Standard Compound Records

Database Entry: cq_01552

2D-Structure

3D-Structure

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Basic Information

Name:3-Iodo-L-tyrosine
Synonyms:3-Iodo-L-tyrosine;70-78-0;C02515;(2S)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propanoic acid;HMDB00021;;Iodotyrosine;3-Iodo-4-hydroxyphenylalanine;3-Iodotyrosine;4-Hydroxy-3-iodophenylalanine;L-Tyrosine-3-iodo;2-amino-3-(4-hydroxy-3-iodo-phenyl)-propanoic acid
Molecular Weight:307.08507
Formula:C9H10INO3
CAS:70-78-0
Isomeric SMILES:C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O
Canonical SMILES:C1=CC(=C(C=C1CC(C(=O)O)N)I)O
InChI:InChI=1/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
Experimental Water Solubility:3 mg/mL [HMP experimental]
Predicted Water Solubility:124.0 mg/mL [MEYLAN,WM et al. (1996)]; 0.946 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.50 [Predicted by ALOGPS]; -0.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C02515
PubChem SID:5525
PubChem CID:439744
ChemIDplus:
CHEBI:27847
HMDB:|HMDB00021|
PDB Component ID:|IYR|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00449 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00021||

HMDB_EXPERIMENTAL_HSQC: HMDB00021||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3171516,22,611128.0N_AN_AN_A
2C3161417,21,522117.5N_AN_AN_A
3C3181622,19,733140.0N_AN_AN_A
4C2232122,24,8,94438.4N_AN_AN_A
5C4222017,18,2355133.5N_AN_AN_A
6C4211916,19,1488154.0N_AN_AN_A
7C4191718,21,116687.4N_AN_AN_A
8C3242223,20,15,107756.7N_AN_AN_A
9C4201824,13,1299175.0N_AN_AN_A
10N151324,3,41111N_AN_AN_AN_A
11O141221,21212N_AN_AN_AN_A
12O131120,11313N_AN_AN_AN_A
13O1210201413N_AN_AN_AN_A
14I119191010N_AN_AN_AN_A
15H8723N_AN_A2.915N_AN_AN_A
16H9723N_AN_A3.165N_AN_AN_A
17H10824N_AN_A3.88N_AN_AN_A
18H6517N_AN_A6.94N_AN_AN_A
19H5416N_AN_A6.45N_AN_AN_A
20H7618N_AN_A7.33N_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

HMDB_MASS_SPEC: HMDB00021||

C12N14 Mass data:306.970536192
C13N14 Mass data:316.000729733
C12N15 Mass data:307.967571086
C13N15 Mass data:316.997764626

Miscellanea

Order_Status:DONE
Organism:dcin; dfru; dtni; hsa; map; mmu; rno; ko; cfa
Location:Fridge C UW Box 3 B3
Isomer:
Salt:
Data Source:kegg;hmdb;pdb
Similar Structure:
Comments: