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N-Acetyltyramine Glucuronide

CAT: 0024-sc-480194Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-480194Size:10 mg
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CAS Number
28116-26-9

Chemical Information

N-Acetyltyramine Glucuronide
CAS Number28116-26-9
PubChem CID126456335
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-(2-acetamidoethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC16H21NO8
Molecular Weight355.34
XLogP-0.4
Topological Polar Surface Area146
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity465
SMILES
CC(=O)NCCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C16H21NO8/c1-8(18)17-7-6-9-2-4-10(5-3-9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h2-5,11-14,16,19-21H,6-7H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1
InChIKey
DDAQSNRNVPNZJX-JHZZJYKESA-N
Chemical Structure
2D Structure
2D structure of N-Acetyltyramine Glucuronide
CAS: 28116-26-9
CID: 126456335
Formula: C16H21NO8
MW: 355.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.34
XLogP3-0.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass355.12671663
Monoisotopic Mass355.12671663
Topological Polar Surface Area146 Ų
Heavy Atom Count25
Formal Charge0
Complexity465
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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