Standard Compound Records

Database Entry: cq_03215

2D-Structure

3D-Structure

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Basic Information

Name:Selenocystine
Synonyms:Selenocystine;1464-43-3;3,3'-Diselenobisalanine;3,3'-Diselenodialanine;ALANINE, 3,3'-DISELENODI-;Alanine, 3,3'-diselenobis- (9CI);Selenium cystine;2-amino-3-(2-amino-2-carboxy-ethyl)selenoseleno-propanoic acid;2-amino-3-(2-amino-2-carboxy-ethyl)selanylselanyl-propanoic acid
Molecular Weight:334.09048
Formula:C6H12N2O4Se2
CAS:1464-43-3
Isomeric SMILES:C(C(C(=O)O)N)[Se][Se]CC(C(=O)O)N
Canonical SMILES:C(C(C(=O)O)N)[Se][Se]CC(C(=O)O)N
InChI:InChI=1/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1
Experimental Water Solubility:0.2 mg/mL at 25 oC [BEILSTEIN]
Predicted Water Solubility:49.7 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.92 [Predicted by ALOGPS]; -6.88 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C05704
PubChem SID:158423
PubChem CID:15104
ChemIDplus:001464433
CHEBI:
HMDB:|HMDB04122|
PDB Component ID:
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
1C3251123,21,19,113353.5N_AN_AN_A
2C2231025,17,7,81115.4N_AN_AN_A
3C421925,15,1355175.0N_AN_AN_A
4N19825,3,477N_AN_AN_AN_A
5Se17723,181313N_AN_AN_AN_A
6O15621,199N_AN_AN_AN_A
7O13521109N_AN_AN_AN_A
8Se18717,241413N_AN_AN_AN_A
9C2241018,26,9,102115.4N_AN_AN_A
10C3261124,22,20,124353.5N_AN_AN_A
11C422926,16,1465175.0N_AN_AN_A
12N20826,5,687N_AN_AN_AN_A
13O16622,2119N_AN_AN_AN_A
14O14522129N_AN_AN_AN_A
15H11425N_AN_A3.5N_AN_AN_A
16H7323N_AN_A1.695N_AN_AN_A
17H8323N_AN_A1.945N_AN_AN_A
18H9324N_AN_A1.695N_AN_AN_A
19H10324N_AN_A1.945N_AN_AN_A
20H12426N_AN_A3.5N_AN_AN_A
21H3219N_AN_A8.81N_AN_AN_A
22H4219N_AN_A8.81N_AN_AN_A
23H1115N_AN_A12.35N_AN_AN_A
24H5220N_AN_A8.81N_AN_AN_A
25H6220N_AN_A8.81N_AN_AN_A
26H2116N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:335.912750484
C13N14 Mass data:341.932879511
C12N15 Mass data:337.90682027
C13N15 Mass data:343.926949297

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 4 D4
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: