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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:03:00 UTC
Update Date2022-09-22 18:35:08 UTC
HMDB IDHMDB0028925
Secondary Accession Numbers
  • HMDB28925
Metabolite Identification
Common NameLeucyl-Aspartate
DescriptionLeucyl-Aspartate is a dipeptide composed of leucine and aspartate. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.
Structure
Data?1582753356
Synonyms
ValueSource
Leucyl-aspartic acidGenerator
L-D DipeptideHMDB
L-Leucyl-L-aspartateHMDB
LD DipeptideHMDB
Leu-aspHMDB
Leucine aspartate dipeptideHMDB
Leucine-aspartate dipeptideHMDB
LeucylaspartateHMDB
2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]butanedioateHMDB
Chemical FormulaC10H18N2O5
Average Molecular Weight246.2603
Monoisotopic Molecular Weight246.121571696
IUPAC Name2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]butanedioic acid
Traditional Name2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]butanedioic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(N)C(O)=NC(CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C10H18N2O5/c1-5(2)3-6(11)9(15)12-7(10(16)17)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)
InChI KeyDVCSNHXRZUVYAM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Leucine or derivatives
  • Aspartic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Acyl-homoserine
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • N-acyl-amine
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Fatty acyl
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • 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
LogP-3.08Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.66 g/LALOGPS
logP-2.6ALOGPS
logP-2.2ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.29ChemAxon
pKa (Strongest Basic)9.61ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.21 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity58.03 m³·mol⁻¹ChemAxon
Polarizability24.56 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]+158.36531661259
DarkChem[M-H]-154.05731661259
DeepCCS[M+H]+158.29830932474
DeepCCS[M-H]-155.64930932474
DeepCCS[M-2H]-190.16230932474
DeepCCS[M+Na]+166.22530932474
AllCCS[M+H]+156.732859911
AllCCS[M+H-H2O]+153.532859911
AllCCS[M+NH4]+159.632859911
AllCCS[M+Na]+160.532859911
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
Leucyl-AspartateCC(C)CC(N)C(O)=NC(CC(O)=O)C(O)=O3179.1Standard polar33892256
Leucyl-AspartateCC(C)CC(N)C(O)=NC(CC(O)=O)C(O)=O1800.5Standard non polar33892256
Leucyl-AspartateCC(C)CC(N)C(O)=NC(CC(O)=O)C(O)=O2141.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Leucyl-Aspartate,1TMS,isomer #1CC(C)CC(N)C(=NC(CC(=O)O)C(=O)O)O[Si](C)(C)C2054.8Semi standard non polar33892256
Leucyl-Aspartate,1TMS,isomer #2CC(C)CC(N)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)O2099.9Semi standard non polar33892256
Leucyl-Aspartate,1TMS,isomer #3CC(C)CC(N)C(O)=NC(CC(=O)O)C(=O)O[Si](C)(C)C2079.8Semi standard non polar33892256
Leucyl-Aspartate,1TMS,isomer #4CC(C)CC(N[Si](C)(C)C)C(O)=NC(CC(=O)O)C(=O)O2123.8Semi standard non polar33892256
Leucyl-Aspartate,2TMS,isomer #1CC(C)CC(N)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C2053.7Semi standard non polar33892256
Leucyl-Aspartate,2TMS,isomer #2CC(C)CC(N)C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2058.1Semi standard non polar33892256
Leucyl-Aspartate,2TMS,isomer #3CC(C)CC(N[Si](C)(C)C)C(=NC(CC(=O)O)C(=O)O)O[Si](C)(C)C2102.7Semi standard non polar33892256
Leucyl-Aspartate,2TMS,isomer #4CC(C)CC(N)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2084.1Semi standard non polar33892256
Leucyl-Aspartate,2TMS,isomer #5CC(C)CC(N[Si](C)(C)C)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)O2152.8Semi standard non polar33892256
Leucyl-Aspartate,2TMS,isomer #6CC(C)CC(N[Si](C)(C)C)C(O)=NC(CC(=O)O)C(=O)O[Si](C)(C)C2158.6Semi standard non polar33892256
Leucyl-Aspartate,2TMS,isomer #7CC(C)CC(C(O)=NC(CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2305.1Semi standard non polar33892256
Leucyl-Aspartate,3TMS,isomer #1CC(C)CC(N)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2034.5Semi standard non polar33892256
Leucyl-Aspartate,3TMS,isomer #2CC(C)CC(N[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C2074.2Semi standard non polar33892256
Leucyl-Aspartate,3TMS,isomer #3CC(C)CC(N[Si](C)(C)C)C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2080.1Semi standard non polar33892256
Leucyl-Aspartate,3TMS,isomer #4CC(C)CC(C(=NC(CC(=O)O)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2299.2Semi standard non polar33892256
Leucyl-Aspartate,3TMS,isomer #5CC(C)CC(N[Si](C)(C)C)C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2134.9Semi standard non polar33892256
Leucyl-Aspartate,3TMS,isomer #6CC(C)CC(C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2315.5Semi standard non polar33892256
Leucyl-Aspartate,3TMS,isomer #7CC(C)CC(C(O)=NC(CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2337.7Semi standard non polar33892256
Leucyl-Aspartate,4TMS,isomer #1CC(C)CC(N[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2078.8Semi standard non polar33892256
Leucyl-Aspartate,4TMS,isomer #1CC(C)CC(N[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2114.3Standard non polar33892256
Leucyl-Aspartate,4TMS,isomer #2CC(C)CC(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2258.9Semi standard non polar33892256
Leucyl-Aspartate,4TMS,isomer #2CC(C)CC(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2201.7Standard non polar33892256
Leucyl-Aspartate,4TMS,isomer #3CC(C)CC(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2275.4Semi standard non polar33892256
Leucyl-Aspartate,4TMS,isomer #3CC(C)CC(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2192.5Standard non polar33892256
Leucyl-Aspartate,4TMS,isomer #4CC(C)CC(C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2309.2Semi standard non polar33892256
Leucyl-Aspartate,4TMS,isomer #4CC(C)CC(C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2230.0Standard non polar33892256
Leucyl-Aspartate,5TMS,isomer #1CC(C)CC(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2263.3Semi standard non polar33892256
Leucyl-Aspartate,5TMS,isomer #1CC(C)CC(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2256.1Standard non polar33892256
Leucyl-Aspartate,1TBDMS,isomer #1CC(C)CC(N)C(=NC(CC(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C2287.4Semi standard non polar33892256
Leucyl-Aspartate,1TBDMS,isomer #2CC(C)CC(N)C(O)=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2315.3Semi standard non polar33892256
Leucyl-Aspartate,1TBDMS,isomer #3CC(C)CC(N)C(O)=NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2307.4Semi standard non polar33892256
Leucyl-Aspartate,1TBDMS,isomer #4CC(C)CC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC(=O)O)C(=O)O2319.6Semi standard non polar33892256
Leucyl-Aspartate,2TBDMS,isomer #1CC(C)CC(N)C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2486.9Semi standard non polar33892256
Leucyl-Aspartate,2TBDMS,isomer #2CC(C)CC(N)C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2494.8Semi standard non polar33892256
Leucyl-Aspartate,2TBDMS,isomer #3CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C2515.3Semi standard non polar33892256
Leucyl-Aspartate,2TBDMS,isomer #4CC(C)CC(N)C(O)=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2511.2Semi standard non polar33892256
Leucyl-Aspartate,2TBDMS,isomer #5CC(C)CC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2549.1Semi standard non polar33892256
Leucyl-Aspartate,2TBDMS,isomer #6CC(C)CC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2565.0Semi standard non polar33892256
Leucyl-Aspartate,2TBDMS,isomer #7CC(C)CC(C(O)=NC(CC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2651.2Semi standard non polar33892256
Leucyl-Aspartate,3TBDMS,isomer #1CC(C)CC(N)C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2657.9Semi standard non polar33892256
Leucyl-Aspartate,3TBDMS,isomer #2CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2709.3Semi standard non polar33892256
Leucyl-Aspartate,3TBDMS,isomer #3CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2725.8Semi standard non polar33892256
Leucyl-Aspartate,3TBDMS,isomer #4CC(C)CC(C(=NC(CC(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2907.1Semi standard non polar33892256
Leucyl-Aspartate,3TBDMS,isomer #5CC(C)CC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2749.0Semi standard non polar33892256
Leucyl-Aspartate,3TBDMS,isomer #6CC(C)CC(C(O)=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2891.1Semi standard non polar33892256
Leucyl-Aspartate,3TBDMS,isomer #7CC(C)CC(C(O)=NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2898.5Semi standard non polar33892256
Leucyl-Aspartate,4TBDMS,isomer #1CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2866.2Semi standard non polar33892256
Leucyl-Aspartate,4TBDMS,isomer #1CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2774.3Standard non polar33892256
Leucyl-Aspartate,4TBDMS,isomer #2CC(C)CC(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3109.6Semi standard non polar33892256
Leucyl-Aspartate,4TBDMS,isomer #2CC(C)CC(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2842.7Standard non polar33892256
Leucyl-Aspartate,4TBDMS,isomer #3CC(C)CC(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3110.4Semi standard non polar33892256
Leucyl-Aspartate,4TBDMS,isomer #3CC(C)CC(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2849.0Standard non polar33892256
Leucyl-Aspartate,4TBDMS,isomer #4CC(C)CC(C(O)=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3099.7Semi standard non polar33892256
Leucyl-Aspartate,4TBDMS,isomer #4CC(C)CC(C(O)=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2935.8Standard non polar33892256
Leucyl-Aspartate,5TBDMS,isomer #1CC(C)CC(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3330.7Semi standard non polar33892256
Leucyl-Aspartate,5TBDMS,isomer #1CC(C)CC(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3063.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Leucyl-Aspartate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gw3-9430000000-0457ae099d0befb972dd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leucyl-Aspartate GC-MS (2 TMS) - 70eV, Positivesplash10-007c-9825000000-d6d4498be8377aeecc8a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leucyl-Aspartate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leucyl-Aspartate 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 - Leucyl-Aspartate 10V, Positive-QTOFsplash10-01t9-2290000000-56ebe3ff2c2c4e729eb32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Aspartate 20V, Positive-QTOFsplash10-00kr-9310000000-87c04ada5a890c76f3082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Aspartate 40V, Positive-QTOFsplash10-0ap0-9000000000-890f63eb04724a13983f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Aspartate 10V, Negative-QTOFsplash10-0f6t-0190000000-d9e7cd50959623b3cb7e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Aspartate 20V, Negative-QTOFsplash10-0gz9-2960000000-8241fcf68ed9bd067f5d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Aspartate 40V, Negative-QTOFsplash10-03ei-9800000000-dab77b0e1235fc47a53d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Aspartate 10V, Positive-QTOFsplash10-0002-2490000000-19e305d7a3a3f37f299b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Aspartate 20V, Positive-QTOFsplash10-000i-9200000000-0fb8e1a793fa8f4b19e12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Aspartate 40V, Positive-QTOFsplash10-000f-9000000000-a990a779f848a6abef402021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Aspartate 10V, Negative-QTOFsplash10-005a-0690000000-b7008ad80e8933c74dcf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Aspartate 20V, Negative-QTOFsplash10-001r-5900000000-7c39709a1361316bba9b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Aspartate 40V, Negative-QTOFsplash10-052f-9100000000-21cf0f36aef4c8439f032021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098210
KNApSAcK IDNot Available
Chemspider ID2575946
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3328705
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 ReferencesNot Available