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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:24:55 UTC
Update Date2019-07-23 07:14:28 UTC
HMDB IDHMDB0060495
Secondary Accession Numbers
  • HMDB60495
Metabolite Identification
Common NameN-Formyl-L-aspartate
DescriptionN-Formyl-L-aspartate 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. These are organic compounds containing exactly two carboxylic acid groups. N-Formyl-L-aspartate is an extremely weak basic (essentially neutral) compound (based on its pKa). N-Formyl-L-aspartate exists in all living organisms, ranging from bacteria to humans.
Structure
Data?1563866067
Synonyms
ValueSource
N-Formyl-L-aspartic acidGenerator
N-Formyl-L-aspartateChEBI
Chemical FormulaC5H7NO5
Average Molecular Weight161.1128
Monoisotopic Molecular Weight161.032422339
IUPAC Name(2S)-2-[(hydroxymethylidene)amino]butanedioic acid
Traditional NameN-formyl-L-aspartic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](CC(O)=O)(N=CO)C(O)=O
InChI Identifier
InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1
InChI KeyMQUUQXIFCBBFDP-VKHMYHEASA-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
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not Available
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
Water Solubility10 g/LALOGPS
logP-0.86ALOGPS
logP-0.63ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.3ChemAxon
pKa (Strongest Basic)0.88ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area107.19 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.01 m³·mol⁻¹ChemAxon
Polarizability13.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-0w30-1950000000-b93a6f435e440d34d4d7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9300000000-46f770b6da34145d6010Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-01w0-8694000000-5012cefbd5147eecf07cSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-03di-0900000000-158edbb36a7b8fbd36f6Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-014i-2900000000-7993aa081cac8c29ecb0Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0006-9100000000-434952f1f1021af9083bSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0006-9000000000-1dc4ee97518ea2c8ab31Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0006-9000000000-cbc5321fe77cd24a9b50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0296-0900000000-cf715c6fa828a84eb425Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0g4r-9700000000-4a5e272db6c1e46de9bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0079-9100000000-a0e52270f4dac511de58Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-040u-3900000000-b39f67e7bd228482d5b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-5900000000-6abb403e19c1317717edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9100000000-7a62b4c447517f2ad74fSpectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID79437
KEGG Compound IDC01044
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound88052
PDB IDNot Available
ChEBI ID48429
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

General function:
Involved in hydrolase activity, acting on ester bonds
Specific function:
Catalyzes the deacetylation of N-acetylaspartic acid (NAA) to produce acetate and L-aspartate. NAA occurs in high concentration in brain and its hydrolysis NAA plays a significant part in the maintenance of intact white matter. In other tissues it act as a scavenger of NAA from body fluids.
Gene Name:
ASPA
Uniprot ID:
P45381
Molecular weight:
35734.79
Reactions
N-Formyl-L-aspartate + Water → Formic acid + L-Aspartic aciddetails
General function:
Involved in hydrolase activity, acting on ester bonds
Specific function:
Plays an important role in deacetylating mercapturic acids in kidney proximal tubules (By similarity).
Gene Name:
ACY3
Uniprot ID:
Q96HD9
Molecular weight:
Not Available
Reactions
N-Formyl-L-aspartate + Water → Formic acid + L-Aspartic aciddetails