Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 21:03:01 UTC
Update Date2021-09-14 15:45:51 UTC
HMDB IDHMDB0028926
Secondary Accession Numbers
  • HMDB28926
Metabolite Identification
Common NameLeucyl-Cysteine
DescriptionLeucyl-Cysteine is a dipeptide composed of leucine and cysteine. 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-C DipeptideHMDB
L-Leucyl-L-cysteineHMDB
LC DipeptideHMDB
Leu-cysHMDB
Leucine cysteine dipeptideHMDB
Leucine-cysteine dipeptideHMDB
LeucylcysteineHMDB
2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-sulfanylpropanoateHMDB
2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-sulphanylpropanoateHMDB
2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-sulphanylpropanoic acidHMDB
Chemical FormulaC9H18N2O3S
Average Molecular Weight234.316
Monoisotopic Molecular Weight234.103813142
IUPAC Name2-(2-amino-4-methylpentanamido)-3-sulfanylpropanoic acid
Traditional Name2-(2-amino-4-methylpentanamido)-3-sulfanylpropanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(N)C(=O)NC(CS)C(O)=O
InChI Identifier
InChI=1S/C9H18N2O3S/c1-5(2)3-6(10)8(12)11-7(4-15)9(13)14/h5-7,15H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)
InChI KeyHIZYETOZLYFUFF-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
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Cysteine or derivatives
  • Alpha-amino acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Alkylthiol
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Organooxygen compound
  • Organosulfur compound
  • Primary 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-2.08Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.5 g/LALOGPS
logP-1.5ALOGPS
logP-2.1ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.87ChemAxon
pKa (Strongest Basic)8.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity59.19 m³·mol⁻¹ChemAxon
Polarizability24.79 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]+152.92731661259
DarkChem[M-H]-153.10931661259
DeepCCS[M+H]+167.730932474
DeepCCS[M-H]-163.68830932474
DeepCCS[M-2H]-200.98730932474
DeepCCS[M+Na]+176.76630932474
AllCCS[M+H]+153.332859911
AllCCS[M+H-H2O]+150.032859911
AllCCS[M+NH4]+156.332859911
AllCCS[M+Na]+157.232859911
AllCCS[M-H]-152.732859911
AllCCS[M+Na-2H]-153.932859911
AllCCS[M+HCOO]-155.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Leucyl-CysteineCC(C)CC(N)C(=O)NC(CS)C(O)=O3005.4Standard polar33892256
Leucyl-CysteineCC(C)CC(N)C(=O)NC(CS)C(O)=O1797.5Standard non polar33892256
Leucyl-CysteineCC(C)CC(N)C(=O)NC(CS)C(O)=O2008.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Leucyl-Cysteine,1TMS,isomer #1CC(C)CC(N)C(=O)NC(CS)C(=O)O[Si](C)(C)C1960.2Semi standard non polar33892256
Leucyl-Cysteine,1TMS,isomer #2CC(C)CC(N)C(=O)NC(CS[Si](C)(C)C)C(=O)O2071.8Semi standard non polar33892256
Leucyl-Cysteine,1TMS,isomer #3CC(C)CC(N[Si](C)(C)C)C(=O)NC(CS)C(=O)O2010.9Semi standard non polar33892256
Leucyl-Cysteine,1TMS,isomer #4CC(C)CC(N)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C1965.3Semi standard non polar33892256
Leucyl-Cysteine,2TMS,isomer #1CC(C)CC(N)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C2093.4Semi standard non polar33892256
Leucyl-Cysteine,2TMS,isomer #1CC(C)CC(N)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C2013.8Standard non polar33892256
Leucyl-Cysteine,2TMS,isomer #2CC(C)CC(N[Si](C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C2017.4Semi standard non polar33892256
Leucyl-Cysteine,2TMS,isomer #2CC(C)CC(N[Si](C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C1949.9Standard non polar33892256
Leucyl-Cysteine,2TMS,isomer #3CC(C)CC(N)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C1956.3Semi standard non polar33892256
Leucyl-Cysteine,2TMS,isomer #3CC(C)CC(N)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C1992.4Standard non polar33892256
Leucyl-Cysteine,2TMS,isomer #4CC(C)CC(N[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O2143.9Semi standard non polar33892256
Leucyl-Cysteine,2TMS,isomer #4CC(C)CC(N[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O2095.5Standard non polar33892256
Leucyl-Cysteine,2TMS,isomer #5CC(C)CC(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C2091.7Semi standard non polar33892256
Leucyl-Cysteine,2TMS,isomer #5CC(C)CC(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C2118.4Standard non polar33892256
Leucyl-Cysteine,2TMS,isomer #6CC(C)CC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2182.0Semi standard non polar33892256
Leucyl-Cysteine,2TMS,isomer #6CC(C)CC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1997.9Standard non polar33892256
Leucyl-Cysteine,2TMS,isomer #7CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C2047.0Semi standard non polar33892256
Leucyl-Cysteine,2TMS,isomer #7CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C1988.5Standard non polar33892256
Leucyl-Cysteine,3TMS,isomer #1CC(C)CC(N[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C2115.4Semi standard non polar33892256
Leucyl-Cysteine,3TMS,isomer #1CC(C)CC(N[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C2116.5Standard non polar33892256
Leucyl-Cysteine,3TMS,isomer #2CC(C)CC(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2073.5Semi standard non polar33892256
Leucyl-Cysteine,3TMS,isomer #2CC(C)CC(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2169.3Standard non polar33892256
Leucyl-Cysteine,3TMS,isomer #3CC(C)CC(C(=O)NC(CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2155.1Semi standard non polar33892256
Leucyl-Cysteine,3TMS,isomer #3CC(C)CC(C(=O)NC(CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2100.7Standard non polar33892256
Leucyl-Cysteine,3TMS,isomer #4CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C2033.0Semi standard non polar33892256
Leucyl-Cysteine,3TMS,isomer #4CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C2100.6Standard non polar33892256
Leucyl-Cysteine,3TMS,isomer #5CC(C)CC(C(=O)NC(CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2305.7Semi standard non polar33892256
Leucyl-Cysteine,3TMS,isomer #5CC(C)CC(C(=O)NC(CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2226.7Standard non polar33892256
Leucyl-Cysteine,3TMS,isomer #6CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C2140.1Semi standard non polar33892256
Leucyl-Cysteine,3TMS,isomer #6CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C2188.5Standard non polar33892256
Leucyl-Cysteine,3TMS,isomer #7CC(C)CC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2191.2Semi standard non polar33892256
Leucyl-Cysteine,3TMS,isomer #7CC(C)CC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2152.9Standard non polar33892256
Leucyl-Cysteine,4TMS,isomer #1CC(C)CC(C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2247.2Semi standard non polar33892256
Leucyl-Cysteine,4TMS,isomer #1CC(C)CC(C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2274.7Standard non polar33892256
Leucyl-Cysteine,4TMS,isomer #2CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2121.6Semi standard non polar33892256
Leucyl-Cysteine,4TMS,isomer #2CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2230.5Standard non polar33892256
Leucyl-Cysteine,4TMS,isomer #3CC(C)CC(C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2209.9Semi standard non polar33892256
Leucyl-Cysteine,4TMS,isomer #3CC(C)CC(C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2261.8Standard non polar33892256
Leucyl-Cysteine,4TMS,isomer #4CC(C)CC(C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2308.6Semi standard non polar33892256
Leucyl-Cysteine,4TMS,isomer #4CC(C)CC(C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2332.7Standard non polar33892256
Leucyl-Cysteine,5TMS,isomer #1CC(C)CC(C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2313.7Semi standard non polar33892256
Leucyl-Cysteine,5TMS,isomer #1CC(C)CC(C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2387.9Standard non polar33892256
Leucyl-Cysteine,1TBDMS,isomer #1CC(C)CC(N)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C2222.6Semi standard non polar33892256
Leucyl-Cysteine,1TBDMS,isomer #2CC(C)CC(N)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O2327.9Semi standard non polar33892256
Leucyl-Cysteine,1TBDMS,isomer #3CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS)C(=O)O2250.9Semi standard non polar33892256
Leucyl-Cysteine,1TBDMS,isomer #4CC(C)CC(N)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C2208.0Semi standard non polar33892256
Leucyl-Cysteine,2TBDMS,isomer #1CC(C)CC(N)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2565.7Semi standard non polar33892256
Leucyl-Cysteine,2TBDMS,isomer #1CC(C)CC(N)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2459.5Standard non polar33892256
Leucyl-Cysteine,2TBDMS,isomer #2CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C2473.2Semi standard non polar33892256
Leucyl-Cysteine,2TBDMS,isomer #2CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C2367.1Standard non polar33892256
Leucyl-Cysteine,2TBDMS,isomer #3CC(C)CC(N)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2436.0Semi standard non polar33892256
Leucyl-Cysteine,2TBDMS,isomer #3CC(C)CC(N)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2423.1Standard non polar33892256
Leucyl-Cysteine,2TBDMS,isomer #4CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O2623.2Semi standard non polar33892256
Leucyl-Cysteine,2TBDMS,isomer #4CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O2511.8Standard non polar33892256
Leucyl-Cysteine,2TBDMS,isomer #5CC(C)CC(N)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2573.8Semi standard non polar33892256
Leucyl-Cysteine,2TBDMS,isomer #5CC(C)CC(N)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2521.0Standard non polar33892256
Leucyl-Cysteine,2TBDMS,isomer #6CC(C)CC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2627.4Semi standard non polar33892256
Leucyl-Cysteine,2TBDMS,isomer #6CC(C)CC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2407.8Standard non polar33892256
Leucyl-Cysteine,2TBDMS,isomer #7CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C2515.2Semi standard non polar33892256
Leucyl-Cysteine,2TBDMS,isomer #7CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C2420.4Standard non polar33892256
Leucyl-Cysteine,3TBDMS,isomer #1CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2816.7Semi standard non polar33892256
Leucyl-Cysteine,3TBDMS,isomer #1CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2712.2Standard non polar33892256
Leucyl-Cysteine,3TBDMS,isomer #2CC(C)CC(N)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2788.6Semi standard non polar33892256
Leucyl-Cysteine,3TBDMS,isomer #2CC(C)CC(N)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2749.9Standard non polar33892256
Leucyl-Cysteine,3TBDMS,isomer #3CC(C)CC(C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2838.1Semi standard non polar33892256
Leucyl-Cysteine,3TBDMS,isomer #3CC(C)CC(C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2673.4Standard non polar33892256
Leucyl-Cysteine,3TBDMS,isomer #4CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2695.3Semi standard non polar33892256
Leucyl-Cysteine,3TBDMS,isomer #4CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2694.7Standard non polar33892256
Leucyl-Cysteine,3TBDMS,isomer #5CC(C)CC(C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2973.5Semi standard non polar33892256
Leucyl-Cysteine,3TBDMS,isomer #5CC(C)CC(C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2788.3Standard non polar33892256
Leucyl-Cysteine,3TBDMS,isomer #6CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2846.2Semi standard non polar33892256
Leucyl-Cysteine,3TBDMS,isomer #6CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2751.2Standard non polar33892256
Leucyl-Cysteine,3TBDMS,isomer #7CC(C)CC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2846.8Semi standard non polar33892256
Leucyl-Cysteine,3TBDMS,isomer #7CC(C)CC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2725.4Standard non polar33892256
Leucyl-Cysteine,4TBDMS,isomer #1CC(C)CC(C(=O)NC(CS[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)C3159.5Semi standard non polar33892256
Leucyl-Cysteine,4TBDMS,isomer #1CC(C)CC(C(=O)NC(CS[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)C2991.2Standard non polar33892256
Leucyl-Cysteine,4TBDMS,isomer #2CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3035.9Semi standard non polar33892256
Leucyl-Cysteine,4TBDMS,isomer #2CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2962.3Standard non polar33892256
Leucyl-Cysteine,4TBDMS,isomer #3CC(C)CC(C(=O)N(C(CS)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)C3055.8Semi standard non polar33892256
Leucyl-Cysteine,4TBDMS,isomer #3CC(C)CC(C(=O)N(C(CS)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)C2998.4Standard non polar33892256
Leucyl-Cysteine,4TBDMS,isomer #4CC(C)CC(C(=O)N(C(CS[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)C3196.8Semi standard non polar33892256
Leucyl-Cysteine,4TBDMS,isomer #4CC(C)CC(C(=O)N(C(CS[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)C3016.7Standard non polar33892256
Leucyl-Cysteine,5TBDMS,isomer #1CC(C)CC(C(=O)N(C(CS[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)C3408.7Semi standard non polar33892256
Leucyl-Cysteine,5TBDMS,isomer #1CC(C)CC(C(=O)N(C(CS[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)C3245.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Leucyl-Cysteine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000m-9510000000-5d74ba551f65d818d2d32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leucyl-Cysteine GC-MS (1 TMS) - 70eV, Positivesplash10-0596-7930000000-3a7b7bf1deb9f98588832017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leucyl-Cysteine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leucyl-Cysteine 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-Cysteine 10V, Positive-QTOFsplash10-000i-3390000000-e70786bcdcdccfe9326d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Cysteine 20V, Positive-QTOFsplash10-00kr-9310000000-264bbbacc70a1518a6cb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Cysteine 40V, Positive-QTOFsplash10-0aor-9000000000-2c65253c8e45ee3992d02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Cysteine 10V, Negative-QTOFsplash10-001i-2590000000-f968daa725558727516c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Cysteine 20V, Negative-QTOFsplash10-001r-4930000000-fc6150cd1c93720572612017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Cysteine 40V, Negative-QTOFsplash10-00e9-9500000000-97f3a5ea79d681ad00852017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Cysteine 10V, Negative-QTOFsplash10-000t-0940000000-0d6db5833b3c8840bb4f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Cysteine 20V, Negative-QTOFsplash10-004l-9800000000-fbd32eb78e4192cae3db2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Cysteine 40V, Negative-QTOFsplash10-015c-9000000000-7cb70c1d59f705edb81a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Cysteine 10V, Positive-QTOFsplash10-000i-5890000000-ec7a52d8208ed9cc04af2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Cysteine 20V, Positive-QTOFsplash10-00kr-9200000000-758d479681ae99d2e6402021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Cysteine 40V, Positive-QTOFsplash10-00to-9100000000-44397908c25bd4d1859c2021-09-24Wishart 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 LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111953
KNApSAcK IDNot Available
Chemspider ID16568331
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18218221
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