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Showing metabocard for D-Aspartic acid (BMDB0006483)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-09-30 23:22:25 UTC
Update Date2020-06-04 20:46:28 UTC
BMDB IDBMDB0006483
Secondary Accession Numbers
  • BMDB06483
Metabolite Identification
Common NameD-Aspartic acid
DescriptionD-Aspartic acid, also known as D-aspartate or D-asparaginsaeure, 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. D-Aspartic acid is possibly soluble (in water) and a very strong basic compound (based on its pKa). D-Aspartic acid exists in all living organisms, ranging from bacteria to humans.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(R)-2-Aminobutanedioic acidChEBI
(R)-2-Aminosuccinic acidChEBI
Aspartic acid D-formChEBI
D-AsparaginsaeureChEBI
DASChEBI
(R)-2-AminobutanedioateGenerator
(R)-2-AminosuccinateGenerator
Aspartate D-formGenerator
D-AspartateGenerator
(-)-Aspartic acidHMDB
(2R)-2-AminobutanedioateHMDB
(2R)-2-Aminobutanedioic acidHMDB
(R)-Aspartic acidHMDB
1-Amino-1,2-carboxyethaneHMDB
Aspartic acidHMDB
D-(-)-Aspartic acidHMDB
delta-(-)-Aspartic acidHMDB
delta-AsparaginsaeureHMDB
delta-AspartateHMDB
delta-Aspartic acidHMDB
Lopac-alpha-9256HMDB
Tocris-0213HMDB
D Aspartic acidHMDB
D AspartateHMDB
Chemical FormulaC4H7NO4
Average Molecular Weight133.1027
Monoisotopic Molecular Weight133.037507717
IUPAC Name(2R)-2-aminobutanedioic acid
Traditional NameD-aspartic acid
CAS Registry Number1783-96-6
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-/m1/s1
InChI KeyCKLJMWTZIZZHCS-UWTATZPHSA-N
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
  • D-alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Amino acid
  • Carboxylic acid
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
  • Peroxisome
Physical Properties
StateSolid
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
Polarizability11.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9100000000-b7db3377089f4c95001bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-01w4-9610000000-0f1463c6395830708e12View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-00lr-3900000000-162904f2efeb4d9ec1b9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0079-9200000000-c986d1c1f93cfaaad024View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-00di-9000000000-a72e46d76472d24bc1c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01c9-9700000000-43373fabf1f2a8251ac8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-36b20174fd207db22998View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-d6951a2ec44739673310View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-5900000000-b11760c7c2cfa2af3c7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0019-9500000000-7269dcfd86ec82641ed9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05g3-9000000000-4403e122d1d449aace05View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Peroxisome
Biospecimen Locations
  • Blood
  • Liver
  • Mammary Gland
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified3.23 uMNot SpecifiedNot Specified
Normal		 details
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified3.23 uMNot SpecifiedNot Specified
Bovine spongiform encephalopathy positive		 details
BloodDetected and Quantified4.51 uMNot SpecifiedNot Specified
Bovine spongiform encephalopathy negative		 details
HMDB IDHMDB0006483
DrugBank IDDB02655
Phenol Explorer Compound IDNot Available
FooDB IDFDB023933
KNApSAcK IDNot Available
Chemspider ID75697
KEGG Compound IDC00402
BioCyc IDCPD-302
BiGG ID34874
Wikipedia LinkAspartic acid
METLIN ID15
PubChem Compound83887
PDB IDDAS
ChEBI ID17364
References
Synthesis ReferenceHarada, Kaoru. Direct resolution of DL-aspartic acid with an optically active amine. Bulletin of the Chemical Society of Japan (1964), 37(9), 1383-4.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.

Enzymes

Enzyme Details
1. D-aspartate oxidase
General function:
Amino acid transport and metabolism
Specific function:
Not Available
Gene Name:
DDO
Uniprot ID:
P31228
Molecular weight:
37660.0
Reactions
D-Aspartic acid + Water + Oxygen → Oxalacetic acid + Ammonia + Hydrogen peroxidedetails