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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:03:30 UTC
Update Date2021-09-14 15:45:45 UTC
HMDB IDHMDB0029052
Secondary Accession Numbers
  • HMDB0094706
  • HMDB29052
  • HMDB94706
Metabolite Identification
Common NameSerylvaline
DescriptionSerylvaline, also known as SV or L-ser-L-val, 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. Serylvaline 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 serylvaline a potential biomarker for the consumption of these foods. Serylvaline is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Serylvaline.
Structure
Data?1582753370
Synonyms
ValueSource
L-Ser-L-valChEBI
Serinyl-valineChEBI
SVChEBI
L-Seryl-L-valineHMDB
N-L-Seryl-L-valineHMDB
N-SerylvalineHMDB
S-V DipeptideHMDB
SV DipeptideHMDB
Ser-valHMDB
Serine valine dipeptideHMDB
Serine-valine dipeptideHMDB
SerinylvalineHMDB
Seryl-valineHMDB
SerylvalineChEBI
Chemical FormulaC8H16N2O4
Average Molecular Weight204.226
Monoisotopic Molecular Weight204.111007003
IUPAC Name(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylbutanoic acid
Traditional Name(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylbutanoic acid
CAS Registry Number51782-06-0
SMILES
CC(C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O
InChI Identifier
InChI=1S/C8H16N2O4/c1-4(2)6(8(13)14)10-7(12)5(9)3-11/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1
InChI KeyILVGMCVCQBJPSH-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 or derivatives
  • N-acyl-alpha-amino acid
  • Valine or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Serine or derivatives
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • Hydroxy fatty acid
  • Methyl-branched fatty acid
  • Fatty acid
  • Fatty acyl
  • Carboxylic acid salt
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Primary alcohol
  • Primary aliphatic amine
  • 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
Disposition

Biological location

Source

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 Solubility78 g/LALOGPS
logP-2.8ALOGPS
logP-3.5ChemAxon
logS-0.42ALOGPS
pKa (Strongest Acidic)3.69ChemAxon
pKa (Strongest Basic)7.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity48.33 m³·mol⁻¹ChemAxon
Polarizability20.43 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]+146.97430932474
DeepCCS[M-H]-144.57930932474
DeepCCS[M-2H]-177.66330932474
DeepCCS[M+Na]+152.98430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SerylvalineCC(C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O2821.1Standard polar33892256
SerylvalineCC(C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O1723.2Standard non polar33892256
SerylvalineCC(C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O1877.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Serylvaline,1TMS,isomer #1CC(C)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C)C(=O)O1784.3Semi standard non polar33892256
Serylvaline,1TMS,isomer #2CC(C)[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C1798.5Semi standard non polar33892256
Serylvaline,1TMS,isomer #3CC(C)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C)C(=O)O1831.5Semi standard non polar33892256
Serylvaline,1TMS,isomer #4CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C1753.1Semi standard non polar33892256
Serylvaline,2TMS,isomer #1CC(C)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1828.8Semi standard non polar33892256
Serylvaline,2TMS,isomer #2CC(C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O1859.2Semi standard non polar33892256
Serylvaline,2TMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C1783.8Semi standard non polar33892256
Serylvaline,2TMS,isomer #4CC(C)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C)C(=O)O[Si](C)(C)C1875.6Semi standard non polar33892256
Serylvaline,2TMS,isomer #5CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C1773.2Semi standard non polar33892256
Serylvaline,2TMS,isomer #6CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C1834.8Semi standard non polar33892256
Serylvaline,2TMS,isomer #7CC(C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1990.4Semi standard non polar33892256
Serylvaline,3TMS,isomer #1CC(C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C1896.5Semi standard non polar33892256
Serylvaline,3TMS,isomer #1CC(C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C1886.8Standard non polar33892256
Serylvaline,3TMS,isomer #2CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C1830.9Semi standard non polar33892256
Serylvaline,3TMS,isomer #2CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C1884.3Standard non polar33892256
Serylvaline,3TMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C1857.1Semi standard non polar33892256
Serylvaline,3TMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C1921.6Standard non polar33892256
Serylvaline,3TMS,isomer #4CC(C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2024.5Semi standard non polar33892256
Serylvaline,3TMS,isomer #4CC(C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1951.9Standard non polar33892256
Serylvaline,3TMS,isomer #5CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C1851.1Semi standard non polar33892256
Serylvaline,3TMS,isomer #5CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C1881.6Standard non polar33892256
Serylvaline,3TMS,isomer #6CC(C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1994.7Semi standard non polar33892256
Serylvaline,3TMS,isomer #6CC(C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1931.0Standard non polar33892256
Serylvaline,3TMS,isomer #7CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1955.9Semi standard non polar33892256
Serylvaline,3TMS,isomer #7CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1965.5Standard non polar33892256
Serylvaline,4TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C1908.3Semi standard non polar33892256
Serylvaline,4TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C1973.0Standard non polar33892256
Serylvaline,4TMS,isomer #2CC(C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2011.1Semi standard non polar33892256
Serylvaline,4TMS,isomer #2CC(C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2008.5Standard non polar33892256
Serylvaline,4TMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2012.0Semi standard non polar33892256
Serylvaline,4TMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2045.2Standard non polar33892256
Serylvaline,4TMS,isomer #4CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2001.9Semi standard non polar33892256
Serylvaline,4TMS,isomer #4CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2034.5Standard non polar33892256
Serylvaline,5TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2082.2Semi standard non polar33892256
Serylvaline,5TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2105.3Standard non polar33892256
Serylvaline,1TBDMS,isomer #1CC(C)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)C(=O)O2036.9Semi standard non polar33892256
Serylvaline,1TBDMS,isomer #2CC(C)[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C(C)(C)C2041.3Semi standard non polar33892256
Serylvaline,1TBDMS,isomer #3CC(C)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)C(=O)O2076.6Semi standard non polar33892256
Serylvaline,1TBDMS,isomer #4CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C2000.6Semi standard non polar33892256
Serylvaline,2TBDMS,isomer #1CC(C)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2263.6Semi standard non polar33892256
Serylvaline,2TBDMS,isomer #2CC(C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O2291.3Semi standard non polar33892256
Serylvaline,2TBDMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2246.8Semi standard non polar33892256
Serylvaline,2TBDMS,isomer #4CC(C)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2308.1Semi standard non polar33892256
Serylvaline,2TBDMS,isomer #5CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C2240.2Semi standard non polar33892256
Serylvaline,2TBDMS,isomer #6CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2300.7Semi standard non polar33892256
Serylvaline,2TBDMS,isomer #7CC(C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2423.3Semi standard non polar33892256
Serylvaline,3TBDMS,isomer #1CC(C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2516.4Semi standard non polar33892256
Serylvaline,3TBDMS,isomer #1CC(C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2451.2Standard non polar33892256
Serylvaline,3TBDMS,isomer #2CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2477.7Semi standard non polar33892256
Serylvaline,3TBDMS,isomer #2CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2447.9Standard non polar33892256
Serylvaline,3TBDMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2535.7Semi standard non polar33892256
Serylvaline,3TBDMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2466.1Standard non polar33892256
Serylvaline,3TBDMS,isomer #4CC(C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2673.7Semi standard non polar33892256
Serylvaline,3TBDMS,isomer #4CC(C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2501.1Standard non polar33892256
Serylvaline,3TBDMS,isomer #5CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2535.6Semi standard non polar33892256
Serylvaline,3TBDMS,isomer #5CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2447.0Standard non polar33892256
Serylvaline,3TBDMS,isomer #6CC(C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2660.3Semi standard non polar33892256
Serylvaline,3TBDMS,isomer #6CC(C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2488.8Standard non polar33892256
Serylvaline,3TBDMS,isomer #7CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2650.1Semi standard non polar33892256
Serylvaline,3TBDMS,isomer #7CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2510.5Standard non polar33892256
Serylvaline,4TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2741.9Semi standard non polar33892256
Serylvaline,4TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2684.4Standard non polar33892256
Serylvaline,4TBDMS,isomer #2CC(C)[C@H](NC(=O)[C@H](CO[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)C2894.6Semi standard non polar33892256
Serylvaline,4TBDMS,isomer #2CC(C)[C@H](NC(=O)[C@H](CO[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)C2714.6Standard non polar33892256
Serylvaline,4TBDMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[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)C2888.4Semi standard non polar33892256
Serylvaline,4TBDMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[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)C2737.6Standard non polar33892256
Serylvaline,4TBDMS,isomer #4CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2867.9Semi standard non polar33892256
Serylvaline,4TBDMS,isomer #4CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2739.6Standard non polar33892256
Serylvaline,5TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[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)C3139.6Semi standard non polar33892256
Serylvaline,5TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[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)C2969.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Serylvaline GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9200000000-e71682f77f049357aa302017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Serylvaline GC-MS (3 TMS) - 70eV, Positivesplash10-001i-2911100000-8b9539ec743754323b142017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Serylvaline 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 - Serylvaline 10V, Negative-QTOFsplash10-0zmr-0940000000-07f651d28e23318ccb2b2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylvaline 20V, Negative-QTOFsplash10-0avr-3910000000-4fc80f694029d3966e702017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylvaline 40V, Negative-QTOFsplash10-096u-9200000000-67d3d2c53c716b96280a2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylvaline 10V, Positive-QTOFsplash10-0909-5920000000-324afc60386235cc35782017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylvaline 20V, Positive-QTOFsplash10-044l-9400000000-ce898e9e2efa44a12a792017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylvaline 40V, Positive-QTOFsplash10-00dl-9100000000-28ab73e01ca6851f79a02017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylvaline 10V, Positive-QTOFsplash10-0ap0-6960000000-184f261932c6c13d0c182021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylvaline 20V, Positive-QTOFsplash10-03di-9300000000-7cfe71b1018408fcad7d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylvaline 40V, Positive-QTOFsplash10-0bt9-9000000000-894952fba8c77eb1036a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylvaline 10V, Negative-QTOFsplash10-0udi-3290000000-8fa5f47c2363a27b9e462021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylvaline 20V, Negative-QTOFsplash10-014i-9700000000-9c07a98029d6ef164a082021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylvaline 40V, Negative-QTOFsplash10-0a4i-9000000000-388426d7db4eae7aea962021-09-25Wishart 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 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
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. 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 ]
  3. 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 IDFDB112058
KNApSAcK IDNot Available
Chemspider ID5383115
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7020158
PDB IDNot Available
ChEBI ID74823
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. Osthoff G, Hugo A, de Wit M: The composition of serval (Felis serval) milk during mid-lactation. Comp Biochem Physiol B Biochem Mol Biol. 2007 Jun;147(2):237-41. Epub 2007 Jan 24. [PubMed:17307374 ]
  2. Horak IG, Heyne H, Donkin EF: Parasites of domestic and wild animals in South Africa. XLVIII. Ticks (Acari: Ixodidae) infesting domestic cats and wild felids in southern Africa. Onderstepoort J Vet Res. 2010 Nov 24;77(1):E1-7. doi: 10.4102/ojvr.v77i1.3. [PubMed:23327159 ]
  3. Ferroglio E, Wambwa E, Castiello M, Trisciuoglio A, Prouteau A, Pradere E, Ndungu S, De Meneghi D: Antibodies to Neospora caninum in wild animals from Kenya, East Africa. Vet Parasitol. 2003 Dec 1;118(1-2):43-9. [PubMed:14651874 ]
  4. Sassa Y, Yamamoto H, Mochizuki M, Umemura T, Horiuchi M, Ishiguro N, Miyazawa T: Successive deaths of a captive snow leopard (Uncia uncia) and a serval (Leptailurus serval) by infection with feline panleukopenia virus at Sapporo Maruyama Zoo. J Vet Med Sci. 2011 Apr;73(4):491-4. Epub 2010 Nov 24. [PubMed:21116104 ]
  5. Day LM, Jayne BC: Interspecific scaling of the morphology and posture of the limbs during the locomotion of cats (Felidae). J Exp Biol. 2007 Feb;210(Pt 4):642-54. [PubMed:17267650 ]
  6. Silva JC, Ogassawara S, Marvulo MF, Ferreira-Neto JS, Dubey JP: Toxoplasma gondii antibodies in exotic wild felids from Brazilian zoos. J Zoo Wildl Med. 2001 Sep;32(3):349-51. [PubMed:12785684 ]
  7. Livingston SE: The nutrition and natural history of the serval (Felis serval) and caracal (Caracal caracal). Vet Clin North Am Exot Anim Pract. 2009 May;12(2):327-34, x. doi: 10.1016/j.cvex.2009.01.017. [PubMed:19341958 ]
  8. Shock BC, Murphy SM, Patton LL, Shock PM, Olfenbuttel C, Beringer J, Prange S, Grove DM, Peek M, Butfiloski JW, Hughes DW, Lockhart JM, Bevins SN, VandeWoude S, Crooks KR, Nettles VF, Brown HM, Peterson DS, Yabsley MJ: Distribution and prevalence of Cytauxzoon felis in bobcats (Lynx rufus), the natural reservoir, and other wild felids in thirteen states. Vet Parasitol. 2011 Feb 10;175(3-4):325-30. doi: 10.1016/j.vetpar.2010.10.009. Epub 2010 Oct 16. [PubMed:21071149 ]
  9. Coutinho SD, Fedullo JD, Correa SH: Isolation of Malassezia spp. from cerumen of wild felids. Med Mycol. 2006 Jun;44(4):383-7. [PubMed:16772235 ]
  10. Moresco A, Larsen RS, Lassiter AJ: Evaluation of the effects of naloxone on recovery time and quality after ketamine-medetomidine-butorphanol anesthesia in servals (Leptailurus serval). J Zoo Wildl Med. 2009 Jun;40(2):289-95. [PubMed:19569475 ]
  11. Campbell BG: Prepubic urethrostomy and placement of a caudal superficial epigastric flap for treatment of a self-mutilation injury in a serval. J Am Vet Med Assoc. 2003 Mar 1;222(5):628-32, 602. [PubMed:12619844 ]
  12. Davis BW, Raudsepp T, Pearks Wilkerson AJ, Agarwala R, Schaffer AA, Houck M, Chowdhary BP, Murphy WJ: A high-resolution cat radiation hybrid and integrated FISH mapping resource for phylogenomic studies across Felidae. Genomics. 2009 Apr;93(4):299-304. doi: 10.1016/j.ygeno.2008.09.010. Epub 2008 Nov 5. [PubMed:18951970 ]
  13. Harrenstien LA, Munson L, Chassy LM, Liu IK, Kirkpatrick JF: Effects of porcine zona pellucida immunocontraceptives in zoo felids. J Zoo Wildl Med. 2004 Sep;35(3):271-9. [PubMed:15526881 ]
  14. Diogo R, Pastor F, De Paz F, Potau JM, Bello-Hellegouarch G, Ferrero EM, Fisher RE: The head and neck muscles of the serval and tiger: homologies, evolution, and proposal of a mammalian and a veterinary muscle ontology. Anat Rec (Hoboken). 2012 Dec;295(12):2157-78. doi: 10.1002/ar.22589. Epub 2012 Sep 7. [PubMed:22961868 ]
  15. Zhou Y, Deng M, Du Y, Yan S, Huang R, Weng X, Yang C, Zhang X, Zhou X: A novel cationic triazatetrabenzcorrole: selective detection of mercury(II) by nucleic acid-induced aggregation. Analyst. 2011 Mar 7;136(5):955-61. doi: 10.1039/c0an00927j. Epub 2010 Dec 15. [PubMed:21157605 ]