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Showing NP-Card for aspartic acid (NP0266831)

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Record Information
Version2.0
Created at2022-09-08 11:24:33 UTC
Updated at2022-09-08 11:24:33 UTC
NP-MRD IDNP0266831
Secondary Accession NumbersNone
Natural Product Identification
Common Nameaspartic acid
DescriptionAspartic acid, also known as Asp or D, belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. aspartic acid is found in Abutilon indicum, Allium rotundum, Antirrhinum majus, Arabidopsis thaliana, Caenorhabditis elegans, Castanea sativa, Chlamydomonas reinhardtii, Chondria armata, Colchicum trigynum, Glycine max, Lemna aequinoctialis, Litoria verreauxii, Mycoplasma bovis, Onobrychis kachetica, Panax ginseng, Paris fargesii, Pisum sativum, Puccinia graminis, Salmonella enterica, Stellaria media, Streptomyces akiyoshiensis, Synechococcus elongatus and Viscum album. aspartic acid was first documented in 2012 (PMID: 22264337). Aspartic acid is a very strong basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0266831 (aspartic acid)


  Mrv1652305201900522D          

  9  8  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for NP0266831 (aspartic acid)

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3D SDF for NP0266831 (aspartic acid)

  Mrv1652305201900522D          

  9  8  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0266831

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(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)

> <INCHI_KEY>
CKLJMWTZIZZHCS-UHFFFAOYSA-N

> <FORMULA>
C4H7NO4

> <MOLECULAR_WEIGHT>
133.103

> <EXACT_MASS>
133.037507709

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.408842212154468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
100.62000000000002

> <JCHEM_REFRACTIVITY>
26.532700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aspartic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0266831 (aspartic acid)
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PDB for NP0266831 (aspartic acid)
HEADER    PROTEIN                                 20-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAY-19         0                                  
HETATM    1  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4                                                            
CONECT    6    2    7    9                                                  
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0266831 (aspartic acid)
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SMILES for NP0266831 (aspartic acid)
NC(CC(O)=O)C(O)=O
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INCHI for NP0266831 (aspartic acid)
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
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Synonyms
ValueSource
(+-)-Aspartic acidChEBI
(R,S)-Aspartic acidChEBI
2-Aminobutanedioic acidChEBI
AspChEBI
DChEBI
DL-Aminosuccinic acidChEBI
DL-Asparagic acidChEBI
(+-)-AspartateGenerator
(R,S)-AspartateGenerator
2-AminobutanedioateGenerator
DL-AminosuccinateGenerator
DL-AsparagateGenerator
AspartateGenerator
Aspartic acidKEGG
Ammonium aspartateMeSH
Aspartate magnesium hydrochlorideMeSH
Aspartate, ammoniumMeSH
Aspartate, calciumMeSH
Aspartate, dipotassiumMeSH
Aspartate, disodiumMeSH
Aspartate, magnesiumMeSH
Aspartate, monopotassiumMeSH
Aspartate, monosodiumMeSH
Aspartate, potassiumMeSH
Aspartate, sodiumMeSH
Aspartic acid, ammonium saltMeSH
Aspartic acid, calcium saltMeSH
Aspartic acid, dipotassium saltMeSH
Aspartic acid, disodium saltMeSH
Aspartic acid, hydrobromideMeSH
Aspartic acid, hydrochlorideMeSH
Aspartic acid, magnesium (1:1) salt, hydrochloride, trihydrateMeSH
Aspartic acid, magnesium (2:1) saltMeSH
Aspartic acid, magnesium-potassium (2:1:2) saltMeSH
Aspartic acid, monopotassium saltMeSH
Aspartic acid, monosodium saltMeSH
Aspartic acid, potassium saltMeSH
Aspartic acid, sodium saltMeSH
Calcium aspartateMeSH
Dipotassium aspartateMeSH
Disodium aspartateMeSH
L AspartateMeSH
L Aspartic acidMeSH
L-AspartateMeSH
L-Aspartic acidMeSH
MagnesiocardMeSH
Magnesium aspartateMeSH
MG-5-LongoralMeSH
Monopotassium aspartateMeSH
Monosodium aspartateMeSH
Potassium aspartateMeSH
Sodium aspartateMeSH
Chemical FormulaC4H7NO4
Average Mass133.1030 Da
Monoisotopic Mass133.03751 Da
IUPAC Name2-aminobutanedioic acid
Traditional Nameaspartic acid
CAS Registry NumberNot Available
SMILES
NC(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)
InChI KeyCKLJMWTZIZZHCS-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 22.53 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abutilon indicumLOTUS Database
Allium rotundumLOTUS Database
Antirrhinum majusLOTUS Database
Arabidopsis thalianaLOTUS Database
Caenorhabditis elegansLOTUS Database
Castanea sativaLOTUS Database
Chlamydomonas reinhardtiiLOTUS Database
Chondria armataLOTUS Database
Colchicum trigynumLOTUS Database
Glycine maxLOTUS Database
Lemna aequinoctialisLOTUS Database
Litoria verreauxiiLOTUS Database
Mycoplasmopsis bovisLOTUS Database
Onobrychis kacheticaLOTUS Database
Panax ginsengLOTUS Database
Paris fargesiiLOTUS Database
Pisum sativumLOTUS Database
Puccinia graminisLOTUS Database
Salmonella entericaLOTUS Database
Stellaria mediaLOTUS Database
Streptomyces akiyoshiensisLOTUS Database
Synechococcus elongatusLOTUS Database
Viscum albumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAspartic acid and derivatives  
Alternative Parents
Substituents
  • Aspartic acid or derivatives
    • 

  • Alpha-amino acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Fatty acid
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.5ALOGPS
logP-3.5ChemAxon
logS0.03ALOGPS
pKa (Strongest Acidic)1.7ChemAxon
pKa (Strongest Basic)9.61ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.53 m³·mol⁻¹ChemAxon
Polarizability11.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC16433  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAspartic_acid  
METLIN IDNot Available
PubChem Compound424  
PDB IDNot Available
ChEBI ID22660  
Good Scents IDNot Available
References
General References
  1. Castro C, Sar F, Shaw WR, Mishima M, Miska EA, Griffin JL: A metabolomic strategy defines the regulation of lipid content and global metabolism by Delta9 desaturases in Caenorhabditis elegans. BMC Genomics. 2012 Jan 20;13:36. doi: 10.1186/1471-2164-13-36. [PubMed:22264337  ] 
  2. LOTUS database [Link]