C12H18O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-7,12-14H,1-4H3/t7-,12-/m1/s1
InChIKey
ZSTCCLUBWBHJMP-JMCQJSRRSA-N
Chemical Structure
2D Structure
2D structure of Threo-1',2'-dihydroxyasarone
CAS: 321365-68-8
CID: 11447864
Formula: C12H18O5
MW: 242.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight242.27
XLogP30.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass242.11542367
Monoisotopic Mass242.11542367
Topological Polar Surface Area68.2 Ų
Heavy Atom Count17
Formal Charge0
Complexity223
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

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CatalogName
GTR19269404Erythro-1',2'-dihydroxyasarone
M32626-01Erythro-1,2-dihydroxyasarone
TN11533-01(erythro) 1′,2′-Dihydroxyasarone
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