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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:02:06 UTC
Update Date2021-10-13 05:53:07 UTC
HMDB IDHMDB0028686
Secondary Accession Numbers
  • HMDB28686
Metabolite Identification
Common NameAlanylglutamic acid
DescriptionAlanylglutamic acid, also known as ala-glu or alanylglutamate, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Alanylglutamic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make alanylglutamic acid a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Alanylglutamic acid.
Structure
Data?1582753326
Synonyms
ValueSource
AEChEBI
Ala-gluChEBI
Ala-glu-OHChEBI
AlaGluChEBI
Alanine glutamateChEBI
AlanylglutamateChEBI
H-Ala-glu-OHChEBI
L-Ala-L-gluChEBI
L-Alanyl-L-glutaminsaeureChEBI
Alanine glutamic acidGenerator
L-Alanyl-L-glutamateHMDB
a-e DipeptideHMDB
AE dipeptideHMDB
Alanine glutamate dipeptideHMDB
Alanine glutamic acid dipeptideHMDB
Alanine-glutamate dipeptideHMDB
Alanine-glutamic acid dipeptideHMDB
Alanyl-glutamateHMDB
Alanyl-glutamic acidHMDB
L-Alanyl-L-glutamic acidHMDB
N-AlanylglutamateHMDB
N-Alanylglutamic acidHMDB
N-L-Alanyl-L-glutamateHMDB
N-L-Alanyl-L-glutamic acidHMDB
Alanylglutamic acidGenerator
Chemical FormulaC8H14N2O5
Average Molecular Weight218.209
Monoisotopic Molecular Weight218.090271559
IUPAC Name(2S)-2-[(2S)-2-aminopropanamido]pentanedioic acid
Traditional NameAla-Glu
CAS Registry Number13187-90-1
SMILES
C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1
InChI KeyVYZAGTDAHUIRQA-WHFBIAKZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Glutamic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Amino acid or derivatives
  • Amino acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary aliphatic amine
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • 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 Point520.50 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility107000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-4.02Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility38 g/LALOGPS
logP-3.4ALOGPS
logP-4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.27ChemAxon
pKa (Strongest Basic)8.39ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity48.59 m³·mol⁻¹ChemAxon
Polarizability20.44 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]+151.47330932474
DeepCCS[M-H]-149.11530932474
DeepCCS[M-2H]-182.05730932474
DeepCCS[M+Na]+157.56630932474
AllCCS[M+H]+148.532859911
AllCCS[M+H-H2O]+145.032859911
AllCCS[M+NH4]+151.732859911
AllCCS[M+Na]+152.632859911
AllCCS[M-H]-145.032859911
AllCCS[M+Na-2H]-145.832859911
AllCCS[M+HCOO]-146.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Alanylglutamic acidC[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O3030.5Standard polar33892256
Alanylglutamic acidC[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O1769.5Standard non polar33892256
Alanylglutamic acidC[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O2044.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Alanylglutamic acid,1TMS,isomer #1C[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O1976.0Semi standard non polar33892256
Alanylglutamic acid,1TMS,isomer #2C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C1950.3Semi standard non polar33892256
Alanylglutamic acid,1TMS,isomer #3C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O2003.0Semi standard non polar33892256
Alanylglutamic acid,1TMS,isomer #4C[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C1960.8Semi standard non polar33892256
Alanylglutamic acid,2TMS,isomer #1C[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1992.6Semi standard non polar33892256
Alanylglutamic acid,2TMS,isomer #2C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O2055.9Semi standard non polar33892256
Alanylglutamic acid,2TMS,isomer #3C[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C1967.9Semi standard non polar33892256
Alanylglutamic acid,2TMS,isomer #4C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C2052.8Semi standard non polar33892256
Alanylglutamic acid,2TMS,isomer #5C[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C1981.8Semi standard non polar33892256
Alanylglutamic acid,2TMS,isomer #6C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2168.9Semi standard non polar33892256
Alanylglutamic acid,2TMS,isomer #7C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C2051.0Semi standard non polar33892256
Alanylglutamic acid,3TMS,isomer #1C[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)C2097.1Semi standard non polar33892256
Alanylglutamic acid,3TMS,isomer #1C[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)C2061.3Standard non polar33892256
Alanylglutamic acid,3TMS,isomer #1C[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)C2647.3Standard polar33892256
Alanylglutamic acid,3TMS,isomer #2C[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)C2000.3Semi standard non polar33892256
Alanylglutamic acid,3TMS,isomer #2C[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)C2093.2Standard non polar33892256
Alanylglutamic acid,3TMS,isomer #2C[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)C3009.8Standard polar33892256
Alanylglutamic acid,3TMS,isomer #3C[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)C2207.1Semi standard non polar33892256
Alanylglutamic acid,3TMS,isomer #3C[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)C2152.6Standard non polar33892256
Alanylglutamic acid,3TMS,isomer #3C[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)C2817.6Standard polar33892256
Alanylglutamic acid,3TMS,isomer #4C[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)C2051.8Semi standard non polar33892256
Alanylglutamic acid,3TMS,isomer #4C[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)C2146.6Standard non polar33892256
Alanylglutamic acid,3TMS,isomer #4C[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)C2618.9Standard polar33892256
Alanylglutamic acid,3TMS,isomer #5C[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)C2196.5Semi standard non polar33892256
Alanylglutamic acid,3TMS,isomer #5C[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)C2144.5Standard non polar33892256
Alanylglutamic acid,3TMS,isomer #5C[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)C2730.1Standard polar33892256
Alanylglutamic acid,3TMS,isomer #6C[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)C2069.8Semi standard non polar33892256
Alanylglutamic acid,3TMS,isomer #6C[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)C2101.1Standard non polar33892256
Alanylglutamic acid,3TMS,isomer #6C[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)C2595.2Standard polar33892256
Alanylglutamic acid,3TMS,isomer #7C[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)C2171.4Semi standard non polar33892256
Alanylglutamic acid,3TMS,isomer #7C[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)C2179.6Standard non polar33892256
Alanylglutamic acid,3TMS,isomer #7C[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)C2728.9Standard polar33892256
Alanylglutamic acid,4TMS,isomer #1C[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)C2216.0Semi standard non polar33892256
Alanylglutamic acid,4TMS,isomer #1C[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)C2200.5Standard non polar33892256
Alanylglutamic acid,4TMS,isomer #1C[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)C2471.0Standard polar33892256
Alanylglutamic acid,4TMS,isomer #2C[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)C2078.1Semi standard non polar33892256
Alanylglutamic acid,4TMS,isomer #2C[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)C2142.4Standard non polar33892256
Alanylglutamic acid,4TMS,isomer #2C[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)C2321.9Standard polar33892256
Alanylglutamic acid,4TMS,isomer #3C[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)C2188.8Semi standard non polar33892256
Alanylglutamic acid,4TMS,isomer #3C[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)C2266.7Standard non polar33892256
Alanylglutamic acid,4TMS,isomer #3C[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)C2481.3Standard polar33892256
Alanylglutamic acid,4TMS,isomer #4C[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)C2215.3Semi standard non polar33892256
Alanylglutamic acid,4TMS,isomer #4C[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)C2228.5Standard non polar33892256
Alanylglutamic acid,4TMS,isomer #4C[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)C2442.8Standard polar33892256
Alanylglutamic acid,5TMS,isomer #1C[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)C2256.3Semi standard non polar33892256
Alanylglutamic acid,5TMS,isomer #1C[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)C2271.4Standard non polar33892256
Alanylglutamic acid,5TMS,isomer #1C[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)C2246.3Standard polar33892256
Alanylglutamic acid,1TBDMS,isomer #1C[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2226.2Semi standard non polar33892256
Alanylglutamic acid,1TBDMS,isomer #2C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2192.8Semi standard non polar33892256
Alanylglutamic acid,1TBDMS,isomer #3C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O2254.3Semi standard non polar33892256
Alanylglutamic acid,1TBDMS,isomer #4C[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2222.4Semi standard non polar33892256
Alanylglutamic acid,2TBDMS,isomer #1C[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)C2435.8Semi standard non polar33892256
Alanylglutamic acid,2TBDMS,isomer #2C[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)O2512.8Semi standard non polar33892256
Alanylglutamic acid,2TBDMS,isomer #3C[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)C2452.9Semi standard non polar33892256
Alanylglutamic acid,2TBDMS,isomer #4C[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)C2497.4Semi standard non polar33892256
Alanylglutamic acid,2TBDMS,isomer #5C[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)C2442.4Semi standard non polar33892256
Alanylglutamic acid,2TBDMS,isomer #6C[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)C2621.2Semi standard non polar33892256
Alanylglutamic acid,2TBDMS,isomer #7C[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)C2509.2Semi standard non polar33892256
Alanylglutamic acid,3TBDMS,isomer #1C[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)C2726.9Semi standard non polar33892256
Alanylglutamic acid,3TBDMS,isomer #1C[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)C2638.8Standard non polar33892256
Alanylglutamic acid,3TBDMS,isomer #1C[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)C2860.6Standard polar33892256
Alanylglutamic acid,3TBDMS,isomer #2C[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)C2670.5Semi standard non polar33892256
Alanylglutamic acid,3TBDMS,isomer #2C[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)C2652.6Standard non polar33892256
Alanylglutamic acid,3TBDMS,isomer #2C[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)C3088.9Standard polar33892256
Alanylglutamic acid,3TBDMS,isomer #3C[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)C2895.8Semi standard non polar33892256
Alanylglutamic acid,3TBDMS,isomer #3C[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)C2703.0Standard non polar33892256
Alanylglutamic acid,3TBDMS,isomer #3C[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)C2946.5Standard polar33892256
Alanylglutamic acid,3TBDMS,isomer #4C[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)C2761.4Semi standard non polar33892256
Alanylglutamic acid,3TBDMS,isomer #4C[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)C2662.0Standard non polar33892256
Alanylglutamic acid,3TBDMS,isomer #4C[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)C2862.4Standard polar33892256
Alanylglutamic acid,3TBDMS,isomer #5C[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)C2864.8Semi standard non polar33892256
Alanylglutamic acid,3TBDMS,isomer #5C[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)C2674.2Standard non polar33892256
Alanylglutamic acid,3TBDMS,isomer #5C[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)C2901.0Standard polar33892256
Alanylglutamic acid,3TBDMS,isomer #6C[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)C2742.0Semi standard non polar33892256
Alanylglutamic acid,3TBDMS,isomer #6C[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)C2629.0Standard non polar33892256
Alanylglutamic acid,3TBDMS,isomer #6C[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)C2849.6Standard polar33892256
Alanylglutamic acid,3TBDMS,isomer #7C[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)C2845.9Semi standard non polar33892256
Alanylglutamic acid,3TBDMS,isomer #7C[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)C2702.2Standard non polar33892256
Alanylglutamic acid,3TBDMS,isomer #7C[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)C2910.4Standard polar33892256
Alanylglutamic acid,4TBDMS,isomer #1C[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)C3103.9Semi standard non polar33892256
Alanylglutamic acid,4TBDMS,isomer #1C[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)C2897.2Standard non polar33892256
Alanylglutamic acid,4TBDMS,isomer #1C[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)C2819.2Standard polar33892256
Alanylglutamic acid,4TBDMS,isomer #2C[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)C2947.3Semi standard non polar33892256
Alanylglutamic acid,4TBDMS,isomer #2C[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)C2845.9Standard non polar33892256
Alanylglutamic acid,4TBDMS,isomer #2C[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)C2780.2Standard polar33892256
Alanylglutamic acid,4TBDMS,isomer #3C[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)C3097.0Semi standard non polar33892256
Alanylglutamic acid,4TBDMS,isomer #3C[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)C2932.3Standard non polar33892256
Alanylglutamic acid,4TBDMS,isomer #3C[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)C2825.6Standard polar33892256
Alanylglutamic acid,4TBDMS,isomer #4C[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)C3083.3Semi standard non polar33892256
Alanylglutamic acid,4TBDMS,isomer #4C[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)C2906.8Standard non polar33892256
Alanylglutamic acid,4TBDMS,isomer #4C[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)C2810.3Standard polar33892256
Alanylglutamic acid,5TBDMS,isomer #1C[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)C3322.3Semi standard non polar33892256
Alanylglutamic acid,5TBDMS,isomer #1C[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)C3108.1Standard non polar33892256
Alanylglutamic acid,5TBDMS,isomer #1C[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)C2779.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Alanylglutamic acid 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 - Alanylglutamic acid 10V, Positive-QTOFsplash10-0uk9-3590000000-41506f016a716de7ad442019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglutamic acid 20V, Positive-QTOFsplash10-0006-9510000000-185fdb7d305ce6dc1d002019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglutamic acid 40V, Positive-QTOFsplash10-0udi-9600000000-50bc050df4b4fef54ea52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglutamic acid 10V, Negative-QTOFsplash10-014i-0980000000-eaf57da8fdec4331b5e72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglutamic acid 20V, Negative-QTOFsplash10-006t-2910000000-46db4ea62550c84ddb5b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglutamic acid 40V, Negative-QTOFsplash10-0uml-9700000000-94d536f8ca77a11c2d672019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglutamic acid 10V, Positive-QTOFsplash10-00kb-0930000000-55dd37c020b42df187be2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglutamic acid 20V, Positive-QTOFsplash10-0f89-1900000000-2457496c6bd32d9935992021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglutamic acid 40V, Positive-QTOFsplash10-000f-9200000000-a88e4c65deb278671b492021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglutamic acid 10V, Negative-QTOFsplash10-014j-1890000000-baa589914d69f1088bc32021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglutamic acid 20V, Negative-QTOFsplash10-0ufs-1900000000-eaad561fa2f106c2f0812021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanylglutamic acid 40V, Negative-QTOFsplash10-0udi-5900000000-9545c6d83b1973cae93e2021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)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 IDFDB111746
KNApSAcK IDNot Available
Chemspider ID114174
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound128841
PDB IDNot Available
ChEBI ID61565
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1301381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Schiesel S, Lammerhofer M, Leitner A, Lindner W: Quantitative high-performance liquid chromatography-tandem mass spectrometry impurity profiling methods for the analysis of parenteral infusion solutions for amino acid supplementation containing L-alanyl-L-glutamine. J Chromatogr A. 2012 Oct 12;1259:111-20. doi: 10.1016/j.chroma.2012.01.020. Epub 2012 Jan 18. [PubMed:22305362 ]
  2. Ornelas-Soares A, de Lencastre H, de Jonge BL, Tomasz A: Reduced methicillin resistance in a new Staphylococcus aureus transposon mutant that incorporates muramyl dipeptides into the cell wall peptidoglycan. J Biol Chem. 1994 Nov 4;269(44):27246-50. [PubMed:7961632 ]