Standard Compound Records

Database Entry: cq_08818

2D-Structure

3D-Structure

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Basic Information

Name:N-Methyl-D-aspartic acid;N-Methyl-D-aspartate;NMDA
Synonyms:N-Methyl-D-aspartic acid;N-Methyl-D-aspartate;NMDA;3-04-00-01522 (Beilstein Handbook Reference);6384-92-5;Aspartic acid, N-methyl-;BRN 1724431;D-Aspartic acid, N-methyl-;Methyl aspartic acid;N-Methyl aspartic acid;N-Methylaspartate;(2S)-2-methylaminosuccinic acid;(2S)-2-methylaminobutanedioic acid;L-2-Methylaminosuccinate;L-2-Methylaminosuccinic acid;N-Me-Asp-OH;N-Me-Asp-OH.HCl;N-Me-D-Asp-OH;N-Me-D-Asp-OH.HCl;N-Methyl-D-aspartic acid hydrochloride;N-Methyl-L-aspartate;N-Methyl-L-aspartic acid;N-Methyl-L-aspartic acid hydrochloride;NMLA;D-Aspartic acid, N-methyl
Molecular Weight:147.12926
Formula:C5H9NO4
CAS:6384-92-5
Isomeric SMILES:CN[C@H](CC(=O)O)C(=O)O
Canonical SMILES:CNC(CC(=O)O)C(=O)O
InChI:InChI=1/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:39.8 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.58 [Predicted by ALOGPS]; -3.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C12269
PubChem SID:165480
PubChem CID:22880
ChemIDplus:006384925
CHEBI:
HMDB:|HMDB02393|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|N_methyl_L_aspartic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00754 ||

HMDB_EXPERIMENTAL_HSQC: HMDB02393||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3191618,16,14,93363.9N_AN_AN_A
2C2181519,15,7,82239.4N_AN_AN_A
3C4161319,13,1155175.0N_AN_AN_A
4N141119,17,366N_AN_AN_AN_A
5C4151218,12,1044177.5N_AN_AN_A
6O131016,299N_AN_AN_AN_A
7O11816109N_AN_AN_AN_A
8O12915,177N_AN_AN_AN_A
9O1071587N_AN_AN_AN_A
10C1171414,4,5,61133.1N_AN_AN_A
11H9619N_AN_A3.82N_AN_AN_A
12H7518N_AN_A2.455N_AN_AN_A
13H8518N_AN_A2.705N_AN_AN_A
14H4417N_AN_A2.47N_AN_AN_A
15H5417N_AN_A2.47N_AN_AN_A
16H6417N_AN_A2.47N_AN_AN_A
17H3314N_AN_A2.0N_AN_AN_A
18H2213N_AN_A12.35N_AN_AN_A
19H1112N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB02393||

C12N14 Mass data:147.053157782
C13N14 Mass data:152.069931972
C12N15 Mass data:148.050192676
C13N15 Mass data:153.066966865

Miscellanea

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