Standard Compound Records

Database Entry: cq_07878

2D-Structure

3D-Structure

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Basic Information

Name:Ethionine
Synonyms:Ethionine;(D)-ETHIONINE;(L)-Ethionine;13073-35-3;4-04-00-03194 (Beilstein Handbook Reference);535-32-0;55-17-4;89955-21-5;BRN 1722528;Butanoic acid, 2-amino-4-(ethylthio)-, (S)-;Butyric acid, 2-amino-4-(ethylene)-, L-;Butyric acid, 2-amino-4-(ethylthio)-, L-;CCRIS 289;EINECS 235-966-4;ETH;Ethionine (VAN);HSDB 5080;Homocysteine, S-ethyl-;L-2-Amino-4-(ethylthio)butyric acid;L-Ethionine;L-Homocysteine, S-ethyl-;L-S-Ethylhomocysteine;NSC 82393;S-Ethyl-L-homocysteine;(2S)-2-amino-4-ethylsulfanyl-butanoic acid
Molecular Weight:163.23792
Formula:C6H13NO2S
CAS:13073-35-3;535-32-0;55-17-4;89955-21-5
Isomeric SMILES:CCSCC[C@@H](C(=O)O)N
Canonical SMILES:CCSCCC(C(=O)O)N
InChI:InChI=1/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:4.72E+005 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.92 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C11227
PubChem SID:168456
PubChem CID:25674
ChemIDplus:013073353
CHEBI:
HMDB:
PDB Component ID:|ESC|
MetaCyc ID:
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
1N171123,2,377N_AN_AN_AN_A
2C3231717,22,18,135554.7N_AN_AN_A
3C2221623,21,11,123333.7N_AN_AN_A
4C2211522,16,9,104427.2N_AN_AN_A
5S161021,201010N_AN_AN_AN_A
6C2201416,19,7,82230.2N_AN_AN_A
7C1191320,4,5,61114.7N_AN_AN_A
8C4181223,14,1566175.0N_AN_AN_A
9O1481888N_AN_AN_AN_A
10O15918,198N_AN_AN_AN_A
11H13723N_AN_A3.49N_AN_AN_A
12H11622N_AN_A2.15N_AN_AN_A
13H12622N_AN_A2.15N_AN_AN_A
14H9521N_AN_A2.44N_AN_AN_A
15H10521N_AN_A2.44N_AN_AN_A
16H7420N_AN_A2.48N_AN_AN_A
17H8420N_AN_A2.48N_AN_AN_A
18H4319N_AN_A1.2N_AN_AN_A
19H5319N_AN_A1.2N_AN_AN_A
20H6319N_AN_A1.2N_AN_AN_A
21H2217N_AN_A8.81N_AN_AN_A
22H3217N_AN_A8.81N_AN_AN_A
23H1115N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:163.066699357
C13N14 Mass data:169.086828384
C12N15 Mass data:164.06373425
C13N15 Mass data:170.083863277

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;pdb
Similar Structure:
Comments: