Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 21:02:24 UTC
Update Date2021-09-14 15:45:27 UTC
HMDB IDHMDB0028766
Secondary Accession Numbers
  • HMDB28766
Metabolite Identification
Common NameAspartyl-Valine
DescriptionAspartyl-Valine is a dipeptide composed of aspartate and valine. 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?1582753337
Synonyms
ValueSource
Asp-valHMDB
Aspartate valine dipeptideHMDB
Aspartate-valine dipeptideHMDB
AspartylvalineHMDB
D-V DipeptideHMDB
DV DipeptideHMDB
L-Aspartyl-L-valineHMDB
2-[(2-Amino-3-carboxy-1-hydroxypropylidene)amino]-3-methylbutanoateHMDB
Chemical FormulaC9H16N2O5
Average Molecular Weight232.2337
Monoisotopic Molecular Weight232.105921632
IUPAC Name2-[(2-amino-3-carboxy-1-hydroxypropylidene)amino]-3-methylbutanoic acid
Traditional Name2-[(2-amino-3-carboxy-1-hydroxypropylidene)amino]-3-methylbutanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)C(N=C(O)C(N)CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C9H16N2O5/c1-4(2)7(9(15)16)11-8(14)5(10)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)
InChI KeyCPMKYMGGYUFOHS-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
  • N-acyl-alpha-amino acid
  • Valine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • Methyl-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
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-3.24Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility12.4 g/LALOGPS
logP-3ALOGPS
logP-2.6ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.04ChemAxon
pKa (Strongest Basic)9.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.21 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity53.35 m³·mol⁻¹ChemAxon
Polarizability22.64 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]+153.87831661259
DarkChem[M-H]-147.63931661259
DeepCCS[M+H]+149.61430932474
DeepCCS[M-H]-146.82830932474
DeepCCS[M-2H]-182.45630932474
DeepCCS[M+Na]+158.15130932474
AllCCS[M+H]+151.932859911
AllCCS[M+H-H2O]+148.632859911
AllCCS[M+NH4]+154.932859911
AllCCS[M+Na]+155.832859911
AllCCS[M-H]-150.232859911
AllCCS[M+Na-2H]-151.132859911
AllCCS[M+HCOO]-152.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Aspartyl-ValineCC(C)C(N=C(O)C(N)CC(O)=O)C(O)=O3128.4Standard polar33892256
Aspartyl-ValineCC(C)C(N=C(O)C(N)CC(O)=O)C(O)=O1751.3Standard non polar33892256
Aspartyl-ValineCC(C)C(N=C(O)C(N)CC(O)=O)C(O)=O2069.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aspartyl-Valine,1TMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C)C(N)CC(=O)O)C(=O)O2000.8Semi standard non polar33892256
Aspartyl-Valine,1TMS,isomer #2CC(C)C(N=C(O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O2027.2Semi standard non polar33892256
Aspartyl-Valine,1TMS,isomer #3CC(C)C(N=C(O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C2005.9Semi standard non polar33892256
Aspartyl-Valine,1TMS,isomer #4CC(C)C(N=C(O)C(CC(=O)O)N[Si](C)(C)C)C(=O)O2073.1Semi standard non polar33892256
Aspartyl-Valine,2TMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C)C(N)CC(=O)O[Si](C)(C)C)C(=O)O1992.2Semi standard non polar33892256
Aspartyl-Valine,2TMS,isomer #2CC(C)C(N=C(O[Si](C)(C)C)C(N)CC(=O)O)C(=O)O[Si](C)(C)C1979.7Semi standard non polar33892256
Aspartyl-Valine,2TMS,isomer #3CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O)N[Si](C)(C)C)C(=O)O2045.2Semi standard non polar33892256
Aspartyl-Valine,2TMS,isomer #4CC(C)C(N=C(O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1983.7Semi standard non polar33892256
Aspartyl-Valine,2TMS,isomer #5CC(C)C(N=C(O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O2106.4Semi standard non polar33892256
Aspartyl-Valine,2TMS,isomer #6CC(C)C(N=C(O)C(CC(=O)O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2088.6Semi standard non polar33892256
Aspartyl-Valine,2TMS,isomer #7CC(C)C(N=C(O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2260.7Semi standard non polar33892256
Aspartyl-Valine,3TMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C)C(N)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1967.7Semi standard non polar33892256
Aspartyl-Valine,3TMS,isomer #2CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O2017.1Semi standard non polar33892256
Aspartyl-Valine,3TMS,isomer #3CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2019.3Semi standard non polar33892256
Aspartyl-Valine,3TMS,isomer #4CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2233.2Semi standard non polar33892256
Aspartyl-Valine,3TMS,isomer #5CC(C)C(N=C(O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2050.3Semi standard non polar33892256
Aspartyl-Valine,3TMS,isomer #6CC(C)C(N=C(O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2254.9Semi standard non polar33892256
Aspartyl-Valine,3TMS,isomer #7CC(C)C(N=C(O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2254.2Semi standard non polar33892256
Aspartyl-Valine,4TMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2015.1Semi standard non polar33892256
Aspartyl-Valine,4TMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2045.7Standard non polar33892256
Aspartyl-Valine,4TMS,isomer #2CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2208.4Semi standard non polar33892256
Aspartyl-Valine,4TMS,isomer #2CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2126.3Standard non polar33892256
Aspartyl-Valine,4TMS,isomer #3CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2206.8Semi standard non polar33892256
Aspartyl-Valine,4TMS,isomer #3CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2119.0Standard non polar33892256
Aspartyl-Valine,4TMS,isomer #4CC(C)C(N=C(O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2225.5Semi standard non polar33892256
Aspartyl-Valine,4TMS,isomer #4CC(C)C(N=C(O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2128.4Standard non polar33892256
Aspartyl-Valine,5TMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2208.4Semi standard non polar33892256
Aspartyl-Valine,5TMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2175.2Standard non polar33892256
Aspartyl-Valine,1TBDMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC(=O)O)C(=O)O2238.3Semi standard non polar33892256
Aspartyl-Valine,1TBDMS,isomer #2CC(C)C(N=C(O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2237.0Semi standard non polar33892256
Aspartyl-Valine,1TBDMS,isomer #3CC(C)C(N=C(O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2214.6Semi standard non polar33892256
Aspartyl-Valine,1TBDMS,isomer #4CC(C)C(N=C(O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O2271.5Semi standard non polar33892256
Aspartyl-Valine,2TBDMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2428.3Semi standard non polar33892256
Aspartyl-Valine,2TBDMS,isomer #2CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2414.0Semi standard non polar33892256
Aspartyl-Valine,2TBDMS,isomer #3CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O2458.4Semi standard non polar33892256
Aspartyl-Valine,2TBDMS,isomer #4CC(C)C(N=C(O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2406.6Semi standard non polar33892256
Aspartyl-Valine,2TBDMS,isomer #5CC(C)C(N=C(O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O2481.0Semi standard non polar33892256
Aspartyl-Valine,2TBDMS,isomer #6CC(C)C(N=C(O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2479.3Semi standard non polar33892256
Aspartyl-Valine,2TBDMS,isomer #7CC(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(=O)O2584.8Semi standard non polar33892256
Aspartyl-Valine,3TBDMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2574.6Semi standard non polar33892256
Aspartyl-Valine,3TBDMS,isomer #2CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O2645.2Semi standard non polar33892256
Aspartyl-Valine,3TBDMS,isomer #3CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2651.0Semi standard non polar33892256
Aspartyl-Valine,3TBDMS,isomer #4CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2828.8Semi standard non polar33892256
Aspartyl-Valine,3TBDMS,isomer #5CC(C)C(N=C(O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2655.0Semi standard non polar33892256
Aspartyl-Valine,3TBDMS,isomer #6CC(C)C(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)C(=O)O2803.0Semi standard non polar33892256
Aspartyl-Valine,3TBDMS,isomer #7CC(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(=O)O[Si](C)(C)C(C)(C)C2809.3Semi standard non polar33892256
Aspartyl-Valine,4TBDMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2806.5Semi standard non polar33892256
Aspartyl-Valine,4TBDMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2689.5Standard non polar33892256
Aspartyl-Valine,4TBDMS,isomer #2CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)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)O3038.4Semi standard non polar33892256
Aspartyl-Valine,4TBDMS,isomer #2CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)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)O2753.1Standard non polar33892256
Aspartyl-Valine,4TBDMS,isomer #3CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)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)C3032.3Semi standard non polar33892256
Aspartyl-Valine,4TBDMS,isomer #3CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)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)C2761.4Standard non polar33892256
Aspartyl-Valine,4TBDMS,isomer #4CC(C)C(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)C(=O)O[Si](C)(C)C(C)(C)C3009.7Semi standard non polar33892256
Aspartyl-Valine,4TBDMS,isomer #4CC(C)C(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)C(=O)O[Si](C)(C)C(C)(C)C2832.2Standard non polar33892256
Aspartyl-Valine,5TBDMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)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)C3270.3Semi standard non polar33892256
Aspartyl-Valine,5TBDMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)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)C2982.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Valine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9300000000-2d654158d6ff72f9e0462017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Valine GC-MS (2 TMS) - 70eV, Positivesplash10-000i-9100000000-a2e2607734ab05b3775b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Valine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Valine 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 - Aspartyl-Valine 10V, Positive-QTOFsplash10-014i-3690000000-4cecec628da30b39d2a32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Valine 20V, Positive-QTOFsplash10-00dr-9410000000-e2d44c8d37bdf455a5f22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Valine 40V, Positive-QTOFsplash10-006x-9000000000-243ca2de7d21b56900f82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Valine 10V, Negative-QTOFsplash10-001r-0690000000-77d53b6e3b3ce21d725f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Valine 20V, Negative-QTOFsplash10-02ti-1930000000-02560d417320588f2cfd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Valine 40V, Negative-QTOFsplash10-00xr-9700000000-f10353ea35567616f3db2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Valine 10V, Positive-QTOFsplash10-0159-1960000000-bf27de5721aa3216b5ae2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Valine 20V, Positive-QTOFsplash10-014i-4900000000-db113f12db51e1ea0e6f2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Valine 40V, Positive-QTOFsplash10-0600-9400000000-9768458a900afa5c7fe82021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Valine 10V, Negative-QTOFsplash10-03e9-0590000000-c9d16ea9c2d6f92a89c32021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Valine 20V, Negative-QTOFsplash10-044i-3900000000-dc3363d0d720e07b96cd2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Valine 40V, Negative-QTOFsplash10-0596-9300000000-d510a190470912720a092021-10-11Wishart 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 IDFDB098194
KNApSAcK IDNot Available
Chemspider ID4171248
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4991131
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. Folefoc AT, Fromme BJ, Katz AA, Flanagan CA: South African mutations of the CCR5 coreceptor for HIV modify interaction with chemokines and HIV Envelope protein. J Acquir Immune Defic Syndr. 2010 Aug;54(4):352-9. doi: 10.1097/QAI.0b013e3181e0c7b2. [PubMed:20442662 ]