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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2017-02-24 01:29:32 UTC
Update Date2018-05-20 07:09:25 UTC
HMDB IDHMDB0062186
Secondary Accession Numbers
  • HMDB62186
Metabolite Identification
Common Name1-deoxy-1-(N6-lysino)-D-fructose
Description1-Deoxy-1-(N6-lysino)-D-fructose, also known as aspartate or (+-)-aspartic acid, 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. 1-Deoxy-1-(N6-lysino)-D-fructose exists as a solid, soluble (in water), and a moderately acidic compound (based on its pKa). 1-Deoxy-1-(N6-lysino)-D-fructose has been primarily detected in sweat. 1-Deoxy-1-(N6-lysino)-D-fructose is also a parent compound for other transformation products, including but not limited to, alpha-asp-leu, beta-asp-leu, and beta-asp-ile.
Structure
Thumb
Synonyms
ValueSource
(+-)-Aspartic acidChEBI
(R,S)-Aspartic acidChEBI
2-Aminobutanedioic acidChEBI
AspChEBI
DChEBI
DL-Aminosuccinic acidChEBI
DL-Asparagic acidChEBI
(+-)-AspartateGenerator
AspartateGenerator
(R,S)-AspartateGenerator
2-AminobutanedioateGenerator
DL-AminosuccinateGenerator
DL-AsparagateGenerator
Chemical FormulaC4H7NO4
Average Molecular Weight133.103
Monoisotopic Molecular Weight133.037507709
IUPAC Name2-aminobutanedioic acid
Traditional Nameaspartic acid
CAS Registry Number617-45-8
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
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aspartic acid and derivatives. These 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
Ontology
Disposition

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility142 g/lALOGPS
LogP-3.52ALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0f89-0940000000-e3a751bd30247bfe49c6View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-02u0-0900000000-739182812b8f8610ec03View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0f89-0940000000-e3a751bd30247bfe49c6View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-02u0-0900000000-739182812b8f8610ec03View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0f89-0940000000-e3a751bd30247bfe49c6View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-02u0-0900000000-739182812b8f8610ec03View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0f89-0940000000-e3a751bd30247bfe49c6View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-02u0-0900000000-739182812b8f8610ec03View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9000000000-ca804efe43e318a30fdfView 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 - LC-ESI-ITFT , negativesplash10-001i-2900000000-8ce4786fb0b400085816View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-000i-9400000000-0cd6842aa911e16260ecView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-3900000000-4c92af3b7c50532ef741View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001r-7900000000-edfd9ac428ce70f9a4daView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-2900000000-35d6a63d919b66cbf4b0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-00kr-9800000000-dfd38f20f244a2a28282View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-00kr-9700000000-435a581a7eee763fb395View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-1900000000-57ae9d911b1a8f7e3426View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-3900000000-64bca5d84b06b7044d3bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-3900000000-afffd4231bb72c279618View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0019-9700000000-8ff3464561ee2492219fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-0900000000-6bc15e4640b3bc1feb67View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-00kr-8900000000-933942006cc51ec4d5c8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-2900000000-84465c64284b3b53fd3eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-1900000000-7d316acb762057d829b7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0019-9600000000-12e5118cea23a1d30062View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001r-5900000000-2aab0ece53e688630040View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-0900000000-42a7361c9127b0142183View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-001i-0900000000-e202212132c6fec1776fView 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
MSMass Spectrum (Electron Ionization)splash10-007c-9000000000-33676042683f5cfc5542View in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Sweat
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SweatDetected but not Quantified Adult BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available