Standard Compound Records

Database Entry: cq_00709

2D-Structure

3D-Structure

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Basic Information

Name:N-Acetyl-L-aspartate
Synonyms:N-Acetyl-L-aspartate;4-04-00-03015 (Beilstein Handbook Reference);997-55-7;Acetyl-L-aspartic acid;Acetylaspartic acid;Aspartic acid, N-acetyl-, L- (8CI);BRN 1726198;EINECS 213-643-9;L-Aspartic acid, N-acetyl-;L-N-Acetylaspartic acid;N-Acetyl-L-aspartic acid;N-Acetylaspartate;N-Acetylaspartic acid;NSC 128610;(2S)-2-acetamidosuccinic acid;(2S)-2-acetamidobutanedioic acid;HMDB00812;;(S)-2-(acetylamino)butanedioic acid;(S)-2-(acetylamino)succinic acid;Acetyl-l-aspartate;Acetylaspartate;L-n-acetylaspartate;N-acetyl-s-aspartate;N-acetyl-s-aspartic acid;NAA
Molecular Weight:175.13936
Formula:C6H9NO5
CAS:997-55-7
Isomeric SMILES:CC(=O)N[C@@H](CC(=O)O)C(=O)O
Canonical SMILES:CC(=O)NC(CC(=O)O)C(=O)O
InChI:InChI=1/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
Experimental Water Solubility:675 mg/mL [HMP experimental]
Predicted Water Solubility:1000 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 21 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.79 [Predicted by ALOGPS]; -1.94 [MEYLAN,WM & HOWARD,PH (1995)]; -3.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01042
PubChem SID:207019
PubChem CID:65065
ChemIDplus:000997557
CHEBI:16953
HMDB:|HMDB00812|
PDB Component ID:
MetaCyc ID:|CPD-420|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00375 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00812||

HMDB_EXPERIMENTAL_CNMR: HMDB00812||

HMDB_EXPERIMENTAL_HSQC: HMDB00812||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3211820,15,17,94450.1N_AN_AN_A
2C2201721,16,7,82239.2N_AN_AN_A
3N151221,18,377N_AN_AN_AN_A
4C4171421,14,1166175.0N_AN_AN_A
5C4161320,13,1055177.5N_AN_AN_A
6C4181515,19,1233170.5N_AN_AN_A
7O141117,21111N_AN_AN_AN_A
8O118171211N_AN_AN_AN_A
9O131016,199N_AN_AN_AN_A
10O10716109N_AN_AN_AN_A
11C1191618,4,5,61123.3N_AN_AN_A
12O1291888N_AN_AN_AN_A
13H9621N_AN_A4.79N_AN_AN_A
14H7520N_AN_A2.595N_AN_AN_A
15H8520N_AN_A2.845N_AN_AN_A
16H4419N_AN_A2.02N_AN_AN_A
17H5419N_AN_A2.02N_AN_AN_A
18H6419N_AN_A2.02N_AN_AN_A
19H3315N_AN_A8.32N_AN_AN_A
20H2214N_AN_A12.35N_AN_AN_A
21H1113N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00812||

C12N14 Mass data:175.048072405
C13N14 Mass data:181.068201431
C12N15 Mass data:176.045107298
C13N15 Mass data:182.065236325

Miscellanea

Order_Status:DONE
Organism:ava; dcin; dfru; dtni; hsa; map; mmu; pmn; rno; ana; ko; pma; pmi; pmm; pmt; ppr; ptr; syd; sye; syg; syn; syw; ter; cfa; gga; mmw; nis; pmc; pmf; syr
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: