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Curcumin monoglucuronide

CAT: 0013-GTR19221365-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221365-02Size:50 mg
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Description
Curcumin monoglucuronide is a major in vivo metabolite of curcumin, used to study its metabolism and pharmacokinetics. This research tool is valuable for investigating curcumin's mechanisms in cancer research and other areas through both in vitro and in vivo experimental models.
CAS Number
2171091-50-0
Field of Research
Metabolism Research
Smiles
COc1cc (\C=C\C (\O) =C\C (=O) \C=C\c2ccc (O[C@@H]3O[C@@H] ([C@@H] (O) [C@H] (O) [C@H]3O) C (O) =O) c (OC) c2) ccc1O
Molecular Formula
C27H28O12
Molecular Weight
544.50
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]oxane-2-carboxylic acid
CAS Number2171091-50-0
PubChem CID102501675
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]oxane-2-carboxylic acid
Molecular FormulaC27H28O12
Molecular Weight544.5
XLogP2.4
Topological Polar Surface Area192
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity916
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)C=C(/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC)O)O
InChI
InChI=1S/C27H28O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3-13,22-25,27,29-33H,1-2H3,(H,34,35)/b7-3+,8-4+,17-13?/t22-,23-,24+,25-,27+/m0/s1
InChIKey
IGNHPXIJRJBNOR-NSHZJOBRSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]oxane-2-carboxylic acid
CAS: 2171091-50-0
CID: 102501675
Formula: C27H28O12
MW: 544.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight544.5
XLogP32.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass544.15807632
Monoisotopic Mass544.15807632
Topological Polar Surface Area192 Ų
Heavy Atom Count39
Formal Charge0
Complexity916
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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