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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:02:58 UTC
Update Date2021-09-14 15:43:53 UTC
HMDB IDHMDB0028916
Secondary Accession Numbers
  • HMDB28916
Metabolite Identification
Common NameIsoleucyl-Serine
DescriptionIsoleucyl-Serine is a dipeptide composed of isoleucine and serine. 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?1582753354
Synonyms
ValueSource
I-S dipeptideHMDB
Ile-serHMDB
IS dipeptideHMDB
Isoleucine serine dipeptideHMDB
Isoleucine-serine dipeptideHMDB
IsoleucylserineHMDB
L-Isoleucyl-L-serineHMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-hydroxypropanoateHMDB
Chemical FormulaC9H18N2O4
Average Molecular Weight218.2502
Monoisotopic Molecular Weight218.126657074
IUPAC Name2-(2-amino-3-methylpentanamido)-3-hydroxypropanoic acid
Traditional Name2-(2-amino-3-methylpentanamido)-3-hydroxypropanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C(N)C(=O)NC(CO)C(O)=O
InChI Identifier
InChI=1S/C9H18N2O4/c1-3-5(2)7(10)8(13)11-6(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)
InChI KeyTWVKGYNQQAUNRN-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
  • Isoleucine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Serine or derivatives
  • Alpha-amino acid or derivatives
  • Beta-hydroxy acid
  • Fatty amide
  • Hydroxy acid
  • N-acyl-amine
  • Fatty acyl
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Alcohol
  • Amine
  • Primary amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary alcohol
  • 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-3.09Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility53.6 g/LALOGPS
logP-2.4ALOGPS
logP-3.1ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)3.74ChemAxon
pKa (Strongest Basic)8.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity52.94 m³·mol⁻¹ChemAxon
Polarizability22.5 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]+151.66131661259
DarkChem[M-H]-146.96731661259
DeepCCS[M+H]+154.58630932474
DeepCCS[M-H]-150.75930932474
DeepCCS[M-2H]-187.71130932474
DeepCCS[M+Na]+163.42330932474
AllCCS[M+H]+150.232859911
AllCCS[M+H-H2O]+146.832859911
AllCCS[M+NH4]+153.432859911
AllCCS[M+Na]+154.332859911
AllCCS[M-H]-148.532859911
AllCCS[M+Na-2H]-149.532859911
AllCCS[M+HCOO]-150.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isoleucyl-SerineCCC(C)C(N)C(=O)NC(CO)C(O)=O2872.9Standard polar33892256
Isoleucyl-SerineCCC(C)C(N)C(=O)NC(CO)C(O)=O1769.5Standard non polar33892256
Isoleucyl-SerineCCC(C)C(N)C(=O)NC(CO)C(O)=O1904.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isoleucyl-Serine,1TMS,isomer #1CCC(C)C(N)C(=O)NC(CO[Si](C)(C)C)C(=O)O1888.1Semi standard non polar33892256
Isoleucyl-Serine,1TMS,isomer #2CCC(C)C(N)C(=O)NC(CO)C(=O)O[Si](C)(C)C1887.7Semi standard non polar33892256
Isoleucyl-Serine,1TMS,isomer #3CCC(C)C(N[Si](C)(C)C)C(=O)NC(CO)C(=O)O1934.1Semi standard non polar33892256
Isoleucyl-Serine,1TMS,isomer #4CCC(C)C(N)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C1895.3Semi standard non polar33892256
Isoleucyl-Serine,2TMS,isomer #1CCC(C)C(N)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1894.2Semi standard non polar33892256
Isoleucyl-Serine,2TMS,isomer #2CCC(C)C(N[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(=O)O1949.9Semi standard non polar33892256
Isoleucyl-Serine,2TMS,isomer #3CCC(C)C(N)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C1939.8Semi standard non polar33892256
Isoleucyl-Serine,2TMS,isomer #4CCC(C)C(N[Si](C)(C)C)C(=O)NC(CO)C(=O)O[Si](C)(C)C1949.9Semi standard non polar33892256
Isoleucyl-Serine,2TMS,isomer #5CCC(C)C(N)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C1888.1Semi standard non polar33892256
Isoleucyl-Serine,2TMS,isomer #6CCC(C)C(C(=O)NC(CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2087.8Semi standard non polar33892256
Isoleucyl-Serine,2TMS,isomer #7CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C1965.9Semi standard non polar33892256
Isoleucyl-Serine,3TMS,isomer #1CCC(C)C(N[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1966.3Semi standard non polar33892256
Isoleucyl-Serine,3TMS,isomer #1CCC(C)C(N[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1965.1Standard non polar33892256
Isoleucyl-Serine,3TMS,isomer #2CCC(C)C(N)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1928.5Semi standard non polar33892256
Isoleucyl-Serine,3TMS,isomer #2CCC(C)C(N)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1998.6Standard non polar33892256
Isoleucyl-Serine,3TMS,isomer #3CCC(C)C(C(=O)NC(CO[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2132.0Semi standard non polar33892256
Isoleucyl-Serine,3TMS,isomer #3CCC(C)C(C(=O)NC(CO[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2017.1Standard non polar33892256
Isoleucyl-Serine,3TMS,isomer #4CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C2005.2Semi standard non polar33892256
Isoleucyl-Serine,3TMS,isomer #4CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C2002.4Standard non polar33892256
Isoleucyl-Serine,3TMS,isomer #5CCC(C)C(C(=O)NC(CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2106.1Semi standard non polar33892256
Isoleucyl-Serine,3TMS,isomer #5CCC(C)C(C(=O)NC(CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1992.8Standard non polar33892256
Isoleucyl-Serine,3TMS,isomer #6CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C1962.2Semi standard non polar33892256
Isoleucyl-Serine,3TMS,isomer #6CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C1973.3Standard non polar33892256
Isoleucyl-Serine,3TMS,isomer #7CCC(C)C(C(=O)N(C(CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2102.9Semi standard non polar33892256
Isoleucyl-Serine,3TMS,isomer #7CCC(C)C(C(=O)N(C(CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2047.7Standard non polar33892256
Isoleucyl-Serine,4TMS,isomer #1CCC(C)C(C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2126.4Semi standard non polar33892256
Isoleucyl-Serine,4TMS,isomer #1CCC(C)C(C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2089.0Standard non polar33892256
Isoleucyl-Serine,4TMS,isomer #2CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1980.4Semi standard non polar33892256
Isoleucyl-Serine,4TMS,isomer #2CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2043.5Standard non polar33892256
Isoleucyl-Serine,4TMS,isomer #3CCC(C)C(C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2169.2Semi standard non polar33892256
Isoleucyl-Serine,4TMS,isomer #3CCC(C)C(C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2121.8Standard non polar33892256
Isoleucyl-Serine,4TMS,isomer #4CCC(C)C(C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2118.0Semi standard non polar33892256
Isoleucyl-Serine,4TMS,isomer #4CCC(C)C(C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2108.6Standard non polar33892256
Isoleucyl-Serine,5TMS,isomer #1CCC(C)C(C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2186.5Semi standard non polar33892256
Isoleucyl-Serine,5TMS,isomer #1CCC(C)C(C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2181.0Standard non polar33892256
Isoleucyl-Serine,1TBDMS,isomer #1CCC(C)C(N)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O2137.2Semi standard non polar33892256
Isoleucyl-Serine,1TBDMS,isomer #2CCC(C)C(N)C(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C2146.7Semi standard non polar33892256
Isoleucyl-Serine,1TBDMS,isomer #3CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(=O)O2186.8Semi standard non polar33892256
Isoleucyl-Serine,1TBDMS,isomer #4CCC(C)C(N)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C2135.7Semi standard non polar33892256
Isoleucyl-Serine,2TBDMS,isomer #1CCC(C)C(N)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2353.4Semi standard non polar33892256
Isoleucyl-Serine,2TBDMS,isomer #2CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O2408.1Semi standard non polar33892256
Isoleucyl-Serine,2TBDMS,isomer #3CCC(C)C(N)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2385.1Semi standard non polar33892256
Isoleucyl-Serine,2TBDMS,isomer #4CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C2413.0Semi standard non polar33892256
Isoleucyl-Serine,2TBDMS,isomer #5CCC(C)C(N)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2344.2Semi standard non polar33892256
Isoleucyl-Serine,2TBDMS,isomer #6CCC(C)C(C(=O)NC(CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2548.5Semi standard non polar33892256
Isoleucyl-Serine,2TBDMS,isomer #7CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C2436.4Semi standard non polar33892256
Isoleucyl-Serine,3TBDMS,isomer #1CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2611.0Semi standard non polar33892256
Isoleucyl-Serine,3TBDMS,isomer #1CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2523.4Standard non polar33892256
Isoleucyl-Serine,3TBDMS,isomer #2CCC(C)C(N)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2588.1Semi standard non polar33892256
Isoleucyl-Serine,3TBDMS,isomer #2CCC(C)C(N)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2574.7Standard non polar33892256
Isoleucyl-Serine,3TBDMS,isomer #3CCC(C)C(C(=O)NC(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)C2782.8Semi standard non polar33892256
Isoleucyl-Serine,3TBDMS,isomer #3CCC(C)C(C(=O)NC(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)C2550.7Standard non polar33892256
Isoleucyl-Serine,3TBDMS,isomer #4CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2659.5Semi standard non polar33892256
Isoleucyl-Serine,3TBDMS,isomer #4CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2527.7Standard non polar33892256
Isoleucyl-Serine,3TBDMS,isomer #5CCC(C)C(C(=O)NC(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)C2764.3Semi standard non polar33892256
Isoleucyl-Serine,3TBDMS,isomer #5CCC(C)C(C(=O)NC(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)C2530.2Standard non polar33892256
Isoleucyl-Serine,3TBDMS,isomer #6CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2626.7Semi standard non polar33892256
Isoleucyl-Serine,3TBDMS,isomer #6CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2527.5Standard non polar33892256
Isoleucyl-Serine,3TBDMS,isomer #7CCC(C)C(C(=O)N(C(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)C2761.6Semi standard non polar33892256
Isoleucyl-Serine,3TBDMS,isomer #7CCC(C)C(C(=O)N(C(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)C2565.2Standard non polar33892256
Isoleucyl-Serine,4TBDMS,isomer #1CCC(C)C(C(=O)NC(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)C2978.6Semi standard non polar33892256
Isoleucyl-Serine,4TBDMS,isomer #1CCC(C)C(C(=O)NC(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)C2776.4Standard non polar33892256
Isoleucyl-Serine,4TBDMS,isomer #2CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2832.5Semi standard non polar33892256
Isoleucyl-Serine,4TBDMS,isomer #2CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2761.9Standard non polar33892256
Isoleucyl-Serine,4TBDMS,isomer #3CCC(C)C(C(=O)N(C(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)C3007.5Semi standard non polar33892256
Isoleucyl-Serine,4TBDMS,isomer #3CCC(C)C(C(=O)N(C(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)C2794.5Standard non polar33892256
Isoleucyl-Serine,4TBDMS,isomer #4CCC(C)C(C(=O)N(C(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)C2982.9Semi standard non polar33892256
Isoleucyl-Serine,4TBDMS,isomer #4CCC(C)C(C(=O)N(C(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)C2805.7Standard non polar33892256
Isoleucyl-Serine,5TBDMS,isomer #1CCC(C)C(C(=O)N(C(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)C3256.2Semi standard non polar33892256
Isoleucyl-Serine,5TBDMS,isomer #1CCC(C)C(C(=O)N(C(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)C3045.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoleucyl-Serine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001r-9300000000-413e5da91d6fc1e07db72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoleucyl-Serine GC-MS (2 TMS) - 70eV, Positivesplash10-05g0-9622000000-ce59017569e09c3f2b442017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoleucyl-Serine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoleucyl-Serine 6V, Positive-QTOFsplash10-000i-9120000000-4e00cac897b0eb5a25822021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Serine 10V, Positive-QTOFsplash10-0gbi-6290000000-1b1596196b08a4aaf0f72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Serine 20V, Positive-QTOFsplash10-00kr-9100000000-ff149731ef4fe49a09812017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Serine 40V, Positive-QTOFsplash10-0aor-9000000000-8e71bca7379bc95a1ae62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Serine 10V, Negative-QTOFsplash10-014i-0970000000-d0a678cb3bfb7db1ad712017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Serine 20V, Negative-QTOFsplash10-05ts-2910000000-059a2e0233e5058318882017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Serine 40V, Negative-QTOFsplash10-0a4r-9200000000-0bee31b3f01d558eb7de2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Serine 10V, Positive-QTOFsplash10-029i-9730000000-dc79cea654856ab6f9622021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Serine 20V, Positive-QTOFsplash10-000i-9100000000-59e1d0be17f09dc33c5c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Serine 40V, Positive-QTOFsplash10-0ab9-9000000000-9853703ff2976fdad43f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Serine 10V, Negative-QTOFsplash10-014i-1790000000-14c40d56072653976ed22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Serine 20V, Negative-QTOFsplash10-0fk9-9400000000-0da2ada260cdb43994292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Serine 40V, Negative-QTOFsplash10-006x-9000000000-49cbb5c873efe391f5972021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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)BothColorectal Cancer details
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. 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 IDFDB111944
KNApSAcK IDNot Available
Chemspider ID15948496
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14426033
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 ReferencesNot Available