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4-Methylumbelliferyl-β-D-glucuronide trihydrate

CAT: 0013-GTR19246270-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19246270-01Size:50 mg
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Description
4-Methylumbelliferyl-β-D-glucuronide trihydrate is a reagent used in biochemical reactions.
CAS Number
199329-67-4
Smiles
CC (C1=CC=C (O[C@@H]2O[C@@H] ([C@H] ([C@@H] ([C@H]2O) O) O) C (O) =O) C=C1O3) =CC3=O.O.O.O
Molecular Formula
C16H22O12
Molecular Weight
406.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid trihydrate
CAS Number199329-67-4
PubChem CID21080055
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid;trihydrate
Molecular FormulaC16H22O12
Molecular Weight406.34
Topological Polar Surface Area146
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity574
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O.O.O.O
InChI
InChI=1S/C16H16O9.3H2O/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22;;;/h2-5,11-14,16,18-20H,1H3,(H,21,22);3*1H2/t11-,12-,13+,14-,16+;;;/m0.../s1
InChIKey
AVICSHUHPWFQAR-ACCVXZKWSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid trihydrate
CAS: 199329-67-4
CID: 21080055
Formula: C16H22O12
MW: 406.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.34
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count3
Exact Mass406.11112613
Monoisotopic Mass406.11112613
Topological Polar Surface Area146 Ų
Heavy Atom Count28
Formal Charge0
Complexity574
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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