Standard Compound Records

Database Entry: cq_01521

2D-Structure

3D-Structure

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Basic Information

Name:Triiodothyronine;3,3'5-Triiodo-L-thyronine;L-3,5,3'-Triiodothyronine;3,5,3'-Triiodothyronine;Liothyronine;3,5,3'-Triiodo-L-thyronine
Synonyms:Triiodothyronine;3,3'5-Triiodo-L-thyronine;L-3,5,3'-Triiodothyronine;3,5,3'-Triiodothyronine;Liothyronine;3,5,3'-Triiodo-L-thyronine;20196-64-9;3,3',5-Triiodo-L-thyronine;3,3',5-Triiodothyronine;3,3',5-Triiodothyronine, L-;3,5,3'-Tri-iodo-L-thyronine;4-(3-Iodo-4-hydroxyphenoxy)-3,5-diiodophenylalanine;4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenylalanine;4-14-00-02373 (Beilstein Handbook Reference);57164-27-9;6893-02-3;7013-53-8;Alanine, 3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)-, L-;BRN 2710227;EINECS 229-999-3;HSDB 3110;L-3,3',5-TriioDOThyronine;L-3-(4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl)alanine;L-Liothyronine;L-T3;L-Tyrosine, O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-;L-Tyrosine, O-(4-hydroxy-3-iodophenyl)-3,5-diiodo- (9CI);LIOTHYRONINE, I-131;Liothyronin;Liothyroninum [INN-Latin];Liotironina [INN-Spanish];Lyothyronine;NSC 80203;O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine;T3;T3 (Hormone);T3 (VAN);T3 (amino acid);Thyronine, 3,3',5-triiodo-, L- (6CI);Tresitope;Triiodo-L-thyronine;Triiodothyronine, l-;Triothyrone;(2S)-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid;HMDB00265;;Cyronine;L-3,3',5-triiodo-Thyronine;L-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-Alanine;L-Triiodothyronine;2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]-propanoic acid
Molecular Weight:650.97349
Formula:C15H12I3NO4
CAS:20196-64-9;57164-27-9;6893-02-3;7013-53-8
Isomeric SMILES:C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O
Canonical SMILES:C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O
InChI:InChI=1/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
Experimental Water Solubility:0.00396 mg/mL at 37 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.0201 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.82 [Predicted by ALOGPS]; 2.9 [Predicted by PubChem via XLOGP]; 2.96 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02465
PubChem SID:165898
PubChem CID:5920
ChemIDplus:006893023
CHEBI:18258
HMDB:|HMDB00265|
PDB Component ID:|T3|
MetaCyc ID:|LIOTHYRONINE|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3221821,31,611118.0N_AN_A116.1
2C3211722,30,522117.0N_AN_A115.1
3C3231931,26,766125.5N_AN_A124.2
4C3242033,27,833137.0N_AN_A140.7
5C3252033,28,943137.0N_AN_A140.7
6C2342833,35,10,115537.5N_AN_A34.8
7C4312522,23,1988151.0N_AN_A148.7
8C4302421,26,181313150.0N_AN_A152.1
9C4332724,25,3477135.5N_AN_A138.6
10C4262123,30,139987.2N_AN_A84.5
11C4272224,32,14101090.6N_AN_A92.0
12C4282225,32,15111090.6N_AN_A92.0
13C4322627,28,191414171.0N_AN_A151.8
14C3352934,29,20,12121256.7N_AN_A54.8
15C4292335,17,161515175.0N_AN_A169.5
16N201635,3,41919N_AN_AN_AN_A
17O181430,22020N_AN_AN_AN_A
18O171329,12121N_AN_AN_AN_A
19O1612292221N_AN_AN_AN_A
20O191531,322323N_AN_AN_AN_A
21I1310261616N_AN_AN_AN_A
22I1411271717N_AN_AN_AN_A
23I1511281817N_AN_AN_AN_A
24H10834N_AN_A2.915N_AN_AN_A
25H11834N_AN_A3.165N_AN_AN_A
26H12935N_AN_A3.88N_AN_AN_A
27H6522N_AN_A6.74N_AN_AN_A
28H5421N_AN_A6.46N_AN_AN_A
29H7623N_AN_A7.13N_AN_AN_A
30H8724N_AN_A7.45N_AN_AN_A
31H9725N_AN_A7.45N_AN_AN_A
32H3320N_AN_A8.81N_AN_AN_A
33H4320N_AN_A8.81N_AN_AN_A
34H2218N_AN_A9.83N_AN_AN_A
35H1117N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:650.790036879
C13N14 Mass data:665.840359446
C12N15 Mass data:651.787071772
C13N15 Mass data:666.837394339

Miscellanea

Order_Status:DONE
Organism:dcin; dfru; dtni; hsa; map; mmu; rno; bta; cfa; ko; ptr; ssc
Location:Fridge C UW Box 3 B7
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: drug