Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 21:02:20 UTC
Update Date2021-09-14 15:29:57 UTC
HMDB IDHMDB0028749
Secondary Accession Numbers
  • HMDB28749
Metabolite Identification
Common NameAspartyl-Aspartate
DescriptionAspartyl-Aspartate is a dipeptied compoosed of two aspartate residues. 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?1582753335
Synonyms
ValueSource
Aspartyl-aspartic acidGenerator
Asp-aspHMDB
Aspartate aspartate dipeptideHMDB
Aspartate-aspartate dipeptideHMDB
AspartylaspartateHMDB
D-D DipeptideHMDB
DD DipeptideHMDB
L-Aspartyl-L-aspartateHMDB
2-[(2-Amino-3-carboxy-1-hydroxypropylidene)amino]butanedioateHMDB
Chemical FormulaC8H12N2O7
Average Molecular Weight248.1901
Monoisotopic Molecular Weight248.064450748
IUPAC Name2-(2-amino-3-carboxypropanamido)butanedioic acid
Traditional Name2-(2-amino-3-carboxypropanamido)butanedioic acid
CAS Registry NumberNot Available
SMILES
NC(CC(O)=O)C(=O)NC(CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C8H12N2O7/c9-3(1-5(11)12)7(15)10-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H,10,15)(H,11,12)(H,13,14)(H,16,17)
InChI KeyFRYULLIZUDQONW-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
  • Aspartic acid or derivatives
  • Acyl-homoserine
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Tricarboxylic acid or derivatives
  • Fatty amide
  • Fatty acyl
  • N-acyl-amine
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Organooxygen compound
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen 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-4.91Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility10.1 g/LALOGPS
logP-3.3ALOGPS
logP-4.9ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2.79ChemAxon
pKa (Strongest Basic)8.53ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area167.02 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.87 m³·mol⁻¹ChemAxon
Polarizability21.48 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]+156.64731661259
DarkChem[M-H]-151.27131661259
DeepCCS[M+H]+147.84330932474
DeepCCS[M-H]-145.48530932474
DeepCCS[M-2H]-179.05430932474
DeepCCS[M+Na]+154.22630932474
AllCCS[M+H]+152.832859911
AllCCS[M+H-H2O]+149.632859911
AllCCS[M+NH4]+155.832859911
AllCCS[M+Na]+156.632859911
AllCCS[M-H]-149.532859911
AllCCS[M+Na-2H]-149.932859911
AllCCS[M+HCOO]-150.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Aspartyl-AspartateNC(CC(O)=O)C(=O)NC(CC(O)=O)C(O)=O3348.6Standard polar33892256
Aspartyl-AspartateNC(CC(O)=O)C(=O)NC(CC(O)=O)C(O)=O1793.6Standard non polar33892256
Aspartyl-AspartateNC(CC(O)=O)C(=O)NC(CC(O)=O)C(O)=O2429.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aspartyl-Aspartate,1TMS,isomer #1C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)O2213.1Semi standard non polar33892256
Aspartyl-Aspartate,1TMS,isomer #2C[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O2215.0Semi standard non polar33892256
Aspartyl-Aspartate,1TMS,isomer #3C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O2217.9Semi standard non polar33892256
Aspartyl-Aspartate,1TMS,isomer #4C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O2259.8Semi standard non polar33892256
Aspartyl-Aspartate,1TMS,isomer #5C[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC(=O)O)C(=O)O2289.1Semi standard non polar33892256
Aspartyl-Aspartate,2TMS,isomer #1C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O2252.9Semi standard non polar33892256
Aspartyl-Aspartate,2TMS,isomer #10C[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)[Si](C)(C)C2409.8Semi standard non polar33892256
Aspartyl-Aspartate,2TMS,isomer #11C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C2351.3Semi standard non polar33892256
Aspartyl-Aspartate,2TMS,isomer #2C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C2250.1Semi standard non polar33892256
Aspartyl-Aspartate,2TMS,isomer #3C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC(=O)O)C(=O)O2268.1Semi standard non polar33892256
Aspartyl-Aspartate,2TMS,isomer #4C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C2286.0Semi standard non polar33892256
Aspartyl-Aspartate,2TMS,isomer #5C[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C2231.5Semi standard non polar33892256
Aspartyl-Aspartate,2TMS,isomer #6C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O2287.7Semi standard non polar33892256
Aspartyl-Aspartate,2TMS,isomer #7C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C2292.3Semi standard non polar33892256
Aspartyl-Aspartate,2TMS,isomer #8C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C2291.8Semi standard non polar33892256
Aspartyl-Aspartate,2TMS,isomer #9C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C2298.5Semi standard non polar33892256
Aspartyl-Aspartate,3TMS,isomer #1C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2258.1Semi standard non polar33892256
Aspartyl-Aspartate,3TMS,isomer #10C[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2448.1Semi standard non polar33892256
Aspartyl-Aspartate,3TMS,isomer #11C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2341.0Semi standard non polar33892256
Aspartyl-Aspartate,3TMS,isomer #12C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2455.1Semi standard non polar33892256
Aspartyl-Aspartate,3TMS,isomer #13C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2347.4Semi standard non polar33892256
Aspartyl-Aspartate,3TMS,isomer #14C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC(=O)O)C(=O)O2506.3Semi standard non polar33892256
Aspartyl-Aspartate,3TMS,isomer #2C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O2293.7Semi standard non polar33892256
Aspartyl-Aspartate,3TMS,isomer #3C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2268.9Semi standard non polar33892256
Aspartyl-Aspartate,3TMS,isomer #4C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C2295.4Semi standard non polar33892256
Aspartyl-Aspartate,3TMS,isomer #5C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2269.8Semi standard non polar33892256
Aspartyl-Aspartate,3TMS,isomer #6C[Si](C)(C)OC(=O)CC(C(=O)NC(CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2447.3Semi standard non polar33892256
Aspartyl-Aspartate,3TMS,isomer #7C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C2338.2Semi standard non polar33892256
Aspartyl-Aspartate,3TMS,isomer #8C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2288.3Semi standard non polar33892256
Aspartyl-Aspartate,3TMS,isomer #9C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C2267.4Semi standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #1C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2281.8Semi standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #1C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2314.3Standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #10C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2495.1Semi standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #10C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2474.7Standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #11C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2511.7Semi standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #11C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2453.9Standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #2C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2264.6Semi standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #2C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2307.0Standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #3C[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2469.4Semi standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #3C[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2426.4Standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #4C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2300.4Semi standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #4C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2388.0Standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #5C[Si](C)(C)OC(=O)CC(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2473.4Semi standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #5C[Si](C)(C)OC(=O)CC(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2405.0Standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #6C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2308.0Semi standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #6C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2362.9Standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #7C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2494.0Semi standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #7C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2475.4Standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #8C[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2462.2Semi standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #8C[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2411.0Standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #9C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2307.6Semi standard non polar33892256
Aspartyl-Aspartate,4TMS,isomer #9C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2366.7Standard non polar33892256
Aspartyl-Aspartate,5TMS,isomer #1C[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2404.9Semi standard non polar33892256
Aspartyl-Aspartate,5TMS,isomer #1C[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2430.2Standard non polar33892256
Aspartyl-Aspartate,5TMS,isomer #2C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2293.4Semi standard non polar33892256
Aspartyl-Aspartate,5TMS,isomer #2C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2391.3Standard non polar33892256
Aspartyl-Aspartate,5TMS,isomer #3C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2463.6Semi standard non polar33892256
Aspartyl-Aspartate,5TMS,isomer #3C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2498.5Standard non polar33892256
Aspartyl-Aspartate,5TMS,isomer #4C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2472.8Semi standard non polar33892256
Aspartyl-Aspartate,5TMS,isomer #4C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2476.8Standard non polar33892256
Aspartyl-Aspartate,5TMS,isomer #5C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2471.7Semi standard non polar33892256
Aspartyl-Aspartate,5TMS,isomer #5C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2477.6Standard non polar33892256
Aspartyl-Aspartate,6TMS,isomer #1C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2481.6Semi standard non polar33892256
Aspartyl-Aspartate,6TMS,isomer #1C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2510.1Standard non polar33892256
Aspartyl-Aspartate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)O2472.3Semi standard non polar33892256
Aspartyl-Aspartate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O2479.2Semi standard non polar33892256
Aspartyl-Aspartate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O2469.9Semi standard non polar33892256
Aspartyl-Aspartate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O2487.7Semi standard non polar33892256
Aspartyl-Aspartate,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC(=O)O)C(=O)O2548.1Semi standard non polar33892256
Aspartyl-Aspartate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2746.7Semi standard non polar33892256
Aspartyl-Aspartate,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2836.8Semi standard non polar33892256
Aspartyl-Aspartate,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2809.9Semi standard non polar33892256
Aspartyl-Aspartate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2736.1Semi standard non polar33892256
Aspartyl-Aspartate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)O2749.0Semi standard non polar33892256
Aspartyl-Aspartate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2750.6Semi standard non polar33892256
Aspartyl-Aspartate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2724.3Semi standard non polar33892256
Aspartyl-Aspartate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2757.2Semi standard non polar33892256
Aspartyl-Aspartate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C2759.5Semi standard non polar33892256
Aspartyl-Aspartate,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2757.3Semi standard non polar33892256
Aspartyl-Aspartate,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C2746.5Semi standard non polar33892256
Aspartyl-Aspartate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2926.0Semi standard non polar33892256
Aspartyl-Aspartate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3107.8Semi standard non polar33892256
Aspartyl-Aspartate,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3009.8Semi standard non polar33892256
Aspartyl-Aspartate,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3098.2Semi standard non polar33892256
Aspartyl-Aspartate,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3003.3Semi standard non polar33892256
Aspartyl-Aspartate,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)O3120.4Semi standard non polar33892256
Aspartyl-Aspartate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2984.5Semi standard non polar33892256
Aspartyl-Aspartate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2958.7Semi standard non polar33892256
Aspartyl-Aspartate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2986.7Semi standard non polar33892256
Aspartyl-Aspartate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2948.4Semi standard non polar33892256
Aspartyl-Aspartate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3103.8Semi standard non polar33892256
Aspartyl-Aspartate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C3007.9Semi standard non polar33892256
Aspartyl-Aspartate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2976.9Semi standard non polar33892256
Aspartyl-Aspartate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C2950.6Semi standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)O[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)C3149.4Semi standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)O[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)C2992.7Standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3343.9Semi standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3077.4Standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3345.4Semi standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3066.2Standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3137.2Semi standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3010.6Standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=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)O3329.1Semi standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=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)O3076.5Standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3185.7Semi standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3029.3Standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)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)C3328.0Semi standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)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)C3054.5Standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3195.6Semi standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3019.6Standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(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)C3343.8Semi standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(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)C3080.3Standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=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)C3322.7Semi standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=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)C3044.4Standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3193.5Semi standard non polar33892256
Aspartyl-Aspartate,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3024.9Standard non polar33892256
Aspartyl-Aspartate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=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)C3517.2Semi standard non polar33892256
Aspartyl-Aspartate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=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)C3238.0Standard non polar33892256
Aspartyl-Aspartate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3354.0Semi standard non polar33892256
Aspartyl-Aspartate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3202.4Standard non polar33892256
Aspartyl-Aspartate,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC(=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)C3538.9Semi standard non polar33892256
Aspartyl-Aspartate,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC(=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)C3274.9Standard non polar33892256
Aspartyl-Aspartate,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3540.1Semi standard non polar33892256
Aspartyl-Aspartate,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3270.3Standard non polar33892256
Aspartyl-Aspartate,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3538.0Semi standard non polar33892256
Aspartyl-Aspartate,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3267.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9530000000-8b3d6e9abb9054a533482017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (3 TMS) - 70eV, Positivesplash10-00dm-9304200000-0c98463ee87f90c19f682017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_3_14) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TBDMS_3_14) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS ("Aspartyl-Aspartate,3TMS,#14" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Aspartate 10V, Positive-QTOFsplash10-01q9-1190000000-708126c773bd59786a282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Aspartate 20V, Positive-QTOFsplash10-0079-9630000000-e4cf76487f4e2395d9a52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Aspartate 40V, Positive-QTOFsplash10-0076-9000000000-6685d0cbb4ed1f1ed1cd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Aspartate 10V, Negative-QTOFsplash10-0f92-0290000000-4b5e721043b3f2465f752017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Aspartate 20V, Negative-QTOFsplash10-0kci-1950000000-12b6907d8704b2e263ec2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Aspartate 40V, Negative-QTOFsplash10-01p9-8900000000-c668a302d6ac078944922017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Aspartate 10V, Positive-QTOFsplash10-001j-0390000000-f4e5caa1f87ded661e2f2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Aspartate 20V, Positive-QTOFsplash10-014i-3900000000-539c20b1001362dec8db2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Aspartate 40V, Positive-QTOFsplash10-02g9-9300000000-2cd6166d8376329d42c32021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Aspartate 10V, Negative-QTOFsplash10-0gz1-1970000000-e60fe4dc40506ed943042021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Aspartate 20V, Negative-QTOFsplash10-000i-9500000000-d8d5ece782ae1cc3f47e2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Aspartate 40V, Negative-QTOFsplash10-000l-9200000000-aeb6f6fb388cb0ad177c2021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB111804
KNApSAcK IDNot Available
Chemspider ID295009
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound332965
PDB IDNot Available
ChEBI ID174279
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. Tamemoto H, Ishikawa SE, Kawakami M: Association of the Glu298Asp polymorphism of the eNOS Gene with ischemic heart disease in Japanese diabetic subjects. Diabetes Res Clin Pract. 2008 May;80(2):275-9. doi: 10.1016/j.diabres.2007.12.019. Epub 2008 Feb 19. [PubMed:18243394 ]
  2. Takahashi N, Sato T, Yamada T: Metabolic pathways for cytotoxic end product formation from glutamate- and aspartate-containing peptides by Porphyromonas gingivalis. J Bacteriol. 2000 Sep;182(17):4704-10. [PubMed:10940008 ]
  3. Kallay C, Varnagy K, Micera G, Sanna D, Sovago I: Copper(II) complexes of oligopeptides containing aspartyl and glutamyl residues. Potentiometric and spectroscopic studies. J Inorg Biochem. 2005 Jul;99(7):1514-25. [PubMed:15927267 ]
  4. Takahashi N, Sato T: Preferential utilization of dipeptides by Porphyromonas gingivalis. J Dent Res. 2001 May;80(5):1425-9. [PubMed:11437213 ]
  5. Kilyen M, Forgo P, Lakatos A, Dombi G, Kiss T, Kotsakis N, Salifoglou A: Interaction of Al(III) with the peptides AspAsp and AspAspAsp. J Inorg Biochem. 2003 Mar 1;94(3):207-13. [PubMed:12628700 ]
  6. Takahashi N, Sato T: Dipeptide utilization by the periodontal pathogens Porphyromonas gingivalis, Prevotella intermedia, Prevotella nigrescens and Fusobacterium nucleatum. Oral Microbiol Immunol. 2002 Feb;17(1):50-4. [PubMed:11860556 ]
  7. Choe YH, Conover CD, Wu D, Royzen M, Gervacio Y, Borowski V, Mehlig M, Greenwald RB: Anticancer drug delivery systems: multi-loaded N4-acyl poly(ethylene glycol) prodrugs of ara-C. II. Efficacy in ascites and solid tumors. J Control Release. 2002 Feb 19;79(1-3):55-70. [PubMed:11853918 ]
  8. Kim SI, Miyamoto T, Honjoh KI, Hio M, Hatano S: Molecular cloning, overproduction and characterization of the Bacillus cereus IMP dehydrogenase. Biosci Biotechnol Biochem. 2000 Jun;64(6):1210-6. [PubMed:10923792 ]