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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:03:00 UTC
Update Date2021-09-14 15:45:52 UTC
HMDB IDHMDB0028924
Secondary Accession Numbers
  • HMDB28924
Metabolite Identification
Common NameLeucyl-Asparagine
DescriptionLeucyl-Asparagine is a dipeptide composed of leucine and asparagine. 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?1582753356
Synonyms
ValueSource
L-Leucyl-L-asparagineHMDB
L-N DipeptideHMDB
Leu-asnHMDB
Leucine asparagine dipeptideHMDB
Leucine-asparagine dipeptideHMDB
LeucylasparagineHMDB
LN DipeptideHMDB
2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoateHMDB
Chemical FormulaC10H19N3O4
Average Molecular Weight245.2756
Monoisotopic Molecular Weight245.137556111
IUPAC Name2-(2-amino-4-methylpentanamido)-3-carbamoylpropanoic acid
Traditional Name2-(2-amino-4-methylpentanamido)-3-carbamoylpropanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(N)C(=O)NC(CC(N)=O)C(O)=O
InChI Identifier
InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)
InChI KeyMLTRLIITQPXHBJ-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
  • Leucine or derivatives
  • Asparagine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • N-acyl-amine
  • Fatty amide
  • Fatty acid
  • Fatty acyl
  • Primary carboxylic acid amide
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxamide group
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • 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
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-3.57Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.24 g/LALOGPS
logP-2.8ALOGPS
logP-3.6ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.71ChemAxon
pKa (Strongest Basic)8.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area135.51 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity59.33 m³·mol⁻¹ChemAxon
Polarizability25.11 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]+158.40931661259
DarkChem[M-H]-153.88231661259
DeepCCS[M+H]+159.24430932474
DeepCCS[M-H]-156.76630932474
DeepCCS[M-2H]-191.08530932474
DeepCCS[M+Na]+167.15430932474
AllCCS[M+H]+156.732859911
AllCCS[M+H-H2O]+153.532859911
AllCCS[M+NH4]+159.632859911
AllCCS[M+Na]+160.432859911
AllCCS[M-H]-155.832859911
AllCCS[M+Na-2H]-156.632859911
AllCCS[M+HCOO]-157.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Leucyl-AsparagineCC(C)CC(N)C(=O)NC(CC(N)=O)C(O)=O2995.0Standard polar33892256
Leucyl-AsparagineCC(C)CC(N)C(=O)NC(CC(N)=O)C(O)=O1912.8Standard non polar33892256
Leucyl-AsparagineCC(C)CC(N)C(=O)NC(CC(N)=O)C(O)=O2243.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Leucyl-Asparagine,1TMS,isomer #1CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C2162.8Semi standard non polar33892256
Leucyl-Asparagine,1TMS,isomer #2CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(N)=O)C(=O)O2219.9Semi standard non polar33892256
Leucyl-Asparagine,1TMS,isomer #3CC(C)CC(N)C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O2243.1Semi standard non polar33892256
Leucyl-Asparagine,1TMS,isomer #4CC(C)CC(N)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C2173.0Semi standard non polar33892256
Leucyl-Asparagine,2TMS,isomer #1CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C2237.4Semi standard non polar33892256
Leucyl-Asparagine,2TMS,isomer #1CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C2123.6Standard non polar33892256
Leucyl-Asparagine,2TMS,isomer #2CC(C)CC(N)C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2234.0Semi standard non polar33892256
Leucyl-Asparagine,2TMS,isomer #2CC(C)CC(N)C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2131.2Standard non polar33892256
Leucyl-Asparagine,2TMS,isomer #3CC(C)CC(N)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2175.8Semi standard non polar33892256
Leucyl-Asparagine,2TMS,isomer #3CC(C)CC(N)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2114.0Standard non polar33892256
Leucyl-Asparagine,2TMS,isomer #4CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O2316.1Semi standard non polar33892256
Leucyl-Asparagine,2TMS,isomer #4CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O2220.3Standard non polar33892256
Leucyl-Asparagine,2TMS,isomer #5CC(C)CC(C(=O)NC(CC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2399.1Semi standard non polar33892256
Leucyl-Asparagine,2TMS,isomer #5CC(C)CC(C(=O)NC(CC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2195.1Standard non polar33892256
Leucyl-Asparagine,2TMS,isomer #6CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C2250.4Semi standard non polar33892256
Leucyl-Asparagine,2TMS,isomer #6CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C2146.8Standard non polar33892256
Leucyl-Asparagine,2TMS,isomer #7CC(C)CC(N)C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2231.6Semi standard non polar33892256
Leucyl-Asparagine,2TMS,isomer #7CC(C)CC(N)C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2225.3Standard non polar33892256
Leucyl-Asparagine,2TMS,isomer #8CC(C)CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2372.9Semi standard non polar33892256
Leucyl-Asparagine,2TMS,isomer #8CC(C)CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2223.8Standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #1CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2273.3Semi standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #1CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2240.8Standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #10CC(C)CC(N)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2312.4Semi standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #10CC(C)CC(N)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2347.5Standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #2CC(C)CC(C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2381.8Semi standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #2CC(C)CC(C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2251.7Standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #3CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2203.0Semi standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #3CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2197.5Standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #4CC(C)CC(N)C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2202.6Semi standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #4CC(C)CC(N)C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2262.6Standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #5CC(C)CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2316.3Semi standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #5CC(C)CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2261.2Standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #6CC(C)CC(C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2457.4Semi standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #6CC(C)CC(C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2336.6Standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #7CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2272.8Semi standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #7CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2304.3Standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #8CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2379.7Semi standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #8CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2314.5Standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #9CC(C)CC(C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2396.2Semi standard non polar33892256
Leucyl-Asparagine,3TMS,isomer #9CC(C)CC(C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2270.8Standard non polar33892256
Leucyl-Asparagine,4TMS,isomer #1CC(C)CC(C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2387.6Semi standard non polar33892256
Leucyl-Asparagine,4TMS,isomer #1CC(C)CC(C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2375.7Standard non polar33892256
Leucyl-Asparagine,4TMS,isomer #2CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2230.8Semi standard non polar33892256
Leucyl-Asparagine,4TMS,isomer #2CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2331.1Standard non polar33892256
Leucyl-Asparagine,4TMS,isomer #3CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2324.3Semi standard non polar33892256
Leucyl-Asparagine,4TMS,isomer #3CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2349.8Standard non polar33892256
Leucyl-Asparagine,4TMS,isomer #4CC(C)CC(C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2390.7Semi standard non polar33892256
Leucyl-Asparagine,4TMS,isomer #4CC(C)CC(C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2329.4Standard non polar33892256
Leucyl-Asparagine,4TMS,isomer #5CC(C)CC(N)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2286.9Semi standard non polar33892256
Leucyl-Asparagine,4TMS,isomer #5CC(C)CC(N)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2385.4Standard non polar33892256
Leucyl-Asparagine,4TMS,isomer #6CC(C)CC(C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2426.2Semi standard non polar33892256
Leucyl-Asparagine,4TMS,isomer #6CC(C)CC(C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2420.2Standard non polar33892256
Leucyl-Asparagine,4TMS,isomer #7CC(C)CC(C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2561.1Semi standard non polar33892256
Leucyl-Asparagine,4TMS,isomer #7CC(C)CC(C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2439.3Standard non polar33892256
Leucyl-Asparagine,4TMS,isomer #8CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2354.6Semi standard non polar33892256
Leucyl-Asparagine,4TMS,isomer #8CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2406.2Standard non polar33892256
Leucyl-Asparagine,5TMS,isomer #1CC(C)CC(C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2395.6Semi standard non polar33892256
Leucyl-Asparagine,5TMS,isomer #1CC(C)CC(C(=O)N(C(CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2464.6Standard non polar33892256
Leucyl-Asparagine,5TMS,isomer #2CC(C)CC(C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2499.1Semi standard non polar33892256
Leucyl-Asparagine,5TMS,isomer #2CC(C)CC(C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2494.2Standard non polar33892256
Leucyl-Asparagine,5TMS,isomer #3CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2338.0Semi standard non polar33892256
Leucyl-Asparagine,5TMS,isomer #3CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2453.6Standard non polar33892256
Leucyl-Asparagine,5TMS,isomer #4CC(C)CC(C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2547.9Semi standard non polar33892256
Leucyl-Asparagine,5TMS,isomer #4CC(C)CC(C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2535.4Standard non polar33892256
Leucyl-Asparagine,6TMS,isomer #1CC(C)CC(C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2553.5Semi standard non polar33892256
Leucyl-Asparagine,6TMS,isomer #1CC(C)CC(C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2594.5Standard non polar33892256
Leucyl-Asparagine,1TBDMS,isomer #1CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C2427.8Semi standard non polar33892256
Leucyl-Asparagine,1TBDMS,isomer #2CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(N)=O)C(=O)O2445.7Semi standard non polar33892256
Leucyl-Asparagine,1TBDMS,isomer #3CC(C)CC(N)C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O2501.6Semi standard non polar33892256
Leucyl-Asparagine,1TBDMS,isomer #4CC(C)CC(N)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C2421.6Semi standard non polar33892256
Leucyl-Asparagine,2TBDMS,isomer #1CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C2680.6Semi standard non polar33892256
Leucyl-Asparagine,2TBDMS,isomer #1CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C2502.4Standard non polar33892256
Leucyl-Asparagine,2TBDMS,isomer #2CC(C)CC(N)C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2687.4Semi standard non polar33892256
Leucyl-Asparagine,2TBDMS,isomer #2CC(C)CC(N)C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2502.0Standard non polar33892256
Leucyl-Asparagine,2TBDMS,isomer #3CC(C)CC(N)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2651.1Semi standard non polar33892256
Leucyl-Asparagine,2TBDMS,isomer #3CC(C)CC(N)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2501.6Standard non polar33892256
Leucyl-Asparagine,2TBDMS,isomer #4CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O2768.9Semi standard non polar33892256
Leucyl-Asparagine,2TBDMS,isomer #4CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O2578.3Standard non polar33892256
Leucyl-Asparagine,2TBDMS,isomer #5CC(C)CC(C(=O)NC(CC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2819.2Semi standard non polar33892256
Leucyl-Asparagine,2TBDMS,isomer #5CC(C)CC(C(=O)NC(CC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2545.7Standard non polar33892256
Leucyl-Asparagine,2TBDMS,isomer #6CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C2708.1Semi standard non polar33892256
Leucyl-Asparagine,2TBDMS,isomer #6CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C2509.2Standard non polar33892256
Leucyl-Asparagine,2TBDMS,isomer #7CC(C)CC(N)C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2706.7Semi standard non polar33892256
Leucyl-Asparagine,2TBDMS,isomer #7CC(C)CC(N)C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2567.1Standard non polar33892256
Leucyl-Asparagine,2TBDMS,isomer #8CC(C)CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2819.4Semi standard non polar33892256
Leucyl-Asparagine,2TBDMS,isomer #8CC(C)CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2595.2Standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #1CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2935.9Semi standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #1CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2750.4Standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #10CC(C)CC(N)C(=O)N(C(CC(=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)C2990.2Semi standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #10CC(C)CC(N)C(=O)N(C(CC(=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)C2822.8Standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #2CC(C)CC(C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3029.8Semi standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #2CC(C)CC(C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2768.9Standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #3CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2903.9Semi standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #3CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2739.5Standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #4CC(C)CC(N)C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2901.6Semi standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #4CC(C)CC(N)C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2778.4Standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #5CC(C)CC(N)C(=O)NC(CC(=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)C2992.9Semi standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #5CC(C)CC(N)C(=O)NC(CC(=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)C2794.2Standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #6CC(C)CC(C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3109.4Semi standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #6CC(C)CC(C(=O)NC(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2827.3Standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #7CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2954.4Semi standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #7CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2787.3Standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #8CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3080.0Semi standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #8CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2828.7Standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #9CC(C)CC(C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3047.5Semi standard non polar33892256
Leucyl-Asparagine,3TBDMS,isomer #9CC(C)CC(C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2773.1Standard non polar33892256
Leucyl-Asparagine,4TBDMS,isomer #1CC(C)CC(C(=O)NC(CC(=O)N[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)C3270.3Semi standard non polar33892256
Leucyl-Asparagine,4TBDMS,isomer #1CC(C)CC(C(=O)NC(CC(=O)N[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)C3027.9Standard non polar33892256
Leucyl-Asparagine,4TBDMS,isomer #2CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3117.7Semi standard non polar33892256
Leucyl-Asparagine,4TBDMS,isomer #2CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2999.2Standard non polar33892256
Leucyl-Asparagine,4TBDMS,isomer #3CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=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)C3223.0Semi standard non polar33892256
Leucyl-Asparagine,4TBDMS,isomer #3CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=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)C3025.6Standard non polar33892256
Leucyl-Asparagine,4TBDMS,isomer #4CC(C)CC(C(=O)N(C(CC(N)=O)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)C3246.3Semi standard non polar33892256
Leucyl-Asparagine,4TBDMS,isomer #4CC(C)CC(C(=O)N(C(CC(N)=O)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)C3015.8Standard non polar33892256
Leucyl-Asparagine,4TBDMS,isomer #5CC(C)CC(N)C(=O)N(C(CC(=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)C)[Si](C)(C)C(C)(C)C3187.9Semi standard non polar33892256
Leucyl-Asparagine,4TBDMS,isomer #5CC(C)CC(N)C(=O)N(C(CC(=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)C)[Si](C)(C)C(C)(C)C3054.9Standard non polar33892256
Leucyl-Asparagine,4TBDMS,isomer #6CC(C)CC(C(=O)N(C(CC(=O)N[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)C3297.3Semi standard non polar33892256
Leucyl-Asparagine,4TBDMS,isomer #6CC(C)CC(C(=O)N(C(CC(=O)N[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)C3047.6Standard non polar33892256
Leucyl-Asparagine,4TBDMS,isomer #7CC(C)CC(C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3390.5Semi standard non polar33892256
Leucyl-Asparagine,4TBDMS,isomer #7CC(C)CC(C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3091.4Standard non polar33892256
Leucyl-Asparagine,4TBDMS,isomer #8CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=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)C3243.5Semi standard non polar33892256
Leucyl-Asparagine,4TBDMS,isomer #8CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=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)C3051.6Standard non polar33892256
Leucyl-Asparagine,5TBDMS,isomer #1CC(C)CC(C(=O)N(C(CC(=O)N[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)C3471.3Semi standard non polar33892256
Leucyl-Asparagine,5TBDMS,isomer #1CC(C)CC(C(=O)N(C(CC(=O)N[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)C3272.5Standard non polar33892256
Leucyl-Asparagine,5TBDMS,isomer #2CC(C)CC(C(=O)NC(CC(=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)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3562.0Semi standard non polar33892256
Leucyl-Asparagine,5TBDMS,isomer #2CC(C)CC(C(=O)NC(CC(=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)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3299.2Standard non polar33892256
Leucyl-Asparagine,5TBDMS,isomer #3CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=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)C)[Si](C)(C)C(C)(C)C3413.7Semi standard non polar33892256
Leucyl-Asparagine,5TBDMS,isomer #3CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=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)C)[Si](C)(C)C(C)(C)C3273.3Standard non polar33892256
Leucyl-Asparagine,5TBDMS,isomer #4CC(C)CC(C(=O)N(C(CC(=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)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3593.0Semi standard non polar33892256
Leucyl-Asparagine,5TBDMS,isomer #4CC(C)CC(C(=O)N(C(CC(=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)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3315.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Leucyl-Asparagine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9320000000-1efcd96fee7e66d637cf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leucyl-Asparagine GC-MS (1 TMS) - 70eV, Positivesplash10-00du-9110000000-1b5d90ed68fb56c6e9472017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leucyl-Asparagine 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 - Leucyl-Asparagine 10V, Positive-QTOFsplash10-01t9-2290000000-f7960438f9db4ddea8c72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Asparagine 20V, Positive-QTOFsplash10-00kr-9320000000-95654631dffeccd6a9df2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Asparagine 40V, Positive-QTOFsplash10-0ap0-9000000000-24ae7473a1304e1e40112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Asparagine 10V, Negative-QTOFsplash10-0006-0190000000-3e27cdf89a905f58935a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Asparagine 20V, Negative-QTOFsplash10-002f-8970000000-56918f4770bee853d5762017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Asparagine 40V, Negative-QTOFsplash10-0006-9300000000-bddf8254afa8722738c72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Asparagine 10V, Positive-QTOFsplash10-0002-0390000000-7c0389908542529c07042021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Asparagine 20V, Positive-QTOFsplash10-00kr-8930000000-9ae293bda8c084b04eac2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Asparagine 40V, Positive-QTOFsplash10-000l-9100000000-3b771ad0e090e31fd83e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Asparagine 10V, Negative-QTOFsplash10-004l-0190000000-87c9cf6c8bec286d812f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Asparagine 20V, Negative-QTOFsplash10-03ei-6900000000-f91d2bdadb4b568c82872021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Asparagine 40V, Negative-QTOFsplash10-0006-9200000000-d37f1980cd56ad33681c2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C 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)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 IDFDB111952
KNApSAcK IDNot Available
Chemspider ID3341296
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4128305
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. Furuya K, Schegg KM, Wang H, King DS, Schooley DA: Isolation and identification of a diuretic hormone from the mealworm Tenebrio molitor. Proc Natl Acad Sci U S A. 1995 Dec 19;92(26):12323-7. [PubMed:8618894 ]
  2. Tatemoto K, Mutt V: Chemical determination of polypeptide hormones. Proc Natl Acad Sci U S A. 1978 Sep;75(9):4115-9. [PubMed:279902 ]