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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:24:55 UTC
Update Date2022-03-07 03:17:46 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
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.80431661259
DarkChem[M-H]-132.05931661259
DeepCCS[M+H]+128.36130932474
DeepCCS[M-H]-125.79830932474
DeepCCS[M-2H]-161.90230932474
DeepCCS[M+Na]+136.46830932474
AllCCS[M+H]+136.232859911
AllCCS[M+H-H2O]+132.332859911
AllCCS[M+NH4]+139.932859911
AllCCS[M+Na]+140.932859911
AllCCS[M-H]-127.832859911
AllCCS[M+Na-2H]-129.632859911
AllCCS[M+HCOO]-131.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Formyl-L-aspartate[H][C@@](CC(O)=O)(N=CO)C(O)=O2621.3Standard polar33892256
N-Formyl-L-aspartate[H][C@@](CC(O)=O)(N=CO)C(O)=O1327.9Standard non polar33892256
N-Formyl-L-aspartate[H][C@@](CC(O)=O)(N=CO)C(O)=O1596.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Formyl-L-aspartate,1TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](N=CO)C(=O)O1510.4Semi standard non polar33892256
N-Formyl-L-aspartate,1TMS,isomer #2C[Si](C)(C)OC=N[C@@H](CC(=O)O)C(=O)O1603.4Semi standard non polar33892256
N-Formyl-L-aspartate,1TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N=CO1474.6Semi standard non polar33892256
N-Formyl-L-aspartate,2TMS,isomer #1C[Si](C)(C)OC=N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O1646.7Semi standard non polar33892256
N-Formyl-L-aspartate,2TMS,isomer #2C[Si](C)(C)OC(=O)C[C@H](N=CO)C(=O)O[Si](C)(C)C1510.1Semi standard non polar33892256
N-Formyl-L-aspartate,2TMS,isomer #3C[Si](C)(C)OC=N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C1599.7Semi standard non polar33892256
N-Formyl-L-aspartate,3TMS,isomer #1C[Si](C)(C)OC=N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1688.6Semi standard non polar33892256
N-Formyl-L-aspartate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N=CO)C(=O)O1715.3Semi standard non polar33892256
N-Formyl-L-aspartate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=N[C@@H](CC(=O)O)C(=O)O1820.5Semi standard non polar33892256
N-Formyl-L-aspartate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N=CO1682.1Semi standard non polar33892256
N-Formyl-L-aspartate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2029.2Semi standard non polar33892256
N-Formyl-L-aspartate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N=CO)C(=O)O[Si](C)(C)C(C)(C)C1928.5Semi standard non polar33892256
N-Formyl-L-aspartate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C1985.1Semi standard non polar33892256
N-Formyl-L-aspartate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2230.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - N-Formyl-L-aspartate GC-MS (3 TMS)splash10-0w30-1950000000-b93a6f435e440d34d4d72014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Formyl-L-aspartate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9300000000-46f770b6da34145d60102017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Formyl-L-aspartate GC-MS (3 TMS) - 70eV, Positivesplash10-01w0-8694000000-5012cefbd5147eecf07c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Formyl-L-aspartate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Formyl-L-aspartate LC-ESI-QQ , negative-QTOFsplash10-03di-0900000000-158edbb36a7b8fbd36f62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Formyl-L-aspartate LC-ESI-QQ , negative-QTOFsplash10-014i-2900000000-7993aa081cac8c29ecb02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Formyl-L-aspartate LC-ESI-QQ , negative-QTOFsplash10-0006-9100000000-434952f1f1021af9083b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Formyl-L-aspartate LC-ESI-QQ , negative-QTOFsplash10-0006-9000000000-1dc4ee97518ea2c8ab312017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Formyl-L-aspartate LC-ESI-QQ , negative-QTOFsplash10-0006-9000000000-cbc5321fe77cd24a9b502017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Formyl-L-aspartate 10V, Positive-QTOFsplash10-0296-0900000000-cf715c6fa828a84eb4252017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Formyl-L-aspartate 20V, Positive-QTOFsplash10-0g4r-9700000000-4a5e272db6c1e46de9bc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Formyl-L-aspartate 40V, Positive-QTOFsplash10-0079-9100000000-a0e52270f4dac511de582017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Formyl-L-aspartate 10V, Negative-QTOFsplash10-040u-3900000000-b39f67e7bd228482d5b22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Formyl-L-aspartate 20V, Negative-QTOFsplash10-001r-5900000000-6abb403e19c1317717ed2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Formyl-L-aspartate 40V, Negative-QTOFsplash10-002f-9100000000-7a62b4c447517f2ad74f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Formyl-L-aspartate 10V, Positive-QTOFsplash10-00ko-3900000000-26da7ff8fe7a01f3952b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Formyl-L-aspartate 20V, Positive-QTOFsplash10-00rj-9200000000-4b3d5a38397f6ddcf8882021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Formyl-L-aspartate 40V, Positive-QTOFsplash10-00di-9000000000-99e70810751786aa0ff92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Formyl-L-aspartate 10V, Negative-QTOFsplash10-00yi-7900000000-bec38113274410e047122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Formyl-L-aspartate 20V, Negative-QTOFsplash10-01p2-9300000000-7a42c531b816135ef9402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Formyl-L-aspartate 40V, Negative-QTOFsplash10-0006-9000000000-87df2e8c107e92fb6f3a2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
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
MarkerDB IDNot Available
Good Scents 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