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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:05 UTC
Update Date2022-03-07 02:53:09 UTC
HMDB IDHMDB0031874
Secondary Accession Numbers
  • HMDB31874
Metabolite Identification
Common NameN-gamma-Glutamyl-S-allylcysteine
DescriptionN-gamma-Glutamyl-S-allylcysteine 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. N-gamma-Glutamyl-S-allylcysteine has been detected, but not quantified in, several different foods, such as onion-family vegetables, soft-necked garlics (Allium sativum L. var. sativum), garden onions (Allium cepa), red onion, and garden onion (var.). This could make N-gamma-glutamyl-S-allylcysteine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-gamma-Glutamyl-S-allylcysteine.
Structure
Data?1563862184
Synonyms
ValueSource
N-g-Glutamyl-S-allylcysteineGenerator
N-Γ-glutamyl-S-allylcysteineGenerator
2-Amino-4-{[1-carboxy-2-(prop-2-en-1-ylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoateGenerator
2-Amino-4-{[1-carboxy-2-(prop-2-en-1-ylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}butanoateGenerator
2-Amino-4-{[1-carboxy-2-(prop-2-en-1-ylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acidGenerator
Chemical FormulaC11H18N2O5S
Average Molecular Weight290.336
Monoisotopic Molecular Weight290.093642386
IUPAC Name2-amino-4-{[1-carboxy-2-(prop-2-en-1-ylsulfanyl)ethyl]carbamoyl}butanoic acid
Traditional Name2-amino-4-{[1-carboxy-2-(prop-2-en-1-ylsulfanyl)ethyl]carbamoyl}butanoic acid
CAS Registry NumberNot Available
SMILES
NC(CCC(=O)NC(CSCC=C)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)
InChI KeyFUTHBNRZCFKVQZ-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
  • Gamma-glutamyl alpha-amino acid
  • Glutamine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Cysteine or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Amino acid or derivatives
  • Carboxamide group
  • Allyl sulfur compound
  • Amino acid
  • Secondary carboxylic acid amide
  • Sulfenyl compound
  • Thioether
  • Dialkylthioether
  • Carboxylic acid
  • Organooxygen compound
  • Amine
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic oxide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organosulfur compound
  • Primary amine
  • Organonitrogen 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 Point156 - 158.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.55 g/LALOGPS
logP-2.7ALOGPS
logP-2.7ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity70.17 m³·mol⁻¹ChemAxon
Polarizability28.88 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]+166.46331661259
DarkChem[M-H]-162.69231661259
DeepCCS[M+H]+160.08130932474
DeepCCS[M-H]-157.72330932474
DeepCCS[M-2H]-191.09130932474
DeepCCS[M+Na]+166.97430932474
AllCCS[M+H]+165.132859911
AllCCS[M+H-H2O]+162.232859911
AllCCS[M+NH4]+167.732859911
AllCCS[M+Na]+168.432859911
AllCCS[M-H]-163.532859911
AllCCS[M+Na-2H]-164.232859911
AllCCS[M+HCOO]-165.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-gamma-Glutamyl-S-allylcysteineNC(CCC(=O)NC(CSCC=C)C(O)=O)C(O)=O3685.2Standard polar33892256
N-gamma-Glutamyl-S-allylcysteineNC(CCC(=O)NC(CSCC=C)C(O)=O)C(O)=O2113.1Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteineNC(CCC(=O)NC(CSCC=C)C(O)=O)C(O)=O2670.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-gamma-Glutamyl-S-allylcysteine,1TMS,isomer #1C=CCSCC(NC(=O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C2436.4Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,1TMS,isomer #2C=CCSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O2433.9Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,1TMS,isomer #3C=CCSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O2523.9Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,1TMS,isomer #4C=CCSCC(C(=O)O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C2452.1Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,2TMS,isomer #1C=CCSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2430.6Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,2TMS,isomer #2C=CCSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2491.9Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,2TMS,isomer #3C=CCSCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C2449.6Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,2TMS,isomer #4C=CCSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2495.0Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,2TMS,isomer #5C=CCSCC(C(=O)O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C2445.4Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,2TMS,isomer #6C=CCSCC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2510.4Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,2TMS,isomer #7C=CCSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2641.1Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TMS,isomer #1C=CCSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2495.8Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TMS,isomer #1C=CCSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2460.9Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TMS,isomer #2C=CCSCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C2425.6Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TMS,isomer #2C=CCSCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C2479.3Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TMS,isomer #3C=CCSCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2485.0Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TMS,isomer #3C=CCSCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2490.0Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TMS,isomer #4C=CCSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2634.2Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TMS,isomer #4C=CCSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2519.2Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TMS,isomer #5C=CCSCC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2487.9Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TMS,isomer #5C=CCSCC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2525.6Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TMS,isomer #6C=CCSCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2633.3Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TMS,isomer #6C=CCSCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2507.5Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TMS,isomer #7C=CCSCC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2609.9Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TMS,isomer #7C=CCSCC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2596.2Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,4TMS,isomer #1C=CCSCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2463.8Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,4TMS,isomer #1C=CCSCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2558.8Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,4TMS,isomer #2C=CCSCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2630.0Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,4TMS,isomer #2C=CCSCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2564.5Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,4TMS,isomer #3C=CCSCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2616.5Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,4TMS,isomer #3C=CCSCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2628.5Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,4TMS,isomer #4C=CCSCC(C(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2623.1Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,4TMS,isomer #4C=CCSCC(C(=O)O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2630.5Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,5TMS,isomer #1C=CCSCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2625.5Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,5TMS,isomer #1C=CCSCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2667.1Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,1TBDMS,isomer #1C=CCSCC(NC(=O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2678.7Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,1TBDMS,isomer #2C=CCSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2675.3Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,1TBDMS,isomer #3C=CCSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O2737.4Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,1TBDMS,isomer #4C=CCSCC(C(=O)O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C2684.8Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,2TBDMS,isomer #1C=CCSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2867.9Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,2TBDMS,isomer #2C=CCSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2930.3Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,2TBDMS,isomer #3C=CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C2891.6Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,2TBDMS,isomer #4C=CCSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2927.3Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,2TBDMS,isomer #5C=CCSCC(C(=O)O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2893.1Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,2TBDMS,isomer #6C=CCSCC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2948.2Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,2TBDMS,isomer #7C=CCSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3059.3Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TBDMS,isomer #1C=CCSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3117.9Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TBDMS,isomer #1C=CCSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3007.0Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TBDMS,isomer #2C=CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3091.7Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TBDMS,isomer #2C=CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3038.8Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TBDMS,isomer #3C=CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3151.4Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TBDMS,isomer #3C=CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3028.7Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TBDMS,isomer #4C=CCSCC(NC(=O)CCC(C(=O)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)C3296.8Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TBDMS,isomer #4C=CCSCC(NC(=O)CCC(C(=O)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)C3047.6Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TBDMS,isomer #5C=CCSCC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3150.9Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TBDMS,isomer #5C=CCSCC(C(=O)O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3038.7Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TBDMS,isomer #6C=CCSCC(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3305.2Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TBDMS,isomer #6C=CCSCC(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3055.5Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TBDMS,isomer #7C=CCSCC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3298.1Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,3TBDMS,isomer #7C=CCSCC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3088.0Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,4TBDMS,isomer #1C=CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3327.3Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,4TBDMS,isomer #1C=CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3234.7Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,4TBDMS,isomer #2C=CCSCC(NC(=O)CCC(C(=O)O[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)C3505.7Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,4TBDMS,isomer #2C=CCSCC(NC(=O)CCC(C(=O)O[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)C3253.3Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,4TBDMS,isomer #3C=CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3526.2Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,4TBDMS,isomer #3C=CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3283.2Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,4TBDMS,isomer #4C=CCSCC(C(=O)O)N(C(=O)CCC(C(=O)O[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)C3535.0Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,4TBDMS,isomer #4C=CCSCC(C(=O)O)N(C(=O)CCC(C(=O)O[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)C3286.9Standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,5TBDMS,isomer #1C=CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(C(=O)O[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)C3726.3Semi standard non polar33892256
N-gamma-Glutamyl-S-allylcysteine,5TBDMS,isomer #1C=CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(C(=O)O[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)C3466.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-gamma-Glutamyl-S-allylcysteine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9230000000-0ad507422ea76da8a1052017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-gamma-Glutamyl-S-allylcysteine GC-MS (2 TMS) - 70eV, Positivesplash10-01dl-9304100000-8e0602577823078787c02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-gamma-Glutamyl-S-allylcysteine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-gamma-Glutamyl-S-allylcysteine 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 - N-gamma-Glutamyl-S-allylcysteine 6V, Positive-QTOFsplash10-03dm-1950000000-460955a26febc2167e8c2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-allylcysteine 10V, Positive-QTOFsplash10-01vp-3490000000-246a34facb916d179c212016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-allylcysteine 20V, Positive-QTOFsplash10-022c-9880000000-5cbd39354af3b930b1152016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-allylcysteine 40V, Positive-QTOFsplash10-0mbc-9620000000-855af698d0f2dcbb47c02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-allylcysteine 10V, Negative-QTOFsplash10-007a-3190000000-7ff98fd96a2047c925272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-allylcysteine 20V, Negative-QTOFsplash10-00di-9370000000-79c9c0267a7a85bbdf7c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-allylcysteine 40V, Negative-QTOFsplash10-00s9-9510000000-73d781f89a89878216192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-allylcysteine 10V, Negative-QTOFsplash10-009b-3980000000-12af627f3462822b2fdd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-allylcysteine 20V, Negative-QTOFsplash10-00fs-4930000000-f075c01d1559fbb812212021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-allylcysteine 40V, Negative-QTOFsplash10-006x-9100000000-b620a52239f8f25c49c12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-allylcysteine 10V, Positive-QTOFsplash10-0006-2490000000-f20a1cf28666b53a14d62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-allylcysteine 20V, Positive-QTOFsplash10-0089-5930000000-4eb75dc5bfa1aeef68e32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-gamma-Glutamyl-S-allylcysteine 40V, Positive-QTOFsplash10-008c-9100000000-043cf9d4667888574a062021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB008559
KNApSAcK IDNot Available
Chemspider ID9368976
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11193907
PDB IDNot Available
ChEBI ID168646
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .