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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:03:28 UTC
Update Date2021-09-14 15:46:18 UTC
HMDB IDHMDB0029043
Secondary Accession Numbers
  • HMDB0094712
  • HMDB29043
  • HMDB94712
Metabolite Identification
Common NameSerylleucine
DescriptionSerylleucine, also known as SL or L-ser-L-leu, 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. Serylleucine 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 serylleucine a potential biomarker for the consumption of these foods. Serylleucine 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 very few articles have been published on Serylleucine.
Structure
Data?1582753369
Synonyms
ValueSource
L-Ser-L-leuChEBI
Serinyl-leucineChEBI
SLChEBI
L-Seryl-L-leucineHMDB
N-L-Seryl-L-leucineHMDB
N-SerylleucineHMDB
S-L DipeptideHMDB
SL DipeptideHMDB
Ser-leuHMDB
Serine leucine dipeptideHMDB
Serine-leucine dipeptideHMDB
SerinylleucineHMDB
Seryl-leucineHMDB
SerylleucineChEBI
Chemical FormulaC9H18N2O4
Average Molecular Weight218.253
Monoisotopic Molecular Weight218.126657068
IUPAC Name(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-methylpentanoic acid
Traditional Name(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-methylpentanoic acid
CAS Registry Number6665-16-3
SMILES
CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(O)=O
InChI Identifier
InChI=1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7-/m0/s1
InChI KeyNFDYGNFETJVMSE-BQBZGAKWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Leucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • 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

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-3.17Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility60.8 g/LALOGPS
logP10(-2.6) g/LALOGPS
logP10(-3.2) g/LChemAxon
logS10(-0.56) g/LALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)7.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity53.01 m³·mol⁻¹ChemAxon
Polarizability22.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SerylleucineCC(C)C[C@H](NC(=O)[C@@H](N)CO)C(O)=O2974.1Standard polar33892256
SerylleucineCC(C)C[C@H](NC(=O)[C@@H](N)CO)C(O)=O1812.4Standard non polar33892256
SerylleucineCC(C)C[C@H](NC(=O)[C@@H](N)CO)C(O)=O1927.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Serylleucine,1TMS,isomer #1CC(C)C[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C)C(=O)O1846.3Semi standard non polar33892256
Serylleucine,1TMS,isomer #2CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C1846.9Semi standard non polar33892256
Serylleucine,1TMS,isomer #3CC(C)C[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C)C(=O)O1894.9Semi standard non polar33892256
Serylleucine,1TMS,isomer #4CC(C)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C1848.6Semi standard non polar33892256
Serylleucine,2TMS,isomer #1CC(C)C[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1883.5Semi standard non polar33892256
Serylleucine,2TMS,isomer #2CC(C)C[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O1923.7Semi standard non polar33892256
Serylleucine,2TMS,isomer #3CC(C)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C1869.6Semi standard non polar33892256
Serylleucine,2TMS,isomer #4CC(C)C[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C)C(=O)O[Si](C)(C)C1932.9Semi standard non polar33892256
Serylleucine,2TMS,isomer #5CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C1844.8Semi standard non polar33892256
Serylleucine,2TMS,isomer #6CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C1916.3Semi standard non polar33892256
Serylleucine,2TMS,isomer #7CC(C)C[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2031.1Semi standard non polar33892256
Serylleucine,3TMS,isomer #1CC(C)C[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C1936.6Semi standard non polar33892256
Serylleucine,3TMS,isomer #1CC(C)C[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C1972.9Standard non polar33892256
Serylleucine,3TMS,isomer #2CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C1908.3Semi standard non polar33892256
Serylleucine,3TMS,isomer #2CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C1952.5Standard non polar33892256
Serylleucine,3TMS,isomer #3CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C1929.8Semi standard non polar33892256
Serylleucine,3TMS,isomer #3CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C2002.9Standard non polar33892256
Serylleucine,3TMS,isomer #4CC(C)C[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2067.7Semi standard non polar33892256
Serylleucine,3TMS,isomer #4CC(C)C[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2040.8Standard non polar33892256
Serylleucine,3TMS,isomer #5CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C1930.3Semi standard non polar33892256
Serylleucine,3TMS,isomer #5CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C1967.3Standard non polar33892256
Serylleucine,3TMS,isomer #6CC(C)C[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2045.4Semi standard non polar33892256
Serylleucine,3TMS,isomer #6CC(C)C[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2027.4Standard non polar33892256
Serylleucine,3TMS,isomer #7CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2016.8Semi standard non polar33892256
Serylleucine,3TMS,isomer #7CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2057.6Standard non polar33892256
Serylleucine,4TMS,isomer #1CC(C)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)C1969.0Semi standard non polar33892256
Serylleucine,4TMS,isomer #1CC(C)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)C2062.8Standard non polar33892256
Serylleucine,4TMS,isomer #2CC(C)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)C2057.0Semi standard non polar33892256
Serylleucine,4TMS,isomer #2CC(C)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)C2105.0Standard non polar33892256
Serylleucine,4TMS,isomer #3CC(C)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)C2084.7Semi standard non polar33892256
Serylleucine,4TMS,isomer #3CC(C)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)C2135.8Standard non polar33892256
Serylleucine,4TMS,isomer #4CC(C)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)C2073.4Semi standard non polar33892256
Serylleucine,4TMS,isomer #4CC(C)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)C2126.7Standard non polar33892256
Serylleucine,5TMS,isomer #1CC(C)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)C2148.7Semi standard non polar33892256
Serylleucine,5TMS,isomer #1CC(C)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)C2199.5Standard non polar33892256
Serylleucine,1TBDMS,isomer #1CC(C)C[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)C(=O)O2087.3Semi standard non polar33892256
Serylleucine,1TBDMS,isomer #2CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C(C)(C)C2098.1Semi standard non polar33892256
Serylleucine,1TBDMS,isomer #3CC(C)C[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)C(=O)O2138.5Semi standard non polar33892256
Serylleucine,1TBDMS,isomer #4CC(C)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C2075.2Semi standard non polar33892256
Serylleucine,2TBDMS,isomer #1CC(C)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)C2322.0Semi standard non polar33892256
Serylleucine,2TBDMS,isomer #2CC(C)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)O2355.3Semi standard non polar33892256
Serylleucine,2TBDMS,isomer #3CC(C)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)C2330.3Semi standard non polar33892256
Serylleucine,2TBDMS,isomer #4CC(C)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)C2374.6Semi standard non polar33892256
Serylleucine,2TBDMS,isomer #5CC(C)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)C2317.6Semi standard non polar33892256
Serylleucine,2TBDMS,isomer #6CC(C)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)C2384.2Semi standard non polar33892256
Serylleucine,2TBDMS,isomer #7CC(C)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)O2475.6Semi standard non polar33892256
Serylleucine,3TBDMS,isomer #1CC(C)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)C2587.5Semi standard non polar33892256
Serylleucine,3TBDMS,isomer #1CC(C)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)C2528.9Standard non polar33892256
Serylleucine,3TBDMS,isomer #2CC(C)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)C2562.7Semi standard non polar33892256
Serylleucine,3TBDMS,isomer #2CC(C)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)C2514.9Standard non polar33892256
Serylleucine,3TBDMS,isomer #3CC(C)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)C2602.2Semi standard non polar33892256
Serylleucine,3TBDMS,isomer #3CC(C)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)C2538.7Standard non polar33892256
Serylleucine,3TBDMS,isomer #4CC(C)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)O2737.8Semi standard non polar33892256
Serylleucine,3TBDMS,isomer #4CC(C)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)O2574.0Standard non polar33892256
Serylleucine,3TBDMS,isomer #5CC(C)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)C2614.3Semi standard non polar33892256
Serylleucine,3TBDMS,isomer #5CC(C)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)C2527.4Standard non polar33892256
Serylleucine,3TBDMS,isomer #6CC(C)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)C2726.4Semi standard non polar33892256
Serylleucine,3TBDMS,isomer #6CC(C)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)C2574.6Standard non polar33892256
Serylleucine,3TBDMS,isomer #7CC(C)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)C2714.4Semi standard non polar33892256
Serylleucine,3TBDMS,isomer #7CC(C)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)C2588.4Standard non polar33892256
Serylleucine,4TBDMS,isomer #1CC(C)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)C2816.8Semi standard non polar33892256
Serylleucine,4TBDMS,isomer #1CC(C)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)C2768.3Standard non polar33892256
Serylleucine,4TBDMS,isomer #2CC(C)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)C2965.9Semi standard non polar33892256
Serylleucine,4TBDMS,isomer #2CC(C)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)C2800.9Standard non polar33892256
Serylleucine,4TBDMS,isomer #3CC(C)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)C2962.5Semi standard non polar33892256
Serylleucine,4TBDMS,isomer #3CC(C)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)C2817.2Standard non polar33892256
Serylleucine,4TBDMS,isomer #4CC(C)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)C2941.2Semi standard non polar33892256
Serylleucine,4TBDMS,isomer #4CC(C)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)C2832.5Standard non polar33892256
Serylleucine,5TBDMS,isomer #1CC(C)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)C3214.8Semi standard non polar33892256
Serylleucine,5TBDMS,isomer #1CC(C)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)C3054.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Serylleucine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bu3-9100000000-3ed5ff9bc8d6d9c9d4e02017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Serylleucine GC-MS (3 TMS) - 70eV, Positivesplash10-001i-2912100000-399358459d7053a9be192017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Serylleucine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Serylleucine 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 - Serylleucine 10V, Negative-QTOFsplash10-014r-1940000000-ed6623ff3def6bbf869b2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylleucine 20V, Negative-QTOFsplash10-067s-4900000000-65348ac03e52f4fd99092017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylleucine 40V, Negative-QTOFsplash10-06zc-9200000000-92b1b35de23f6c0156522017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylleucine 10V, Positive-QTOFsplash10-0j59-7590000000-edee45db6ede018c77e22017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylleucine 20V, Positive-QTOFsplash10-01q9-9400000000-14e7c7fc533e29b8fe632017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylleucine 40V, Positive-QTOFsplash10-0a59-9100000000-6de81f62bc358715448d2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylleucine 10V, Negative-QTOFsplash10-00lr-0950000000-754bf0430b351200954c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylleucine 20V, Negative-QTOFsplash10-001i-2900000000-75f5d328e9480cadc8c82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylleucine 40V, Negative-QTOFsplash10-052f-9100000000-fd290e5c8c84bba1d37d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylleucine 10V, Positive-QTOFsplash10-0159-3970000000-8ccb536add448e15fe812021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylleucine 20V, Positive-QTOFsplash10-01q0-9500000000-aaeef0a89edb976228a12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Serylleucine 40V, Positive-QTOFsplash10-03dl-9000000000-ac32596b08612b39ebb52021-09-24Wishart 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 QuantifiedNot SpecifiedBoth
Normal
details
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 IDFDB112051
KNApSAcK IDNot Available
Chemspider ID5378727
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7015694
PDB IDNot Available
ChEBI ID74815
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