Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2008-10-29 15:20:57 UTC
Update Date2022-09-22 18:34:20 UTC
HMDB IDHMDB0011172
Secondary Accession Numbers
  • HMDB0029162
  • HMDB11172
  • HMDB29162
Metabolite Identification
Common Namegamma-Glutamylvaline
Descriptiongamma-Glutamylvaline is a dipeptide composed of gamma-glutamate and valine. 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. gamma-Glutamylvaline belongs to the family of N-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. It is found in urine (PMID: 3782411 ).
Structure
Data?1582752876
Synonyms
ValueSource
L-gamma-Glu-L-valChEBI
L-g-Glu-L-valGenerator
L-Γ-glu-L-valGenerator
g-GlutamylvalineGenerator
Γ-glutamylvalineGenerator
Γ-glu-valHMDB
Γ-L-glu-L-valHMDB
Γ-L-glutamyl-L-valineHMDB
L-Γ-glutamyl-L-valineHMDB
N-Γ-glutamylvalineHMDB
N-L-Γ-glutamylvalineHMDB
N-L-Γ-glutamyl-L-valineHMDB
gamma-Glu-valHMDB
gamma-L-Glu-L-valHMDB
gamma-L-Glutamyl-L-valineHMDB
L-gamma-Glutamyl-L-valineHMDB
N-L-gamma-GlutamylvalineHMDB
N-L-gamma-Glutamyl-L-valineHMDB
g-Glu-valHMDB
N-Γ-L-glutamyl-L-valineHMDB
N-gamma-GlutamylvalineHMDB
N-gamma-L-Glutamyl-L-valineHMDB
gamma-GlutamylvalineHMDB, ChEBI
Chemical FormulaC10H18N2O5
Average Molecular Weight246.263
Monoisotopic Molecular Weight246.121571688
IUPAC Name(2S)-2-amino-4-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butanoic acid
Traditional Name(2S)-2-amino-4-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butanoic acid
CAS Registry Number2746-34-1
SMILES
CC(C)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-7(13)4-3-6(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,8-/m0/s1
InChI KeyAQAKHZVPOOGUCK-XPUUQOCRSA-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
  • N-acyl-l-alpha-amino acid
  • Valine or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • L-alpha-amino acid
  • Methyl-branched fatty acid
  • Branched fatty acid
  • N-acyl-amine
  • Fatty acyl
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Carboxylic acid
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.02 g/LALOGPS
logP-2.9ALOGPS
logP-2.9ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2.09ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity57.58 m³·mol⁻¹ChemAxon
Polarizability24.5 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
DeepCCS[M+H]+158.86630932474
DeepCCS[M-H]-156.50830932474
DeepCCS[M-2H]-189.39730932474
DeepCCS[M+Na]+164.95930932474
AllCCS[M+H]+155.832859911
AllCCS[M+H-H2O]+152.632859911
AllCCS[M+NH4]+158.732859911
AllCCS[M+Na]+159.632859911
AllCCS[M-H]-155.232859911
AllCCS[M+Na-2H]-155.932859911
AllCCS[M+HCOO]-156.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
gamma-GlutamylvalineCC(C)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O3124.9Standard polar33892256
gamma-GlutamylvalineCC(C)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O1939.0Standard non polar33892256
gamma-GlutamylvalineCC(C)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O2310.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
gamma-Glutamylvaline,1TMS,isomer #1CC(C)[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O2095.9Semi standard non polar33892256
gamma-Glutamylvaline,1TMS,isomer #2CC(C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C2109.7Semi standard non polar33892256
gamma-Glutamylvaline,1TMS,isomer #3CC(C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O2161.8Semi standard non polar33892256
gamma-Glutamylvaline,1TMS,isomer #4CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C2079.1Semi standard non polar33892256
gamma-Glutamylvaline,2TMS,isomer #1CC(C)[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2105.3Semi standard non polar33892256
gamma-Glutamylvaline,2TMS,isomer #2CC(C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2173.0Semi standard non polar33892256
gamma-Glutamylvaline,2TMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C2066.2Semi standard non polar33892256
gamma-Glutamylvaline,2TMS,isomer #4CC(C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2181.4Semi standard non polar33892256
gamma-Glutamylvaline,2TMS,isomer #5CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C2093.0Semi standard non polar33892256
gamma-Glutamylvaline,2TMS,isomer #6CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2151.7Semi standard non polar33892256
gamma-Glutamylvaline,2TMS,isomer #7CC(C)[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2296.1Semi standard non polar33892256
gamma-Glutamylvaline,3TMS,isomer #1CC(C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2190.2Semi standard non polar33892256
gamma-Glutamylvaline,3TMS,isomer #1CC(C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2161.5Standard non polar33892256
gamma-Glutamylvaline,3TMS,isomer #1CC(C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2628.9Standard polar33892256
gamma-Glutamylvaline,3TMS,isomer #2CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C2102.2Semi standard non polar33892256
gamma-Glutamylvaline,3TMS,isomer #2CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C2153.9Standard non polar33892256
gamma-Glutamylvaline,3TMS,isomer #2CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3024.2Standard polar33892256
gamma-Glutamylvaline,3TMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2123.9Semi standard non polar33892256
gamma-Glutamylvaline,3TMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2196.8Standard non polar33892256
gamma-Glutamylvaline,3TMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2675.7Standard polar33892256
gamma-Glutamylvaline,3TMS,isomer #4CC(C)[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2304.0Semi standard non polar33892256
gamma-Glutamylvaline,3TMS,isomer #4CC(C)[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2198.3Standard non polar33892256
gamma-Glutamylvaline,3TMS,isomer #4CC(C)[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2833.2Standard polar33892256
gamma-Glutamylvaline,3TMS,isomer #5CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2157.2Semi standard non polar33892256
gamma-Glutamylvaline,3TMS,isomer #5CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2172.2Standard non polar33892256
gamma-Glutamylvaline,3TMS,isomer #5CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2717.0Standard polar33892256
gamma-Glutamylvaline,3TMS,isomer #6CC(C)[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2311.0Semi standard non polar33892256
gamma-Glutamylvaline,3TMS,isomer #6CC(C)[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2229.0Standard non polar33892256
gamma-Glutamylvaline,3TMS,isomer #6CC(C)[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2767.3Standard polar33892256
gamma-Glutamylvaline,3TMS,isomer #7CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2246.5Semi standard non polar33892256
gamma-Glutamylvaline,3TMS,isomer #7CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2266.0Standard non polar33892256
gamma-Glutamylvaline,3TMS,isomer #7CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2839.1Standard polar33892256
gamma-Glutamylvaline,4TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2149.6Semi standard non polar33892256
gamma-Glutamylvaline,4TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2230.6Standard non polar33892256
gamma-Glutamylvaline,4TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2353.2Standard polar33892256
gamma-Glutamylvaline,4TMS,isomer #2CC(C)[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2320.2Semi standard non polar33892256
gamma-Glutamylvaline,4TMS,isomer #2CC(C)[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2255.8Standard non polar33892256
gamma-Glutamylvaline,4TMS,isomer #2CC(C)[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2501.0Standard polar33892256
gamma-Glutamylvaline,4TMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2285.0Semi standard non polar33892256
gamma-Glutamylvaline,4TMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2301.5Standard non polar33892256
gamma-Glutamylvaline,4TMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2530.4Standard polar33892256
gamma-Glutamylvaline,4TMS,isomer #4CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2284.2Semi standard non polar33892256
gamma-Glutamylvaline,4TMS,isomer #4CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2311.8Standard non polar33892256
gamma-Glutamylvaline,4TMS,isomer #4CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2521.0Standard polar33892256
gamma-Glutamylvaline,5TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2324.0Semi standard non polar33892256
gamma-Glutamylvaline,5TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2337.6Standard non polar33892256
gamma-Glutamylvaline,5TMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2309.4Standard polar33892256
gamma-Glutamylvaline,1TBDMS,isomer #1CC(C)[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2333.6Semi standard non polar33892256
gamma-Glutamylvaline,1TBDMS,isomer #2CC(C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2347.4Semi standard non polar33892256
gamma-Glutamylvaline,1TBDMS,isomer #3CC(C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O2385.5Semi standard non polar33892256
gamma-Glutamylvaline,1TBDMS,isomer #4CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C2328.4Semi standard non polar33892256
gamma-Glutamylvaline,2TBDMS,isomer #1CC(C)[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2543.5Semi standard non polar33892256
gamma-Glutamylvaline,2TBDMS,isomer #2CC(C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2610.2Semi standard non polar33892256
gamma-Glutamylvaline,2TBDMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2534.7Semi standard non polar33892256
gamma-Glutamylvaline,2TBDMS,isomer #4CC(C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2615.2Semi standard non polar33892256
gamma-Glutamylvaline,2TBDMS,isomer #5CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C2547.5Semi standard non polar33892256
gamma-Glutamylvaline,2TBDMS,isomer #6CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2606.0Semi standard non polar33892256
gamma-Glutamylvaline,2TBDMS,isomer #7CC(C)[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2701.9Semi standard non polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #1CC(C)[C@H](NC(=O)CC[C@H](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)C2825.5Semi standard non polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #1CC(C)[C@H](NC(=O)CC[C@H](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)C2692.6Standard non polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #1CC(C)[C@H](NC(=O)CC[C@H](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)C2902.7Standard polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #2CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2751.7Semi standard non polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #2CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2707.1Standard non polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #2CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3138.8Standard polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2815.3Semi standard non polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2700.9Standard non polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2919.5Standard polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #4CC(C)[C@H](NC(=O)CC[C@@H](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)O2973.1Semi standard non polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #4CC(C)[C@H](NC(=O)CC[C@@H](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)O2730.9Standard non polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #4CC(C)[C@H](NC(=O)CC[C@@H](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)O3006.5Standard polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #5CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2838.9Semi standard non polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #5CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2697.5Standard non polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #5CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2954.0Standard polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #6CC(C)[C@H](NC(=O)CC[C@@H](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)C2965.7Semi standard non polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #6CC(C)[C@H](NC(=O)CC[C@@H](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)C2732.3Standard non polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #6CC(C)[C@H](NC(=O)CC[C@@H](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)C2968.4Standard polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #7CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2957.4Semi standard non polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #7CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2754.7Standard non polar33892256
gamma-Glutamylvaline,3TBDMS,isomer #7CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3001.2Standard polar33892256
gamma-Glutamylvaline,4TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3012.9Semi standard non polar33892256
gamma-Glutamylvaline,4TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2902.1Standard non polar33892256
gamma-Glutamylvaline,4TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2833.7Standard polar33892256
gamma-Glutamylvaline,4TBDMS,isomer #2CC(C)[C@H](NC(=O)CC[C@@H](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)C3183.6Semi standard non polar33892256
gamma-Glutamylvaline,4TBDMS,isomer #2CC(C)[C@H](NC(=O)CC[C@@H](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)C2936.5Standard non polar33892256
gamma-Glutamylvaline,4TBDMS,isomer #2CC(C)[C@H](NC(=O)CC[C@@H](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)C2868.8Standard polar33892256
gamma-Glutamylvaline,4TBDMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](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)C3183.2Semi standard non polar33892256
gamma-Glutamylvaline,4TBDMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](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)C2960.9Standard non polar33892256
gamma-Glutamylvaline,4TBDMS,isomer #3CC(C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](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)C2881.1Standard polar33892256
gamma-Glutamylvaline,4TBDMS,isomer #4CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3189.4Semi standard non polar33892256
gamma-Glutamylvaline,4TBDMS,isomer #4CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2959.7Standard non polar33892256
gamma-Glutamylvaline,4TBDMS,isomer #4CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2881.8Standard polar33892256
gamma-Glutamylvaline,5TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](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)C3386.4Semi standard non polar33892256
gamma-Glutamylvaline,5TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](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)C3159.9Standard non polar33892256
gamma-Glutamylvaline,5TBDMS,isomer #1CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](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)C2849.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - gamma-Glutamylvaline 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 - gamma-Glutamylvaline 10V, Positive-QTOFsplash10-0ugj-0490000000-570014eb4534edfce8992019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Glutamylvaline 20V, Positive-QTOFsplash10-107i-5940000000-8fdd03caafd389b6e73b2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Glutamylvaline 40V, Positive-QTOFsplash10-0a4i-9400000000-8ab7d89b0c6e2e1eff172019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Glutamylvaline 10V, Negative-QTOFsplash10-0f6t-0190000000-01f7213e4f145c229f032019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Glutamylvaline 20V, Negative-QTOFsplash10-0fvj-3980000000-fd64f03e4003670f690f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Glutamylvaline 40V, Negative-QTOFsplash10-00xr-9400000000-30468bbfca4ce7249b342019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Glutamylvaline 10V, Positive-QTOFsplash10-0f9t-0390000000-b98dfd57b7b1a257fc102021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Glutamylvaline 20V, Positive-QTOFsplash10-001i-7920000000-064bf60d4c9ec4495c112021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Glutamylvaline 40V, Positive-QTOFsplash10-0a4i-9300000000-192d8f0f004814ab26da2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Glutamylvaline 10V, Negative-QTOFsplash10-004i-0490000000-68e7fb2a1019db29bb382021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Glutamylvaline 20V, Negative-QTOFsplash10-014i-2900000000-dec09fec1abcc84b0da32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Glutamylvaline 40V, Negative-QTOFsplash10-0006-9300000000-7d72f0bd5bf88c1a02a82021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5378716
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7015683
PDB IDNot Available
ChEBI ID68848
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. Jandke J, Spiteller G: Dipeptide analysis in human urine. J Chromatogr. 1986 Oct 31;382:39-45. [PubMed:3782411 ]
  2. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]