KEGG   COMPOUND: C01829Help
Entry
C01829                      Compound                               

Name
Thyroxine;
Levothyroxin;
L-Thyroxine;
O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine;
3,5,3'5'-Tetraiodo-L-thyronine;
T4
Formula
C15H11I4NO4
Exact mass
776.6867
Mol weight
776.87
Structure
Mol fileKCF fileDB search
Remark
Same as: D08125
Reaction
Pathway
map00350  Tyrosine metabolism
map01100  Metabolic pathways
map04080  Neuroactive ligand-receptor interaction
map04918  Thyroid hormone synthesis
map04919  Thyroid hormone signaling pathway
map04976  Bile secretion
map05320  Autoimmune thyroid disease
Enzyme
1.11.1.8        1.21.99.3       1.21.99.4
Brite
Compounds with biological roles [BR:br08001]
 Peptides
  Amino acids
   Other amino acids
    C01829  L-Thyroxine
 Hormones and transmitters
  Other hormones
   Thyroid hormones
    C01829  Thyroxine
  Neurotransmitters
   Amino acids
    C01829  Thyroxine
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Thyroid)
  Levothyroxine
   D08125  Levothyroxine (BAN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Thyroid hormone receptor (THR)
    NR1A (THR)
     D08125  Levothyroxine (BAN)
BRITE hierarchy
Other DBs
CAS: 51-48-9
PubChem: 4950
ChEBI: 18332
ChEMBL: CHEMBL1624
PDB-CCD: T44[PDBj]
3DMET: B01505
NIKKAJI: J4.118A
KCF data Show

ATOM        24
            1   C8y C    27.9498  -18.6535
            2   O2a O    26.7440  -17.9486
            3   C8x C    27.9498  -20.0515
            4   C8x C    29.1672  -17.9486
            5   C8y C    25.5324  -17.2496
            6   C8y C    29.1672  -20.7505
            7   C8y C    30.3788  -18.6535
            8   C8y C    24.3266  -17.9486
            9   C8y C    25.5324  -15.8517
            10  C8y C    30.3788  -20.0515
            11  X   I    29.1672  -22.1483
            12  X   I    31.5903  -17.9486
            13  C8x C    23.1093  -17.2496
            14  X   I    24.3266  -19.3466
            15  C8x C    24.3266  -15.1468
            16  X   I    26.7498  -15.1468
            17  O1a O    31.5903  -20.7446
            18  C8y C    23.1093  -15.8517
            19  C1b C    21.8919  -15.1527
            20  C1c C    20.6802  -15.8517
            21  C6a C    19.4628  -15.1527
            22  N1a N    20.6802  -17.2496
            23  O6a O    18.2513  -15.8517
            24  O6a O    19.4628  -13.7547
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   10  17 1
            17   13  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Down
            22   21  23 1
            23   21  24 2
            24    7  10 1
            25   15  18 1

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