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4-Methylumbelliferyl-ß-D-glucuronide hydrate

CAT: 0127-BUP11737Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP11737Size:50 mg
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CAS Number
881005-91-0
Synonyms
MUG
Purity
=98%
Smiles
O.Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc12

Chemical Information

(4-Methylumbelliferyl-(beta)-D-glucuronide hydrate)
CAS Number881005-91-0
PubChem CID16218413
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid;hydrate
Molecular FormulaC16H18O10
Molecular Weight370.31
Topological Polar Surface Area144
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Heavy Atom Count26
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
InChI
InChI=1S/C16H16O9.H2O/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);1H2/t11-,12-,13+,14-,16+;/m0./s1
InChIKey
URVSQZMOFUEQAW-YYHOVTOASA-N
Chemical Structure
2D Structure
2D structure of (4-Methylumbelliferyl-(beta)-D-glucuronide hydrate)
CAS: 881005-91-0
CID: 16218413
Formula: C16H18O10
MW: 370.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.31
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass370.08999677
Monoisotopic Mass370.08999677
Topological Polar Surface Area144 Ų
Heavy Atom Count26
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 Count2
Compound Is CanonicalizedYes

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