Showing metabocard for 2,3-Diaminopropionic acid (BMDB0002006)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:49:50 UTC
Update Date2020-04-22 15:09:21 UTC
BMDB IDBMDB0002006
Secondary Accession Numbers
  • BMDB02006
Metabolite Identification
Common Name2,3-Diaminopropionic acid
Description2,3-Diaminopropionic acid, also known as L-2,3-diaminopropanoate or Dpr, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. 2,3-Diaminopropionic acid exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on 2,3-Diaminopropionic acid.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
DprChEBI
L-2,3-DiaminopropanoateChEBI
L-2,3-Diaminopropanoic acidChEBI
L-2,3-DiaminopropionateChEBI
L-2,3-Diaminopropionic acidChEBI
3-Amino-L-alanineKegg
(S)-2,3-DiaminopropanoateKegg
(S)-2,3-Diaminopropanoic acidGenerator
2,3-DiaminopropionateGenerator
2,3-Diaminopropanoic acidMeSH
2,3-Diaminopropionic acid, (D)-isomerMeSH
2,3-Diaminopropionic acid, (DL)-isomerMeSH
2,3-Diaminopropionic acid, (DL)-isomer, monohydrochlorideMeSH
2,3-Diaminopropionic acid, (L)-isomerMeSH
2,3-Diaminopropionic acid, (L)-isomer, monohydrochlorideMeSH
2-Amino-beta-alanineMeSH
3-AminoalanineMeSH
alpha,beta-Diaminopropionic acidMeSH
beta-AminoalanineMeSH
(2S)-2,3-DiaminopropanoateHMDB
(2S)-2,3-Diaminopropanoic acidHMDB
2,3-Diamino-propionateGenerator, HMDB
2,3-Diaminopropionic acidMeSH
Chemical FormulaC3H8N2O2
Average Molecular Weight104.1078
Monoisotopic Molecular Weight104.05857751
IUPAC Name(2S)-2,3-diaminopropanoic acid
Traditional NameL-2,3-diaminopropionic acid
CAS Registry Number4033-39-0
SMILES
NC[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1
InChI KeyPECYZEOJVXMISF-REOHCLBHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
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-3.9ALOGPS
logP-4ChemAxon
logS0.53ALOGPS
pKa (Strongest Acidic)2.1ChemAxon
pKa (Strongest Basic)9.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.7 m³·mol⁻¹ChemAxon
Polarizability9.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-9000000000-c5fc8b7f3049c78db259View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0089-9400000000-ac9c548fe4984f658b4dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-000i-9100000000-0d9790594001471b30edView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-00di-9100000000-afc3c837d4193aee8288View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0pi9-9700000000-9694425dfef5b5a9b6a8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-9000000000-47e5a6d43d4dd903ad2aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0umi-9200000000-cdbef0d4f417da3f4d68View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9500000000-453d4ec5b3b3fffa75c0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0uk9-9700000000-556093b8c1142db10ca3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-28b689d61557d0156a33View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-729b5b8797f416bce213View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-052r-9000000000-b1c23d0d8fa20eb4b050View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-2079e63ab371d840a83bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-052f-9000000000-3f1fb8b7029a044c119eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-052r-9000000000-168277f796b98136571fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-deccf086827986dca60bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-bf1eba665b4e9f152c2fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-89f7476682642125bf80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-9300000000-ab5e7bbdd93c33708014View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-9a0039635b417ed57505View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-092731a1c0c67993ca40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3900000000-06bcb0fa2d300aaf959bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-9800000000-aa154fa977a53ab8cfadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abl-9000000000-a1904446aa10d46b7228View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9100000000-bf29a0689dc1d006323eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-8630c46c35decca03a43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-7df0d544cdfbca8fa883View in MoNA
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002006
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022790
KNApSAcK IDNot Available
Chemspider ID87849
KEGG Compound IDC03401
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2,3-Diaminopropionic_acid
METLIN ID6429
PubChem Compound97328
PDB IDNot Available
ChEBI ID16303
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available