Showing metabocard for L-Aspartic acid (MMDBc0000063)

Plant
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:29:02 UTC
Update Date2022-08-30 23:28:53 UTC
Metabolite IDMMDBc0000063
Metabolite Identification
Common NameL-Aspartic acid
DescriptionAspartic acid (Asp, D), also known as aspartate, the name of its anion, is one of the 20 natural proteinogenic amino acids which are the building blocks of proteins. As its name indicates, aspartic acid is the carboxylic acid analog of asparagine. As a neurotransmitter, aspartic acid may provide resistance to fatigue and thus lead to endurance, although the evidence to support this idea is not strong (Wikipedia ). Aspartic acid is a nonessential amino acid that is made from glutamic acid by enzymes using vitamin B6. The amino acid has important roles in the urea cycle and DNA metabolism. Aspartic acid is a major excitatory neurotransmitter, which is sometimes found to be increased in epileptic and stroke patients. It is decreased in depressed patients and in patients with brain atrophy. Aspartic acid supplements are being evaluated. Five grams can raise blood levels. Magnesium and zinc may be natural inhibitors of some of the actions of aspartic acid. Aspartic acid, with the amino acid phenylalanine, is a part of a new natural sweetener, aspartame. This sweetener is an advance in artificial sweeteners, and is probably safe in normal doses to all except phenylketonurics. The jury is still out on the long-term effects it has on many brain neurohormones. Aspartic acid may be a significant immunostimulant of the thymus and can protect against some of the damaging effects of radiation. Many claims have been made for the special value of administering aspartic acid in the form of potassium and magnesium salts. Since aspartic acid is relatively nontoxic, studies are now in progress to elucidate its pharmacological and therapeutic roles (http://www.dcnutrition.com/AminoAcids).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be28830a8>


  Mrv1652309272007262D          

  9  8  0  0  1  0            999 V2000
    5.6663   -0.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.0783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5227    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be28830a8>

HMDB0000191
     RDKit          3D
L-Aspartic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.6431   -0.6988   -0.8319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -0.5079    0.1719 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6894   -0.2643   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -0.0741    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -0.1598    1.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703    0.2332   -0.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207    0.6657    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    0.9945    1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    1.4377    0.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.1935   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299   -1.2427   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -1.4114    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707   -1.1355   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    0.6269   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    0.9085   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587    1.8215    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  1
  3 13  1  0
  3 14  1  0
  6 15  1  0
  9 16  1  0
M  END
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3D SDF for #<Metabolite:0x0000560be28830a8>


  Mrv1652309272007262D          

  9  8  0  0  1  0            999 V2000
    5.6663   -0.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.0783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5227    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000063

> <DATABASE_NAME>
MIME

> <SMILES>
N[C@@H](CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1

> <INCHI_KEY>
CKLJMWTZIZZHCS-REOHCLBHSA-N

> <FORMULA>
C4H7NO4

> <MOLECULAR_WEIGHT>
133.1027

> <EXACT_MASS>
133.037507717

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.284232994750797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminobutanedioic acid

> <ALOGPS_LOGP>
-3.52

> <JCHEM_LOGP>
-3.5037527551764525

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.113750094894903

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7025435921010494

> <JCHEM_PKA_STRONGEST_BASIC>
9.614153755159162

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
26.5327

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-aspartic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x0000560be28830a8>

HMDB0000191
     RDKit          3D
L-Aspartic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.6431   -0.6988   -0.8319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -0.5079    0.1719 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6894   -0.2643   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -0.0741    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -0.1598    1.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703    0.2332   -0.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207    0.6657    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    0.9945    1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    1.4377    0.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.1935   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299   -1.2427   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -1.4114    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707   -1.1355   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    0.6269   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    0.9085   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587    1.8215    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  1
  3 13  1  0
  3 14  1  0
  6 15  1  0
  9 16  1  0
M  END
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PDB for #<Metabolite:0x0000560be28830a8>

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0      10.577  -0.146   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.908   0.624   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       9.243   2.164   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.242  -1.686   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       7.909  -1.686   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.909  -0.146   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.576   0.624   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.243   0.624   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.242  -0.146   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5    6                                                            
CONECT    6    5    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    1    3    6                                                  
CONECT    9    2    4    7                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x0000560be28830a8>

COMPND    HMDB0000191
HETATM    1  N1  UNL     1      -1.643  -0.699  -0.832  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.566  -0.508   0.172  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.689  -0.264  -0.598  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.908  -0.074   0.197  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.996  -0.160   1.438  1.00  0.00           O  
HETATM    6  O2  UNL     1       3.070   0.233  -0.537  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.921   0.666   1.006  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.205   0.995   1.967  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.053   1.438   0.752  1.00  0.00           O  
HETATM   10  H1  UNL     1      -1.208  -1.194  -1.619  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.430  -1.243  -0.409  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.520  -1.411   0.789  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.871  -1.136  -1.274  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.585   0.627  -1.284  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.984   0.909  -1.307  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.559   1.821   1.539  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    7   12
CONECT    3    4   13   14
CONECT    4    5    5    6
CONECT    6   15
CONECT    7    8    8    9
CONECT    9   16
END
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SMILES for #<Metabolite:0x0000560be28830a8>

N[C@@H](CC(O)=O)C(O)=O
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INCHI for #<Metabolite:0x0000560be28830a8>

InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
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Synonyms
ValueSource
(S)-2-Aminobutanedioic acidChEBI
(S)-2-Aminosuccinic acidChEBI
2-Aminosuccinic acidChEBI
AspChEBI
ASPARTIC ACIDChEBI
DChEBI
L-AsparaginsaeureChEBI
L-AspKegg
(S)-2-AminobutanedioateGenerator
(S)-2-AminosuccinateGenerator
2-AminosuccinateGenerator
ASPARTateGenerator
L-AspartateGenerator
(+)-AspartateHMDB
(+)-Aspartic acidHMDB
(2S)-AspartateHMDB
(2S)-Aspartic acidHMDB
(L)-AspartateHMDB
(L)-Aspartic acidHMDB
(R)-2-AminosuccinateHMDB
(S)-(+)-AspartateHMDB
(S)-(+)-Aspartic acidHMDB
(S)-Amino-butanedioateHMDB
(S)-Amino-butanedioic acidHMDB
(S)-AminobutanedioateHMDB
(S)-Aminobutanedioic acidHMDB
(S)-AspartateHMDB
(S)-Aspartic acidHMDB
2-Amino-3-methylsuccinateHMDB
2-Amino-3-methylsuccinic acidHMDB
alpha-AminosuccinateHMDB
alpha-Aminosuccinic acidHMDB
AminosuccinateHMDB
AsparagateHMDB
Asparagic acidHMDB
AsparaginateHMDB
Asparaginic acidHMDB
AsparatateHMDB
H-Asp-OHHMDB
L-(+)-AspartateHMDB
L-(+)-Aspartic acidHMDB
L-AminosuccinateHMDB
L-Aminosuccinic acidHMDB
L-AsparagateHMDB
L-Asparagic acidHMDB
L-AsparaginateHMDB
L-Asparaginic acidHMDB
(+-)-Aspartic acidHMDB
(R,S)-Aspartic acidHMDB
Aspartate, disodiumHMDB
Aspartate, magnesiumHMDB
Aspartate, monopotassiumHMDB
Aspartic acid, dipotassium saltHMDB
Aspartic acid, hydrobromideHMDB
Aspartic acid, monopotassium saltHMDB
Aspartic acid, monosodium saltHMDB
Aspartic acid, potassium saltHMDB
L AspartateHMDB
MG5LongoralHMDB
Potassium aspartateHMDB
PolysuccinimideHMDB
Ammonium aspartateHMDB
Aspartate, ammoniumHMDB
Aspartate, calciumHMDB
Aspartate, monosodiumHMDB
Aspartic acid, calcium saltHMDB
Aspartic acid, disodium saltHMDB
Aspartic acid, magnesium (1:1) salt, hydrochloride, trihydrateHMDB
Dipotassium aspartateHMDB
Disodium aspartateHMDB
Hydrochloride, aspartate magnesiumHMDB
Monopotassium aspartateHMDB
Sodium aspartateHMDB
Aspartate, dipotassiumHMDB
Aspartic acid, magnesium (2:1) saltHMDB
Aspartic acid, sodium saltHMDB
Hydrobromide aspartic acidHMDB
Magnesium aspartateHMDB
MG 5 LongoralHMDB
Monosodium aspartateHMDB
Aspartate magnesium hydrochlorideHMDB
Aspartate, potassiumHMDB
Aspartate, sodiumHMDB
Aspartic acid, ammonium saltHMDB
Aspartic acid, hydrochlorideHMDB
Aspartic acid, magnesium-potassium (2:1:2) saltHMDB
Calcium aspartateHMDB
Hydrochloride aspartic acidHMDB
L Aspartic acidHMDB
MagnesiocardHMDB
MG-5-LongoralHMDB
Poly-DL-succinimideHMDB
Molecular FormulaC4H7NO4
Average Mass133.1027
Monoisotopic Mass133.037507717
IUPAC Name(2S)-2-aminobutanedioic acid
Traditional NameL-aspartic acid
CAS Registry Number56-84-8
SMILES
N[C@@H](CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChI KeyCKLJMWTZIZZHCS-REOHCLBHSA-N