Standard Compound Records

Database Entry: cq_15408

2D-Structure

3D-Structure

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Basic Information

Name:L-THIOCITRULLINE
Synonyms:L-THIOCITRULLINE;(2S)-2-amino-5-[(amino-sulfanyl-methylidene)amino]pentanoic acid
Molecular Weight:191.25132
Formula:C6H13N3O2S
CAS:
Isomeric SMILES:C(C[C@@H](C(=O)O)N)C/N=C(/N)\S
Canonical SMILES:NC(CCCN=C(N)S)C(O)=O
InChI:InChI=1/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:2.00 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.08 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|SCI|
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
1N191425,5,677N_AN_AN_AN_A
2C3252019,24,20,134455.5N_AN_AN_A
3C2241925,23,11,122231.2N_AN_AN_A
4C2231824,22,9,101125.1N_AN_AN_A
5C2221723,17,7,83351.5N_AN_AN_A
6N171222,2199N_AN_AN_AN_A
7C4211617,18,1666163.0N_AN_AN_A
8N181321,3,488N_AN_AN_AN_A
9S161121,21212N_AN_AN_AN_A
10C4201525,14,1555175.0N_AN_AN_A
11O149201010N_AN_AN_AN_A
12O151020,11110N_AN_AN_AN_A
13H5419N_AN_A8.81N_AN_AN_A
14H6419N_AN_A8.81N_AN_AN_A
15H13825N_AN_A3.49N_AN_AN_A
16H11724N_AN_A1.78N_AN_AN_A
17H12724N_AN_A1.78N_AN_AN_A
18H9623N_AN_A1.33N_AN_AN_A
19H10623N_AN_A1.33N_AN_AN_A
20H7522N_AN_A1.33N_AN_AN_A
21H8522N_AN_A1.33N_AN_AN_A
22H3318N_AN_A9.14N_AN_AN_A
23H4318N_AN_A9.14N_AN_AN_A
24H2216N_AN_A1.5N_AN_AN_A
25H1115N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:191.072847367
C13N14 Mass data:197.092976394
C12N15 Mass data:194.063952047
C13N15 Mass data:200.084081073

Miscellanea

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