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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:03:49 UTC
Update Date2021-09-14 15:45:33 UTC
HMDB IDHMDB0029136
Secondary Accession Numbers
  • HMDB29136
Metabolite Identification
Common NameValylserine
DescriptionValylserine is a dipeptide composed of valine and serine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Structure
Data?1582753380
Synonyms
ValueSource
L-Val-L-serChEBI
VSChEBI
L-Valyl-L-serineHMDB
N-L-Valyl-L-serineHMDB
N-ValylserineHMDB
V-S DipeptideHMDB
VS DipeptideHMDB
Val-serHMDB
Valine serine dipeptideHMDB
Valine-serine dipeptideHMDB
Valyl-serineHMDB
ValylserineHMDB
Chemical FormulaC8H16N2O4
Average Molecular Weight204.226
Monoisotopic Molecular Weight204.111007003
IUPAC Name(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxypropanoic acid
Traditional Name(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxypropanoic acid
CAS Registry Number13588-94-8
SMILES
CC(C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O
InChI Identifier
InChI=1S/C8H16N2O4/c1-4(2)6(9)7(12)10-5(3-11)8(13)14/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1
InChI KeySTTYIMSDIYISRG-WDSKDSINSA-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
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Valine or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Serine or derivatives
  • Alpha-amino acid or derivatives
  • Beta-hydroxy acid
  • Fatty acyl
  • Fatty amide
  • Hydroxy acid
  • N-acyl-amine
  • Amino acid
  • Carboxylic acid salt
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Primary aliphatic amine
  • Primary alcohol
  • Primary amine
  • Organic zwitterion
  • Organic salt
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-3.54Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility74.6 g/LALOGPS
logP-2.8ALOGPS
logP-3.5ChemAxon
logS-0.44ALOGPS
pKa (Strongest Acidic)3.66ChemAxon
pKa (Strongest Basic)8.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity48.33 m³·mol⁻¹ChemAxon
Polarizability20.47 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
DeepCCS[M+H]+147.80430932474
DeepCCS[M-H]-145.40830932474
DeepCCS[M-2H]-178.530932474
DeepCCS[M+Na]+153.78630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ValylserineCC(C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O2823.0Standard polar33892256
ValylserineCC(C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O1709.0Standard non polar33892256
ValylserineCC(C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O1830.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Valylserine,1TMS,isomer #1CC(C)[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O1798.2Semi standard non polar33892256
Valylserine,1TMS,isomer #2CC(C)[C@H](N)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C1795.7Semi standard non polar33892256
Valylserine,1TMS,isomer #3CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O1824.5Semi standard non polar33892256
Valylserine,1TMS,isomer #4CC(C)[C@H](N)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C1773.1Semi standard non polar33892256
Valylserine,2TMS,isomer #1CC(C)[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1816.5Semi standard non polar33892256
Valylserine,2TMS,isomer #2CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O1864.2Semi standard non polar33892256
Valylserine,2TMS,isomer #3CC(C)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C1822.7Semi standard non polar33892256
Valylserine,2TMS,isomer #4CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C1873.9Semi standard non polar33892256
Valylserine,2TMS,isomer #5CC(C)[C@H](N)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C1781.3Semi standard non polar33892256
Valylserine,2TMS,isomer #6CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1987.4Semi standard non polar33892256
Valylserine,2TMS,isomer #7CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C1840.6Semi standard non polar33892256
Valylserine,3TMS,isomer #1CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1898.9Semi standard non polar33892256
Valylserine,3TMS,isomer #1CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1883.1Standard non polar33892256
Valylserine,3TMS,isomer #2CC(C)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1849.2Semi standard non polar33892256
Valylserine,3TMS,isomer #2CC(C)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1938.5Standard non polar33892256
Valylserine,3TMS,isomer #3CC(C)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2014.5Semi standard non polar33892256
Valylserine,3TMS,isomer #3CC(C)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1954.2Standard non polar33892256
Valylserine,3TMS,isomer #4CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C1888.0Semi standard non polar33892256
Valylserine,3TMS,isomer #4CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C1909.4Standard non polar33892256
Valylserine,3TMS,isomer #5CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2002.3Semi standard non polar33892256
Valylserine,3TMS,isomer #5CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1930.5Standard non polar33892256
Valylserine,3TMS,isomer #6CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C1848.9Semi standard non polar33892256
Valylserine,3TMS,isomer #6CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C1885.1Standard non polar33892256
Valylserine,3TMS,isomer #7CC(C)[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1970.5Semi standard non polar33892256
Valylserine,3TMS,isomer #7CC(C)[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1982.4Standard non polar33892256
Valylserine,4TMS,isomer #1CC(C)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2008.8Semi standard non polar33892256
Valylserine,4TMS,isomer #1CC(C)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2020.0Standard non polar33892256
Valylserine,4TMS,isomer #2CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1901.6Semi standard non polar33892256
Valylserine,4TMS,isomer #2CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1948.4Standard non polar33892256
Valylserine,4TMS,isomer #3CC(C)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2047.6Semi standard non polar33892256
Valylserine,4TMS,isomer #3CC(C)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2058.2Standard non polar33892256
Valylserine,4TMS,isomer #4CC(C)[C@@H](C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2017.3Semi standard non polar33892256
Valylserine,4TMS,isomer #4CC(C)[C@@H](C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2044.5Standard non polar33892256
Valylserine,5TMS,isomer #1CC(C)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2106.7Semi standard non polar33892256
Valylserine,5TMS,isomer #1CC(C)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2111.5Standard non polar33892256
Valylserine,1TBDMS,isomer #1CC(C)[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O2040.4Semi standard non polar33892256
Valylserine,1TBDMS,isomer #2CC(C)[C@H](N)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C2048.6Semi standard non polar33892256
Valylserine,1TBDMS,isomer #3CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O2067.0Semi standard non polar33892256
Valylserine,1TBDMS,isomer #4CC(C)[C@H](N)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C2014.4Semi standard non polar33892256
Valylserine,2TBDMS,isomer #1CC(C)[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2258.1Semi standard non polar33892256
Valylserine,2TBDMS,isomer #2CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O2299.7Semi standard non polar33892256
Valylserine,2TBDMS,isomer #3CC(C)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2286.8Semi standard non polar33892256
Valylserine,2TBDMS,isomer #4CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C2309.1Semi standard non polar33892256
Valylserine,2TBDMS,isomer #5CC(C)[C@H](N)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2240.8Semi standard non polar33892256
Valylserine,2TBDMS,isomer #6CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2455.7Semi standard non polar33892256
Valylserine,2TBDMS,isomer #7CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C2301.8Semi standard non polar33892256
Valylserine,3TBDMS,isomer #1CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2517.9Semi standard non polar33892256
Valylserine,3TBDMS,isomer #1CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2458.3Standard non polar33892256
Valylserine,3TBDMS,isomer #2CC(C)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2489.0Semi standard non polar33892256
Valylserine,3TBDMS,isomer #2CC(C)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2532.8Standard non polar33892256
Valylserine,3TBDMS,isomer #3CC(C)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2695.2Semi standard non polar33892256
Valylserine,3TBDMS,isomer #3CC(C)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2498.4Standard non polar33892256
Valylserine,3TBDMS,isomer #4CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2551.9Semi standard non polar33892256
Valylserine,3TBDMS,isomer #4CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2461.4Standard non polar33892256
Valylserine,3TBDMS,isomer #5CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2686.3Semi standard non polar33892256
Valylserine,3TBDMS,isomer #5CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2485.6Standard non polar33892256
Valylserine,3TBDMS,isomer #6CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2524.3Semi standard non polar33892256
Valylserine,3TBDMS,isomer #6CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2464.9Standard non polar33892256
Valylserine,3TBDMS,isomer #7CC(C)[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2657.1Semi standard non polar33892256
Valylserine,3TBDMS,isomer #7CC(C)[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2526.6Standard non polar33892256
Valylserine,4TBDMS,isomer #1CC(C)[C@@H](C(=O)N[C@@H](CO[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)C2901.5Semi standard non polar33892256
Valylserine,4TBDMS,isomer #1CC(C)[C@@H](C(=O)N[C@@H](CO[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)C2718.7Standard non polar33892256
Valylserine,4TBDMS,isomer #2CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2752.7Semi standard non polar33892256
Valylserine,4TBDMS,isomer #2CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2683.0Standard non polar33892256
Valylserine,4TBDMS,isomer #3CC(C)[C@@H](C(=O)N([C@@H](CO[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)C2900.6Semi standard non polar33892256
Valylserine,4TBDMS,isomer #3CC(C)[C@@H](C(=O)N([C@@H](CO[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)C2746.6Standard non polar33892256
Valylserine,4TBDMS,isomer #4CC(C)[C@@H](C(=O)N([C@@H](CO)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)C2871.4Semi standard non polar33892256
Valylserine,4TBDMS,isomer #4CC(C)[C@@H](C(=O)N([C@@H](CO)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)C2758.0Standard non polar33892256
Valylserine,5TBDMS,isomer #1CC(C)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)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)C3143.2Semi standard non polar33892256
Valylserine,5TBDMS,isomer #1CC(C)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)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)C2984.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Valylserine 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 - Valylserine 10V, Positive-QTOFsplash10-0a4i-7940000000-57e538f083f8e9a5f3512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valylserine 20V, Positive-QTOFsplash10-05fr-9100000000-d3a4bdeead73e9c2f5ba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valylserine 40V, Positive-QTOFsplash10-0ab9-9000000000-0f404229a2b1d7772eb12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valylserine 10V, Negative-QTOFsplash10-0f79-3960000000-d9af4f26c49cbc582f132021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valylserine 20V, Negative-QTOFsplash10-00di-9400000000-e5910b3067aac254d4452021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valylserine 40V, Negative-QTOFsplash10-0006-9000000000-2362dc677d80c33cc7aa2021-09-23Wishart 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 Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  2. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112137
KNApSAcK IDNot Available
Chemspider ID5360764
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6992639
PDB IDNot Available
ChEBI ID75021
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