Standard Compound Records

Database Entry: cq_01219

2D-Structure

3D-Structure

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Basic Information

Name:D-Asparagine
Synonyms:D-Asparagine;2058-58-4;C01905;(2S)-2-amino-3-carbamoyl-propanoic acid;(2S)-2-amino-3-aminocarbonyl-propanoic acid
Molecular Weight:132.11792
Formula:C4H8N2O3
CAS:2058-58-4
Isomeric SMILES:C([C@H](C(=O)O)N)C(=O)N
Canonical SMILES:C(C(C(=O)O)N)C(=O)N
InChI:InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:166.33 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.36 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01905
PubChem SID:5014
PubChem CID:439600
ChemIDplus:
CHEBI:28159
HMDB:
PDB Component ID:|DSG|
MetaCyc ID:|CPD-3633|
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
1C3171416,14,13,82252.6N_AN_A52.4
2C2161317,15,6,71139.2N_AN_A35.7
3C4141117,11,944175.0N_AN_A174.1
4N131017,4,555N_AN_AN_AN_A
5C4151216,12,1033174.5N_AN_A175.3
6O11814,188N_AN_AN_AN_A
7O961498N_AN_AN_AN_A
8N12915,2,366N_AN_AN_AN_A
9O1071577N_AN_AN_AN_A
10H8517N_AN_A3.72N_AN_AN_A
11H6416N_AN_A2.545N_AN_AN_A
12H7416N_AN_A2.795N_AN_AN_A
13H4313N_AN_A8.81N_AN_AN_A
14H5313N_AN_A8.81N_AN_AN_A
15H1111N_AN_A12.35N_AN_AN_A
16H2212N_AN_A7.21N_AN_AN_A
17H3212N_AN_A7.21N_AN_AN_A

Mass Spectra related

C12N14 Mass data:132.053492134
C13N14 Mass data:136.066911485
C12N15 Mass data:134.04756192
C13N15 Mass data:138.060981271

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;pdb;biocyc
Similar Structure:|cq_00110|
Comments: