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Naringenin 7-O-β-D-glucuronide methyl ester

CAT: 0013-GTR19180172Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19180172Size:5 mg
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Description
Naringenin 7-O-β-D-glucuronide methyl ester (CAS 1985597-72-5) is a flavonoid metabolite used in life science research. It serves as a reference standard for investigating the pharmacokinetics, bioavailability, and biological activities of naringenin conjugates in both in vitro and in vivo experimental models.
CAS Number
1985597-72-5
Smiles
COC (=O) [C@H]1O[C@@H] (Oc2cc (O) c3C (=O) C[C@H] (Oc3c2) c2ccc (O) cc2) [C@H] (O) [C@@H] (O) [C@@H]1O
Molecular Formula
C22H22O11
Molecular Weight
462.407
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Naringenin 7-O-beta-D-glucuronide methyl ester
CAS Number1985597-72-5
PubChem CID168013461
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylate
Molecular FormulaC22H22O11
Molecular Weight462.4
XLogP1.2
Topological Polar Surface Area172
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity708
SMILES
COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=O)C[C@H](OC3=C2)C4=CC=C(C=C4)O)O)O)O)O
InChI
InChI=1S/C22H22O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-11-6-12(24)16-13(25)8-14(32-15(16)7-11)9-2-4-10(23)5-3-9/h2-7,14,17-20,22-24,26-28H,8H2,1H3/t14-,17-,18-,19+,20-,22+/m0/s1
InChIKey
VXDMNDDYZSDEEQ-QBUJOIIVSA-N
Chemical Structure
2D Structure
2D structure of Naringenin 7-O-beta-D-glucuronide methyl ester
CAS: 1985597-72-5
CID: 168013461
Formula: C22H22O11
MW: 462.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.4
XLogP31.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass462.11621151
Monoisotopic Mass462.11621151
Topological Polar Surface Area172 Ų
Heavy Atom Count33
Formal Charge0
Complexity708
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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