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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:20:14 UTC
Update Date2021-09-14 15:20:32 UTC
HMDB IDHMDB0012161
Secondary Accession Numbers
  • HMDB12161
Metabolite Identification
Common Name4-(Glutamylamino) butanoate
Description4-(Glutamylamino) butanoate is a polyamine that is an intermediate in putrescine degradation II. Polyamines (the most common of which are putrescine , spermidine , and spermine ), a group of positively charged small molecules present in virtually all living organisms, have been implicated in many biological processes, including binding to nucleic acids, stabilizing membranes, and stimulating several enzymes. Although polyamines are clearly necessary for optimal cell growth, a surplus of polyamines can cause inhibition of growth and protein synthesis, and thus a balance is desired between the production and breakdown of polyamines. In putrescine degradation II, 4-(Glutamylamino) butanoate is a substrate for gamma-glutamyl-gamma-aminobutyrate hydrolase (puuD) and can be generated from the hydrolysis of gamma-glutamyl-gamma-aminobutyraldehyde.
Structure
Data?1582753021
Synonyms
ValueSource
4-(Glutamylamino)butanoateChEBI
4-(L-Glutam-5-ylamino)butanoic acidChEBI
gamma Glutamyl gabaChEBI
gamma-Glutamyl-gabaChEBI
gamma-L-Glu-gamma-abuChEBI
gamma-L-Glutamyl-gamma-aminobutyric acidChEBI
GlugabaChEBI
GlutamylgabaChEBI
4-(gamma-L-Glutamylamino)butanoateKegg
gamma-Glutamyl-gamma-aminobutyrateKegg
4-(Glutamylamino)butanoic acidGenerator
4-(L-Glutam-5-ylamino)butanoateGenerator
g Glutamyl gabaGenerator
Γ glutamyl gabaGenerator
g-Glutamyl-gabaGenerator
Γ-glutamyl-gabaGenerator
g-L-Glu-g-abuGenerator
Γ-L-glu-γ-abuGenerator
g-L-Glutamyl-g-aminobutyrateGenerator
g-L-Glutamyl-g-aminobutyric acidGenerator
gamma-L-Glutamyl-gamma-aminobutyrateGenerator
Γ-L-glutamyl-γ-aminobutyrateGenerator
Γ-L-glutamyl-γ-aminobutyric acidGenerator
4-(g-L-Glutamylamino)butanoateGenerator
4-(g-L-Glutamylamino)butanoic acidGenerator
4-(gamma-L-Glutamylamino)butanoic acidGenerator
4-(Γ-L-glutamylamino)butanoateGenerator
4-(Γ-L-glutamylamino)butanoic acidGenerator
g-Glutamyl-g-aminobutyrateGenerator
g-Glutamyl-g-aminobutyric acidGenerator
gamma-Glutamyl-gamma-aminobutyric acidGenerator
Γ-glutamyl-γ-aminobutyrateGenerator
Γ-glutamyl-γ-aminobutyric acidGenerator
4-(Glutamylamino) butanoic acidGenerator
4-(L-gamma-glutamylamino)ButanoateHMDB
4-(L-gamma-glutamylamino)Butanoic acidHMDB
gamma-Glu-gabaHMDB
gamma-Glutamyl-gamma aminobutyric acidHMDB
N(5)-(3-Carboxypropyl)-L-glutamineHMDB
Chemical FormulaC9H16N2O5
Average Molecular Weight232.2337
Monoisotopic Molecular Weight232.105921632
IUPAC Name(2S)-2-amino-4-[(3-carboxypropyl)carbamoyl]butanoic acid
Traditional Nameglugaba
CAS Registry Number5105-96-4
SMILES
N[C@@H](CCC(=O)NCCCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1
InChI KeyMKYPKZSGLSOGLL-LURJTMIESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamine and derivatives
Alternative Parents
Substituents
  • Glutamine or derivatives
  • Gamma amino acid or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • Fatty acyl
  • Fatty acid
  • N-acyl-amine
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary aliphatic amine
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
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 Solubility12.1 g/LALOGPS
logP-3.4ALOGPS
logP-3.9ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)2.3ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity53.55 m³·mol⁻¹ChemAxon
Polarizability23.13 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]+154.62831661259
DarkChem[M-H]-152.03531661259
DeepCCS[M+H]+150.46630932474
DeepCCS[M-H]-148.10830932474
DeepCCS[M-2H]-182.51630932474
DeepCCS[M+Na]+157.1730932474
AllCCS[M+H]+150.432859911
AllCCS[M+H-H2O]+147.132859911
AllCCS[M+NH4]+153.432859911
AllCCS[M+Na]+154.332859911
AllCCS[M-H]-151.732859911
AllCCS[M+Na-2H]-152.432859911
AllCCS[M+HCOO]-153.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(Glutamylamino) butanoateN[C@@H](CCC(=O)NCCCC(O)=O)C(O)=O3190.3Standard polar33892256
4-(Glutamylamino) butanoateN[C@@H](CCC(=O)NCCCC(O)=O)C(O)=O2003.0Standard non polar33892256
4-(Glutamylamino) butanoateN[C@@H](CCC(=O)NCCCC(O)=O)C(O)=O2489.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-(Glutamylamino) butanoate,1TMS,isomer #1C[Si](C)(C)OC(=O)CCCNC(=O)CC[C@H](N)C(=O)O2243.0Semi standard non polar33892256
4-(Glutamylamino) butanoate,1TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)NCCCC(=O)O2191.0Semi standard non polar33892256
4-(Glutamylamino) butanoate,1TMS,isomer #3C[Si](C)(C)N[C@@H](CCC(=O)NCCCC(=O)O)C(=O)O2271.0Semi standard non polar33892256
4-(Glutamylamino) butanoate,1TMS,isomer #4C[Si](C)(C)N(CCCC(=O)O)C(=O)CC[C@H](N)C(=O)O2302.6Semi standard non polar33892256
4-(Glutamylamino) butanoate,2TMS,isomer #1C[Si](C)(C)OC(=O)CCCNC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C2278.0Semi standard non polar33892256
4-(Glutamylamino) butanoate,2TMS,isomer #2C[Si](C)(C)N[C@@H](CCC(=O)NCCCC(=O)O[Si](C)(C)C)C(=O)O2335.8Semi standard non polar33892256
4-(Glutamylamino) butanoate,2TMS,isomer #3C[Si](C)(C)OC(=O)CCCN(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C2309.1Semi standard non polar33892256
4-(Glutamylamino) butanoate,2TMS,isomer #4C[Si](C)(C)N[C@@H](CCC(=O)NCCCC(=O)O)C(=O)O[Si](C)(C)C2310.8Semi standard non polar33892256
4-(Glutamylamino) butanoate,2TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N(CCCC(=O)O)[Si](C)(C)C2279.5Semi standard non polar33892256
4-(Glutamylamino) butanoate,2TMS,isomer #6C[Si](C)(C)N([C@@H](CCC(=O)NCCCC(=O)O)C(=O)O)[Si](C)(C)C2435.5Semi standard non polar33892256
4-(Glutamylamino) butanoate,2TMS,isomer #7C[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O)[Si](C)(C)C)C(=O)O2381.3Semi standard non polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #1C[Si](C)(C)N[C@@H](CCC(=O)NCCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2348.5Semi standard non polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #1C[Si](C)(C)N[C@@H](CCC(=O)NCCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2319.9Standard non polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #1C[Si](C)(C)N[C@@H](CCC(=O)NCCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2759.9Standard polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #2C[Si](C)(C)OC(=O)CCCN(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C2274.2Semi standard non polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #2C[Si](C)(C)OC(=O)CCCN(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C2301.3Standard non polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #2C[Si](C)(C)OC(=O)CCCN(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3248.3Standard polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #3C[Si](C)(C)OC(=O)CCCNC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2494.3Semi standard non polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #3C[Si](C)(C)OC(=O)CCCNC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2370.7Standard non polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #3C[Si](C)(C)OC(=O)CCCNC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2905.6Standard polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #4C[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O2360.6Semi standard non polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #4C[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O2335.7Standard non polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #4C[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O2938.6Standard polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](CCC(=O)NCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2474.0Semi standard non polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](CCC(=O)NCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2347.0Standard non polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](CCC(=O)NCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2888.4Standard polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #6C[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C2346.8Semi standard non polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #6C[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C2334.0Standard non polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #6C[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C2855.5Standard polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #7C[Si](C)(C)N(CCCC(=O)O)C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2479.1Semi standard non polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #7C[Si](C)(C)N(CCCC(=O)O)C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2394.8Standard non polar33892256
4-(Glutamylamino) butanoate,3TMS,isomer #7C[Si](C)(C)N(CCCC(=O)O)C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3014.3Standard polar33892256
4-(Glutamylamino) butanoate,4TMS,isomer #1C[Si](C)(C)OC(=O)CCCNC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2487.5Semi standard non polar33892256
4-(Glutamylamino) butanoate,4TMS,isomer #1C[Si](C)(C)OC(=O)CCCNC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2396.1Standard non polar33892256
4-(Glutamylamino) butanoate,4TMS,isomer #1C[Si](C)(C)OC(=O)CCCNC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2567.4Standard polar33892256
4-(Glutamylamino) butanoate,4TMS,isomer #2C[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2331.4Semi standard non polar33892256
4-(Glutamylamino) butanoate,4TMS,isomer #2C[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2366.7Standard non polar33892256
4-(Glutamylamino) butanoate,4TMS,isomer #2C[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2532.7Standard polar33892256
4-(Glutamylamino) butanoate,4TMS,isomer #3C[Si](C)(C)OC(=O)CCCN(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2468.5Semi standard non polar33892256
4-(Glutamylamino) butanoate,4TMS,isomer #3C[Si](C)(C)OC(=O)CCCN(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2458.3Standard non polar33892256
4-(Glutamylamino) butanoate,4TMS,isomer #3C[Si](C)(C)OC(=O)CCCN(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2707.4Standard polar33892256
4-(Glutamylamino) butanoate,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCC(=O)N(CCCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2499.3Semi standard non polar33892256
4-(Glutamylamino) butanoate,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCC(=O)N(CCCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2424.1Standard non polar33892256
4-(Glutamylamino) butanoate,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCC(=O)N(CCCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2684.3Standard polar33892256
4-(Glutamylamino) butanoate,5TMS,isomer #1C[Si](C)(C)OC(=O)CCCN(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2488.0Semi standard non polar33892256
4-(Glutamylamino) butanoate,5TMS,isomer #1C[Si](C)(C)OC(=O)CCCN(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2454.8Standard non polar33892256
4-(Glutamylamino) butanoate,5TMS,isomer #1C[Si](C)(C)OC(=O)CCCN(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2435.6Standard polar33892256
4-(Glutamylamino) butanoate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCNC(=O)CC[C@H](N)C(=O)O2517.5Semi standard non polar33892256
4-(Glutamylamino) butanoate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)NCCCC(=O)O2478.5Semi standard non polar33892256
4-(Glutamylamino) butanoate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)NCCCC(=O)O)C(=O)O2549.8Semi standard non polar33892256
4-(Glutamylamino) butanoate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCCC(=O)O)C(=O)CC[C@H](N)C(=O)O2535.6Semi standard non polar33892256
4-(Glutamylamino) butanoate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCNC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2753.7Semi standard non polar33892256
4-(Glutamylamino) butanoate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)NCCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2861.2Semi standard non polar33892256
4-(Glutamylamino) butanoate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCCN(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C2787.8Semi standard non polar33892256
4-(Glutamylamino) butanoate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)NCCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2798.1Semi standard non polar33892256
4-(Glutamylamino) butanoate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N(CCCC(=O)O)[Si](C)(C)C(C)(C)C2749.5Semi standard non polar33892256
4-(Glutamylamino) butanoate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N([C@@H](CCC(=O)NCCCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2926.6Semi standard non polar33892256
4-(Glutamylamino) butanoate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O2848.7Semi standard non polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)NCCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3025.1Semi standard non polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)NCCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2880.0Standard non polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)NCCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2969.2Standard polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCCN(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2934.5Semi standard non polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCCN(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2882.5Standard non polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCCN(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3274.5Standard polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCCNC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3195.5Semi standard non polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCCNC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2916.2Standard non polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCCNC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3036.0Standard polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3066.0Semi standard non polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2870.6Standard non polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3090.8Standard polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)NCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3163.7Semi standard non polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)NCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2899.3Standard non polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)NCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3036.1Standard polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3005.5Semi standard non polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2851.6Standard non polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3046.9Standard polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(CCCC(=O)O)C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3153.5Semi standard non polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(CCCC(=O)O)C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2910.7Standard non polar33892256
4-(Glutamylamino) butanoate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(CCCC(=O)O)C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3124.9Standard polar33892256
4-(Glutamylamino) butanoate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCNC(=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)C3374.8Semi standard non polar33892256
4-(Glutamylamino) butanoate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCNC(=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)C3109.1Standard non polar33892256
4-(Glutamylamino) butanoate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCNC(=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)C2921.6Standard polar33892256
4-(Glutamylamino) butanoate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3194.7Semi standard non polar33892256
4-(Glutamylamino) butanoate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3052.7Standard non polar33892256
4-(Glutamylamino) butanoate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N(CCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2948.5Standard polar33892256
4-(Glutamylamino) butanoate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCCN(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)C3372.0Semi standard non polar33892256
4-(Glutamylamino) butanoate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCCN(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)C3112.5Standard non polar33892256
4-(Glutamylamino) butanoate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCCN(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)C3001.8Standard polar33892256
4-(Glutamylamino) butanoate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N(CCCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3363.3Semi standard non polar33892256
4-(Glutamylamino) butanoate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N(CCCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3090.1Standard non polar33892256
4-(Glutamylamino) butanoate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N(CCCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2995.1Standard polar33892256
4-(Glutamylamino) butanoate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCN(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)C3550.9Semi standard non polar33892256
4-(Glutamylamino) butanoate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCN(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)C3258.7Standard non polar33892256
4-(Glutamylamino) butanoate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCN(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)C2933.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Glutamylamino) butanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ulc-7910000000-b180673c226650030a252016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Glutamylamino) butanoate GC-MS (2 TMS) - 70eV, Positivesplash10-05g3-9623000000-8aa3ee981fb5e1add7642017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Glutamylamino) butanoate 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 - 4-(Glutamylamino) butanoate 10V, Positive-QTOFsplash10-014r-3950000000-9d8d39dc6519b3171e0c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Glutamylamino) butanoate 20V, Positive-QTOFsplash10-000i-6900000000-385a19df9909a7ad79912015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Glutamylamino) butanoate 40V, Positive-QTOFsplash10-0a4u-9100000000-c0d18862069fd0662ee52015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Glutamylamino) butanoate 10V, Negative-QTOFsplash10-001i-0490000000-8d29317946344396fe2e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Glutamylamino) butanoate 20V, Negative-QTOFsplash10-0il0-3940000000-a57dd6eea481f1b935282015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Glutamylamino) butanoate 40V, Negative-QTOFsplash10-0537-9300000000-989347942071d912cb782015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Glutamylamino) butanoate 10V, Positive-QTOFsplash10-0fsr-3590000000-7bb6b7ddd62b988a0e032021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Glutamylamino) butanoate 20V, Positive-QTOFsplash10-0019-9400000000-1884f3bf1a0839dd5d372021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Glutamylamino) butanoate 40V, Positive-QTOFsplash10-053i-9100000000-214041043edf236444ef2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Glutamylamino) butanoate 10V, Negative-QTOFsplash10-03di-2790000000-b44ba12e152e525d33bd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Glutamylamino) butanoate 20V, Negative-QTOFsplash10-0il1-2930000000-5d3c67d257132eddef132021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Glutamylamino) butanoate 40V, Negative-QTOFsplash10-0f8c-9400000000-40c737608034c80a70872021-09-24Wishart 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 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 IDFDB028817
KNApSAcK IDNot Available
Chemspider ID21865667
KEGG Compound IDC15767
BioCyc IDCPD-9000
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23724570
PDB IDNot Available
ChEBI ID49260
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available