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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:03:47 UTC
Update Date2021-09-14 15:45:33 UTC
HMDB IDHMDB0029126
Secondary Accession Numbers
  • HMDB29126
Metabolite Identification
Common NameValylglutamic acid
DescriptionValylglutamic acid is a dipeptide composed of valine and glutamic acid. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Structure
Data?1582753379
Synonyms
ValueSource
L-Val-L-gluChEBI
Valyl-glutamateChEBI
VEChEBI
Valyl-glutamic acidGenerator
ValylglutamateGenerator
L-Valyl-L-glutamateHMDB
L-Valyl-L-glutamic acidHMDB
N-L-Valyl-L-glutamateHMDB
N-L-Valyl-L-glutamic acidHMDB
N-ValylglutamateHMDB
N-Valylglutamic acidHMDB
V-e DipeptideHMDB
VE dipeptideHMDB
Val-gluHMDB
Valine glutamate dipeptideHMDB
Valine glutamic acid dipeptideHMDB
Valine-glutamate dipeptideHMDB
Valine-glutamic acid dipeptideHMDB
Valylglutamic acidChEBI
Chemical FormulaC10H18N2O5
Average Molecular Weight246.263
Monoisotopic Molecular Weight246.121571688
IUPAC Name(2S)-2-[(2S)-2-amino-3-methylbutanamido]pentanedioic acid
Traditional Name(2S)-2-[(2S)-2-amino-3-methylbutanamido]pentanedioic acid
CAS Registry Number3062-07-5
SMILES
CC(C)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1
InChI KeyUPJONISHZRADBH-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
  • Glutamic acid 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 amide
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • N-acyl-amine
  • Fatty acyl
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • Amino acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • 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
LogP-3.09Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility31.8 g/LALOGPS
logP-3ALOGPS
logP-3.1ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
pKa (Strongest Basic)8.51ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity57.58 m³·mol⁻¹ChemAxon
Polarizability24.32 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]+161.16230932474
DeepCCS[M-H]-158.80430932474
DeepCCS[M-2H]-191.69130932474
DeepCCS[M+Na]+167.25630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Valylglutamic acidCC(C)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O3241.3Standard polar33892256
Valylglutamic acidCC(C)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O1919.6Standard non polar33892256
Valylglutamic acidCC(C)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O2100.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Valylglutamic acid,1TMS,isomer #1CC(C)[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O2098.3Semi standard non polar33892256
Valylglutamic acid,1TMS,isomer #2CC(C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C2088.9Semi standard non polar33892256
Valylglutamic acid,1TMS,isomer #3CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O2130.3Semi standard non polar33892256
Valylglutamic acid,1TMS,isomer #4CC(C)[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C2083.3Semi standard non polar33892256
Valylglutamic acid,2TMS,isomer #1CC(C)[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2095.8Semi standard non polar33892256
Valylglutamic acid,2TMS,isomer #2CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O2144.4Semi standard non polar33892256
Valylglutamic acid,2TMS,isomer #3CC(C)[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2082.3Semi standard non polar33892256
Valylglutamic acid,2TMS,isomer #4CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C2151.3Semi standard non polar33892256
Valylglutamic acid,2TMS,isomer #5CC(C)[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2094.0Semi standard non polar33892256
Valylglutamic acid,2TMS,isomer #6CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2279.0Semi standard non polar33892256
Valylglutamic acid,2TMS,isomer #7CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C2151.0Semi standard non polar33892256
Valylglutamic acid,3TMS,isomer #1CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2172.5Semi standard non polar33892256
Valylglutamic acid,3TMS,isomer #1CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2140.1Standard non polar33892256
Valylglutamic acid,3TMS,isomer #2CC(C)[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2098.5Semi standard non polar33892256
Valylglutamic acid,3TMS,isomer #2CC(C)[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2203.4Standard non polar33892256
Valylglutamic acid,3TMS,isomer #3CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2278.6Semi standard non polar33892256
Valylglutamic acid,3TMS,isomer #3CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2228.5Standard non polar33892256
Valylglutamic acid,3TMS,isomer #4CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2124.9Semi standard non polar33892256
Valylglutamic acid,3TMS,isomer #4CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2179.8Standard non polar33892256
Valylglutamic acid,3TMS,isomer #5CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2282.1Semi standard non polar33892256
Valylglutamic acid,3TMS,isomer #5CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2219.5Standard non polar33892256
Valylglutamic acid,3TMS,isomer #6CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2154.3Semi standard non polar33892256
Valylglutamic acid,3TMS,isomer #6CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2146.0Standard non polar33892256
Valylglutamic acid,3TMS,isomer #7CC(C)[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2269.0Semi standard non polar33892256
Valylglutamic acid,3TMS,isomer #7CC(C)[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2255.3Standard non polar33892256
Valylglutamic acid,4TMS,isomer #1CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2266.1Semi standard non polar33892256
Valylglutamic acid,4TMS,isomer #1CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2272.4Standard non polar33892256
Valylglutamic acid,4TMS,isomer #2CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2139.0Semi standard non polar33892256
Valylglutamic acid,4TMS,isomer #2CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2200.4Standard non polar33892256
Valylglutamic acid,4TMS,isomer #3CC(C)[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2272.5Semi standard non polar33892256
Valylglutamic acid,4TMS,isomer #3CC(C)[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2324.2Standard non polar33892256
Valylglutamic acid,4TMS,isomer #4CC(C)[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2318.5Semi standard non polar33892256
Valylglutamic acid,4TMS,isomer #4CC(C)[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2292.4Standard non polar33892256
Valylglutamic acid,5TMS,isomer #1CC(C)[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2340.2Semi standard non polar33892256
Valylglutamic acid,5TMS,isomer #1CC(C)[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2348.6Standard non polar33892256
Valylglutamic acid,1TBDMS,isomer #1CC(C)[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2335.6Semi standard non polar33892256
Valylglutamic acid,1TBDMS,isomer #2CC(C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2317.6Semi standard non polar33892256
Valylglutamic acid,1TBDMS,isomer #3CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O2360.6Semi standard non polar33892256
Valylglutamic acid,1TBDMS,isomer #4CC(C)[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2319.5Semi standard non polar33892256
Valylglutamic acid,2TBDMS,isomer #1CC(C)[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2545.6Semi standard non polar33892256
Valylglutamic acid,2TBDMS,isomer #2CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2588.2Semi standard non polar33892256
Valylglutamic acid,2TBDMS,isomer #3CC(C)[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2556.8Semi standard non polar33892256
Valylglutamic acid,2TBDMS,isomer #4CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2578.5Semi standard non polar33892256
Valylglutamic acid,2TBDMS,isomer #5CC(C)[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2544.4Semi standard non polar33892256
Valylglutamic acid,2TBDMS,isomer #6CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2721.9Semi standard non polar33892256
Valylglutamic acid,2TBDMS,isomer #7CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2585.2Semi standard non polar33892256
Valylglutamic acid,3TBDMS,isomer #1CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2795.6Semi standard non polar33892256
Valylglutamic acid,3TBDMS,isomer #1CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2686.8Standard non polar33892256
Valylglutamic acid,3TBDMS,isomer #2CC(C)[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2746.9Semi standard non polar33892256
Valylglutamic acid,3TBDMS,isomer #2CC(C)[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2766.0Standard non polar33892256
Valylglutamic acid,3TBDMS,isomer #3CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2977.2Semi standard non polar33892256
Valylglutamic acid,3TBDMS,isomer #3CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2739.0Standard non polar33892256
Valylglutamic acid,3TBDMS,isomer #4CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2821.9Semi standard non polar33892256
Valylglutamic acid,3TBDMS,isomer #4CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2685.8Standard non polar33892256
Valylglutamic acid,3TBDMS,isomer #5CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)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)C2953.4Semi standard non polar33892256
Valylglutamic acid,3TBDMS,isomer #5CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)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)C2707.7Standard non polar33892256
Valylglutamic acid,3TBDMS,isomer #6CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2808.4Semi standard non polar33892256
Valylglutamic acid,3TBDMS,isomer #6CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2662.2Standard non polar33892256
Valylglutamic acid,3TBDMS,isomer #7CC(C)[C@@H](C(=O)N([C@@H](CCC(=O)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)C2935.1Semi standard non polar33892256
Valylglutamic acid,3TBDMS,isomer #7CC(C)[C@@H](C(=O)N([C@@H](CCC(=O)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)C2736.4Standard non polar33892256
Valylglutamic acid,4TBDMS,isomer #1CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O[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)C3174.5Semi standard non polar33892256
Valylglutamic acid,4TBDMS,isomer #1CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O[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)C2937.6Standard non polar33892256
Valylglutamic acid,4TBDMS,isomer #2CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2987.6Semi standard non polar33892256
Valylglutamic acid,4TBDMS,isomer #2CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2888.3Standard non polar33892256
Valylglutamic acid,4TBDMS,isomer #3CC(C)[C@@H](C(=O)N([C@@H](CCC(=O)O[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)C3172.0Semi standard non polar33892256
Valylglutamic acid,4TBDMS,isomer #3CC(C)[C@@H](C(=O)N([C@@H](CCC(=O)O[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)C2969.9Standard non polar33892256
Valylglutamic acid,4TBDMS,isomer #4CC(C)[C@@H](C(=O)N([C@@H](CCC(=O)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)C3158.0Semi standard non polar33892256
Valylglutamic acid,4TBDMS,isomer #4CC(C)[C@@H](C(=O)N([C@@H](CCC(=O)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)C2953.3Standard non polar33892256
Valylglutamic acid,5TBDMS,isomer #1CC(C)[C@@H](C(=O)N([C@@H](CCC(=O)O[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)C3393.4Semi standard non polar33892256
Valylglutamic acid,5TBDMS,isomer #1CC(C)[C@@H](C(=O)N([C@@H](CCC(=O)O[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)C3176.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Valylglutamic acid GC-MS (TBDMS_2_7) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valylglutamic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valylglutamic acid GC-MS ("Valylglutamic acid,2TBDMS,#7" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valylglutamic acid 10V, Positive-QTOFsplash10-0002-2980000000-e4ab1712836ea95c99532021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valylglutamic acid 20V, Positive-QTOFsplash10-0fl0-8900000000-0c699c5ce3e1381cb0fe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valylglutamic acid 40V, Positive-QTOFsplash10-05g0-9100000000-bab82811e172b21d68652021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valylglutamic acid 10V, Negative-QTOFsplash10-004j-0940000000-1c59d1dad1c1e26955752021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valylglutamic acid 20V, Negative-QTOFsplash10-0ufr-0900000000-a93fbd46cd1d94c8bffe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valylglutamic acid 40V, Negative-QTOFsplash10-0udl-5900000000-ab5e11664ec698ff39562021-09-24Wishart 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
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
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)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112128
KNApSAcK IDNot Available
Chemspider ID5373203
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7009623
PDB IDNot Available
ChEBI ID75011
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. Sucov HM, Benson S, Robinson JJ, Britten RJ, Wilt F, Davidson EH: A lineage-specific gene encoding a major matrix protein of the sea urchin embryo spicule. II. Structure of the gene and derived sequence of the protein. Dev Biol. 1987 Apr;120(2):507-19. [PubMed:3030858 ]
  2. Olafsen T, Tan GJ, Cheung CW, Yazaki PJ, Park JM, Shively JE, Williams LE, Raubitschek AA, Press MF, Wu AM: Characterization of engineered anti-p185HER-2 (scFv-CH3)2 antibody fragments (minibodies) for tumor targeting. Protein Eng Des Sel. 2004 Apr;17(4):315-23. Epub 2004 Jun 8. [PubMed:15187222 ]