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Thyroxine glucuronide

PropertiesImage
MNX_IDMNXM18963 Image of MNXM18963
referencechebi:193940
formulaC21H19I4NO10
global charge0
mol weight952.996
InChIKeyRGHRJBIKIYUHEV-SGPDEFQSSA-N
InChIInChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13-,14-,15+,18-,21?/m0/s1
SMILESN[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(I)=C2)C(I)=C1)C(=O)O
MNX internals
InChI (mnx)InChI=1/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13-,14-,15+,18-,21?/m0/s1 Image of MNXM18963
SMILES (mnx)[CH:1]1=[C:6]([CH2:3][C@@H:12]([C:19](=[O:30])[OH:31])[NH2:26])[CH:2]=[C:9]([I:23])[C:16]([O:34][C:7]2=[CH:4][C:10]([I:24])=[C:17]([O:35][CH:21]3[C@H:15]([OH:29])[C@@H:13]([OH:27])[C@H:14]([OH:28])[C@@H:18]([C:20](=[O:32])[OH:33])[O:36]3)[C:11]([I:25])=[CH:5]2)=[C:8]1[I:22]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:193940
chebi:193940
RGHRJBIKIYUHEV-SGPDEFQSSA-N 		Thyroxine glucuronide
(2S,3S,4S,5R)-6-[4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

metacyc.compound:CPD-11398
metacycM:CPD-11398
seed.compound:cpd22929
seedM:cpd22929
RGHRJBIKIYUHEV-SGPDEFQSSA-M 		L-thyroxine phenolic beta-D-glucuronide
L-thyroxine phenolic glucuronide
T4G
beta-D-glucopyranosiduronic acid, 4-(4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy)-2,6-diiodophenyl, (S)-
thyroxine glucuronide
hmdb:HMDB0010326
RGHRJBIKIYUHEV-SGPDEFQSSA-N 		Thyroxine glucuronide
(2S,3S,4S,5R)-6-(4-{4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
(2S,3S,4S,5R)-6-(4-{4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
(S)-4-[4-(2-Amino-2-carboxyethyl)-2,6-diiodophenoxy]-2,6-diiodophenyl beta-D-glucopyranosiduronic acid
(S)-4-[4-(2-Amino-2-carboxyethyl)-2,6-diiodophenoxy]-2,6-diiodophenyl beta-delta-glucopyranosiduronate
(S)-4-[4-(2-Amino-2-carboxyethyl)-2,6-diiodophenoxy]-2,6-diiodophenyl beta-delta-glucopyranosiduronic acid
L-Thyroxine glucuronide
T4G
beta-D 4-[4-(L-2-Amino-2-carboxyethyl)-2,6-diiodophenoxy]-2,6-diiodophenyl glucopyranosiduronate
beta-D 4-[4-(L-2-Amino-2-carboxyethyl)-2,6-diiodophenoxy]-2,6-diiodophenyl glucopyranosiduronic acid
thyroxine glucuronide

hmdb:HMDB10326
seedM:M_cpd22929 		secondary/obsolete/fantasy identifier