Record Information
Version1.0
Creation date2010-04-08 22:10:15 UTC
Update date2020-04-21 18:02:34 UTC
Primary IDFDB012588
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameL-2,4-Diaminobutanoic acid
DescriptionL-2,4-diaminobutyric acid, also known as Dbu or alpha,gamma-diaminobutyrate, 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. L-2,4-diaminobutyric acid has been detected, but not quantified in, several different foods, such as agars (Eucheuma), cucurbita (Cucurbita), broad beans (Vicia faba), java plums (Syzygium cumini), and eggplants (Solanum melongena). This could make L-2,4-diaminobutyric acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on L-2,4-diaminobutyric acid.
CAS Number1758-80-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility270 g/LALOGPS
logP-3.7ALOGPS
logP-4ChemAxon
logS0.36ALOGPS
pKa (Strongest Acidic)2.55ChemAxon
pKa (Strongest Basic)10.25ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.56 m³·mol⁻¹ChemAxon
Polarizability11.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H10N2O2
IUPAC name(2S)-2,4-diaminobutanoic acid
InChI IdentifierInChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
InChI KeyOGNSCSPNOLGXSM-VKHMYHEASA-N
Isomeric SMILESNCC[C@H](N)C(O)=O
Average Molecular Weight118.1344
Monoisotopic Molecular Weight118.074227574
Classification
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 fatty acid
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSL-2,4-Diaminobutanoic acid, 3 TMS, GC-MS Spectrumsplash10-0udi-0910000000-c063d8231376ede53de2Spectrum
GC-MSL-2,4-Diaminobutanoic acid, 5 TMS, GC-MS Spectrumsplash10-0fe0-2910000000-db971ca13fbd6bdfb5f2Spectrum
GC-MSL-2,4-Diaminobutanoic acid, 4 TMS, GC-MS Spectrumsplash10-0fki-1930000000-f3933f38127537d9d178Spectrum
GC-MSL-2,4-Diaminobutanoic acid, non-derivatized, GC-MS Spectrumsplash10-0udi-0910000000-c063d8231376ede53de2Spectrum
GC-MSL-2,4-Diaminobutanoic acid, non-derivatized, GC-MS Spectrumsplash10-0fe0-2910000000-db971ca13fbd6bdfb5f2Spectrum
GC-MSL-2,4-Diaminobutanoic acid, non-derivatized, GC-MS Spectrumsplash10-0fki-1930000000-f3933f38127537d9d178Spectrum
Predicted GC-MSL-2,4-Diaminobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0089-9000000000-0ff95cc18b5212b1c153Spectrum
Predicted GC-MSL-2,4-Diaminobutanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uk9-8900000000-25af6f5f252b501941e0Spectrum
Predicted GC-MSL-2,4-Diaminobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0uxr-1900000000-499115725bc286b22b972017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0uk9-9800000000-2846e6524438703ab54d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0ab9-9000000000-d101f60f5f0933b1cc222017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a4l-9000000000-b4fce69a41761f7bd63e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-9000000000-235022305b68ba272d342017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-106r-9700000000-6ecfd43a641703f25d642016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9100000000-b709fbaf63ddc2f4c0df2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-76fb37fe98b182da1a5b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2900000000-3208832c46b361f3099e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-8900000000-2ec3d4f8ca96f40055622016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9000000000-045583f642e304aeaaf72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xr-9700000000-fdbd4f0e5bb81c5569f42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-880db7b265999a2be6b52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-b2689f286fc18087ebce2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1900000000-de9219963e7858b4c55a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-4900000000-2a4facf9f300cca661572021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-d4591f1517185fa3d7192021-09-24View Spectrum
NMRNot Available
ChemSpider ID118548
ChEMBL IDCHEMBL321357
KEGG Compound IDC03283
Pubchem Compound ID134490
Pubchem Substance IDNot Available
ChEBI ID16028
Phenol-Explorer IDNot Available
DrugBank IDDB03817
HMDB IDHMDB06284
CRC / DFC (Dictionary of Food Compounds) IDHJD40-I:HJD35-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID41559
KNApSAcK IDC00034868
HET IDDAB
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference