Standard Compound Records

Database Entry: cq_00722

2D-Structure

3D-Structure

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Basic Information

Name:3,5-Diiodo-L-tyrosine;3,5-Diiodotyrosine;L-Diiodotyrosine
Synonyms:3,5-Diiodo-L-tyrosine;3,5-Diiodotyrosine;L-Diiodotyrosine;3,5-DIIODOTYROSINE (L);3,5-Iodo-L-tyrosine;3,5-L-Diiodotyrosine;300-39-0;DIT (amino acid);EINECS 206-092-0;L-3,5-Diiodotyrosine;L-Tyrosine, 3,5-diiodo-;NSC 4143;Tyrosine, 3,5-diiodo-, L- (8CI);(2S)-2-amino-3-(4-hydroxy-3,5-diiodo-phenyl)propanoic acid;3,5-Diiodotyrocine;4-Hydroxy-3,5-diiodophenylalanine;DIT;Ho~LPMJwBlzlrJJKQESQa``bjXa\@;diiodo-L-tyrosine;diiodotyrosine;iodotyrosine
Molecular Weight:432.9816
Formula:C9H9I2NO3
CAS:300-39-0;300-39-0 66-02-4;29592-76-5;66-02-4
Isomeric SMILES:C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N
Canonical SMILES:C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)N
InChI:InChI=1/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
Experimental Water Solubility:0.617 mg/mL at 25 oC [CRC HANDBOOK]
Predicted Water Solubility:0.514 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.70 [Predicted by ALOGPS]; 0.4 [Predicted by PubChem via XLOGP]; 0.57 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01060
PubChem SID:152501
PubChem CID:9305
ChemIDplus:000300390
CHEBI:15768
HMDB:|HMDB03474|
PDB Component ID:|TYI|
MetaCyc ID:|DIIODO-L-TYROSINE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00361 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3161222,18,511139.0N_AN_AN_A
2C3171222,19,621139.0N_AN_AN_A
3C2231722,24,7,83337.5N_AN_AN_A
4C4221616,17,2344135.0N_AN_AN_A
5C4181316,21,105589.0N_AN_AN_A
6C4191317,21,116589.0N_AN_AN_A
7C4211518,19,1488152.0N_AN_AN_A
8C3241823,20,15,97756.7N_AN_AN_A
9C4201424,13,1299175.0N_AN_AN_A
10N151124,3,41212N_AN_AN_AN_A
11O141021,21313N_AN_AN_AN_A
12O13920,11414N_AN_AN_AN_A
13O128201514N_AN_AN_AN_A
14I107181010N_AN_AN_AN_A
15I117191110N_AN_AN_AN_A
16H7523N_AN_A2.915N_AN_AN_A
17H8523N_AN_A3.165N_AN_AN_A
18H9624N_AN_A3.88N_AN_AN_A
19H5416N_AN_A7.32N_AN_AN_A
20H6417N_AN_A7.32N_AN_AN_A
21H3315N_AN_A8.81N_AN_AN_A
22H4315N_AN_A8.81N_AN_AN_A
23H2214N_AN_A9.83N_AN_AN_A
24H1113N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:432.86717916
C13N14 Mass data:441.897372701
C12N15 Mass data:433.864214054
C13N15 Mass data:442.894407594

Miscellanea

Order_Status:DONE
Organism:dcin; dfru; dtni; hsa; map; mmu; rno; ko; cfa
Location:Fridge C UW Box 1 J3
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc
Similar Structure:
Comments: