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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-10-29 15:16:55 UTC
Update Date2021-09-14 15:45:51 UTC
HMDB IDHMDB0011166
Secondary Accession Numbers
  • HMDB11166
Metabolite Identification
Common NameL-beta-aspartyl-L-leucine
DescriptionL-beta-aspartyl-L-leucine belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. L-beta-aspartyl-L-leucine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make L-beta-aspartyl-L-leucine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-beta-aspartyl-L-leucine.
Structure
Data?1582752875
Synonyms
ValueSource
L-b-Aspartyl-L-leucineGenerator
L-Β-aspartyl-L-leucineGenerator
2-[(3-Amino-3-carboxy-1-hydroxypropylidene)amino]-4-methylpentanoateGenerator, HMDB
Chemical FormulaC10H18N2O5
Average Molecular Weight246.2603
Monoisotopic Molecular Weight246.121571696
IUPAC Name2-(3-amino-3-carboxypropanamido)-4-methylpentanoic acid
Traditional Name2-(3-amino-3-carboxypropanamido)-4-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(NC(=O)CC(N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-8(13)4-6(11)9(14)15/h5-7H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)
InChI KeyIYJILWQAFPUBHP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassHybrid peptides
Direct ParentHybrid peptides
Alternative Parents
Substituents
  • Hybrid peptide
  • Leucine or derivatives
  • Asparagine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • Methyl-branched fatty acid
  • N-acyl-amine
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organooxygen compound
  • Primary amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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 Solubility5.98 g/LALOGPS
logP-2.8ALOGPS
logP-2.8ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)2.09ChemAxon
pKa (Strongest Basic)8.43ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity57.5 m³·mol⁻¹ChemAxon
Polarizability24.52 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]+155.92931661259
DarkChem[M-H]-153.02631661259
DeepCCS[M+H]+157.94830932474
DeepCCS[M-H]-155.11830932474
DeepCCS[M-2H]-189.90430932474
DeepCCS[M+Na]+166.01530932474
AllCCS[M+H]+156.832859911
AllCCS[M+H-H2O]+153.632859911
AllCCS[M+NH4]+159.832859911
AllCCS[M+Na]+160.632859911
AllCCS[M-H]-155.232859911
AllCCS[M+Na-2H]-156.032859911
AllCCS[M+HCOO]-157.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-beta-aspartyl-L-leucineCC(C)CC(NC(=O)CC(N)C(O)=O)C(O)=O3106.3Standard polar33892256
L-beta-aspartyl-L-leucineCC(C)CC(NC(=O)CC(N)C(O)=O)C(O)=O1770.5Standard non polar33892256
L-beta-aspartyl-L-leucineCC(C)CC(NC(=O)CC(N)C(O)=O)C(O)=O2251.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-beta-aspartyl-L-leucine,1TMS,isomer #1CC(C)CC(NC(=O)CC(N)C(=O)O[Si](C)(C)C)C(=O)O2072.6Semi standard non polar33892256
L-beta-aspartyl-L-leucine,1TMS,isomer #2CC(C)CC(NC(=O)CC(N)C(=O)O)C(=O)O[Si](C)(C)C2035.4Semi standard non polar33892256
L-beta-aspartyl-L-leucine,1TMS,isomer #3CC(C)CC(NC(=O)CC(N[Si](C)(C)C)C(=O)O)C(=O)O2124.7Semi standard non polar33892256
L-beta-aspartyl-L-leucine,1TMS,isomer #4CC(C)CC(C(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C2100.7Semi standard non polar33892256
L-beta-aspartyl-L-leucine,2TMS,isomer #1CC(C)CC(NC(=O)CC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2048.1Semi standard non polar33892256
L-beta-aspartyl-L-leucine,2TMS,isomer #2CC(C)CC(NC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2145.9Semi standard non polar33892256
L-beta-aspartyl-L-leucine,2TMS,isomer #3CC(C)CC(C(=O)O)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C2105.5Semi standard non polar33892256
L-beta-aspartyl-L-leucine,2TMS,isomer #4CC(C)CC(NC(=O)CC(N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2144.6Semi standard non polar33892256
L-beta-aspartyl-L-leucine,2TMS,isomer #5CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C2108.2Semi standard non polar33892256
L-beta-aspartyl-L-leucine,2TMS,isomer #6CC(C)CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2180.1Semi standard non polar33892256
L-beta-aspartyl-L-leucine,2TMS,isomer #7CC(C)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2299.1Semi standard non polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #1CC(C)CC(NC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2133.1Semi standard non polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #1CC(C)CC(NC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2156.0Standard non polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #1CC(C)CC(NC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2503.3Standard polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #2CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C2094.9Semi standard non polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #2CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C2141.8Standard non polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #2CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C2864.3Standard polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #3CC(C)CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2164.1Semi standard non polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #3CC(C)CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2187.9Standard non polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #3CC(C)CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2649.0Standard polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #4CC(C)CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2290.4Semi standard non polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #4CC(C)CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2200.1Standard non polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #4CC(C)CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2740.0Standard polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #5CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2162.6Semi standard non polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #5CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2164.1Standard non polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #5CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2671.1Standard polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #6CC(C)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2296.9Semi standard non polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #6CC(C)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2227.3Standard non polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #6CC(C)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2683.0Standard polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #7CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2310.9Semi standard non polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #7CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2257.0Standard non polar33892256
L-beta-aspartyl-L-leucine,3TMS,isomer #7CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2827.1Standard polar33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #1CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2146.2Semi standard non polar33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #1CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2228.9Standard non polar33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #1CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2349.1Standard polar33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #2CC(C)CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2274.6Semi standard non polar33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #2CC(C)CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2261.4Standard non polar33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #2CC(C)CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2406.7Standard polar33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #3CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2298.8Semi standard non polar33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #3CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2305.3Standard non polar33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #3CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2563.7Standard polar33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #4CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2296.0Semi standard non polar33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #4CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2305.7Standard non polar33892256
L-beta-aspartyl-L-leucine,4TMS,isomer #4CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2540.6Standard polar33892256
L-beta-aspartyl-L-leucine,5TMS,isomer #1CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2309.6Semi standard non polar33892256
L-beta-aspartyl-L-leucine,5TMS,isomer #1CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2355.9Standard non polar33892256
L-beta-aspartyl-L-leucine,5TMS,isomer #1CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2314.5Standard polar33892256
L-beta-aspartyl-L-leucine,1TBDMS,isomer #1CC(C)CC(NC(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2309.0Semi standard non polar33892256
L-beta-aspartyl-L-leucine,1TBDMS,isomer #2CC(C)CC(NC(=O)CC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2281.6Semi standard non polar33892256
L-beta-aspartyl-L-leucine,1TBDMS,isomer #3CC(C)CC(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O2346.6Semi standard non polar33892256
L-beta-aspartyl-L-leucine,1TBDMS,isomer #4CC(C)CC(C(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C2331.7Semi standard non polar33892256
L-beta-aspartyl-L-leucine,2TBDMS,isomer #1CC(C)CC(NC(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2516.5Semi standard non polar33892256
L-beta-aspartyl-L-leucine,2TBDMS,isomer #2CC(C)CC(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2585.6Semi standard non polar33892256
L-beta-aspartyl-L-leucine,2TBDMS,isomer #3CC(C)CC(C(=O)O)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2550.8Semi standard non polar33892256
L-beta-aspartyl-L-leucine,2TBDMS,isomer #4CC(C)CC(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2582.9Semi standard non polar33892256
L-beta-aspartyl-L-leucine,2TBDMS,isomer #5CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C2547.6Semi standard non polar33892256
L-beta-aspartyl-L-leucine,2TBDMS,isomer #6CC(C)CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2611.2Semi standard non polar33892256
L-beta-aspartyl-L-leucine,2TBDMS,isomer #7CC(C)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2704.9Semi standard non polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #1CC(C)CC(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2778.9Semi standard non polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #1CC(C)CC(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2686.4Standard non polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #1CC(C)CC(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2817.0Standard polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #2CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2737.3Semi standard non polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #2CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2684.2Standard non polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #2CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3025.4Standard polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #3CC(C)CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2817.7Semi standard non polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #3CC(C)CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2687.6Standard non polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #3CC(C)CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2912.6Standard polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #4CC(C)CC(NC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2959.7Semi standard non polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #4CC(C)CC(NC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2722.4Standard non polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #4CC(C)CC(NC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2949.6Standard polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #5CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2829.0Semi standard non polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #5CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2691.7Standard non polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #5CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2929.0Standard polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #6CC(C)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2950.3Semi standard non polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #6CC(C)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2716.2Standard non polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #6CC(C)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2908.7Standard polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #7CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2959.9Semi standard non polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #7CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2726.9Standard non polar33892256
L-beta-aspartyl-L-leucine,3TBDMS,isomer #7CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3008.8Standard polar33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #1CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2985.0Semi standard non polar33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #1CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2916.0Standard non polar33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #1CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2815.0Standard polar33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #2CC(C)CC(NC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3155.4Semi standard non polar33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #2CC(C)CC(NC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2944.2Standard non polar33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #2CC(C)CC(NC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2809.5Standard polar33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #3CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3185.5Semi standard non polar33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #3CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2956.3Standard non polar33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #3CC(C)CC(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2891.4Standard polar33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #4CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3177.3Semi standard non polar33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #4CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2956.7Standard non polar33892256
L-beta-aspartyl-L-leucine,4TBDMS,isomer #4CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2875.6Standard polar33892256
L-beta-aspartyl-L-leucine,5TBDMS,isomer #1CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3387.9Semi standard non polar33892256
L-beta-aspartyl-L-leucine,5TBDMS,isomer #1CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3187.4Standard non polar33892256
L-beta-aspartyl-L-leucine,5TBDMS,isomer #1CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2841.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-leucine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00r6-9420000000-f5b3be7b3f25307911b02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-leucine GC-MS (2 TMS) - 70eV, Positivesplash10-00fu-9423000000-db2b6b6976bcd45c47172017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-leucine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-leucine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 10V, Positive-QTOFsplash10-0ugj-0390000000-9f8239ea95b428fe28282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 20V, Positive-QTOFsplash10-0kai-7940000000-8a8a6c9c25793e51eaf72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 40V, Positive-QTOFsplash10-0a4l-9200000000-4e2951a43fb9d8521cb52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 10V, Negative-QTOFsplash10-0002-1190000000-c0502454207f566d1ef12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 20V, Negative-QTOFsplash10-0089-4940000000-22668cc80eaf5ddaf3052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 40V, Negative-QTOFsplash10-01xc-9500000000-9e6266bfaaf55bad57c12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 10V, Negative-QTOFsplash10-003r-0960000000-cb9323f79b9c9146e8902021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 20V, Negative-QTOFsplash10-001i-1900000000-7ee82bc3b03260d6e19e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 40V, Negative-QTOFsplash10-0006-9200000000-e8582c58e0a94873d8352021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 10V, Positive-QTOFsplash10-0f6t-0290000000-010e6f67664956558bc22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 20V, Positive-QTOFsplash10-00ei-9500000000-580d55d0d6973b7b58342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-leucine 40V, Positive-QTOFsplash10-00di-9300000000-4b683521c16934b00fe82021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB027940
KNApSAcK IDNot Available
Chemspider ID2787457
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3549397
PDB IDNot Available
ChEBI IDNot Available
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. Jandke J, Spiteller G: Dipeptide analysis in human urine. J Chromatogr. 1986 Oct 31;382:39-45. [PubMed:3782411 ]