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Chemical structure of Levothyroxine acyl glucuronide

GC63042

Levothyroxine acyl glucuronide

Also known as (2S,3S,4S,5R,6S)-6-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Levothyroxine acyl glucuronide (Thyroxine Acyl-β-D-glucuronide), an endogenous metabolite, is the acyl glucuronide formation of thyroxine (T4)

ChemicalCAS909880-81-5MW952.99FormulaC21H19I4NO10
CAS number
909880-81-5
Molecular weight
952.99
Formula
C21H19I4NO10
InChIKey
HMTFXPJOBPIOIN-DKBYMCRTSA-N
Catalogue number
GC63042
Brand
GLPBIO
Computed properties PubChem CID 71752554 · XLogP 0.8 · TPSA 189 Ų · H-bond donors 6
XLogP
0.8
TPSA
189 Ų
H-bond donors
6
H-bond acceptors
11
Rotatable bonds
8
Heavy atoms
36

SMILES C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N

Computed descriptors from PubChem (CID 71752554), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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