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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-11-30 15:51:12 UTC
Update Date2022-09-22 18:34:21 UTC
HMDB IDHMDB0013220
Secondary Accession Numbers
  • HMDB13220
Metabolite Identification
Common NameBeta-Citryl-L-glutamic acid
DescriptionBeta-Citryl-L-glutamic acid, also known as b-citryl-L-glutamate, belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Beta-Citryl-L-glutamic acid.
Structure
Data?1582753101
Synonyms
ValueSource
b-Citryl-L-glutamateGenerator
b-Citryl-L-glutamic acidGenerator
beta-Citryl-L-glutamateGenerator
Β-citryl-L-glutamateGenerator
Β-citryl-L-glutamic acidGenerator
3-(((1,3-Dicarboxypropyl)amino)carbonyl)-3-hydroxy-pentanedioateHMDB
3-(((1,3-Dicarboxypropyl)amino)carbonyl)-3-hydroxy-pentanedioic acidHMDB
beta-Citrylglutamic acidHMDB
2-{[3-carboxy-2-(carboxymethyl)-1,2-dihydroxypropylidene]amino}pentanedioateGenerator
Chemical FormulaC11H15NO10
Average Molecular Weight321.2375
Monoisotopic Molecular Weight321.069595705
IUPAC Name2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanamido]pentanedioic acid
Traditional Name2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanamido]pentanedioic acid
CAS Registry Number69281-09-0
SMILES
OC(=O)CCC(NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChI KeyGAQNUGISBQJMKO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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 ParentGlutamic acid and derivatives
Alternative Parents
Substituents
  • Glutamic acid or derivatives
  • N-acyl-alpha-amino acid
  • Tetracarboxylic acid or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Tertiary alcohol
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility39.5 g/LALOGPS
logP-1.7ALOGPS
logP-2.2ChemAxon
logS-0.91ALOGPS
pKa (Strongest Acidic)2.88ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area198.53 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity63.71 m³·mol⁻¹ChemAxon
Polarizability27.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+173.831661259
DarkChem[M-H]-169.45431661259
DeepCCS[M+H]+166.10530932474
DeepCCS[M-H]-163.74730932474
DeepCCS[M-2H]-196.63330932474
DeepCCS[M+Na]+172.19830932474
AllCCS[M+H]+166.532859911
AllCCS[M+H-H2O]+163.832859911
AllCCS[M+NH4]+169.032859911
AllCCS[M+Na]+169.732859911
AllCCS[M-H]-165.932859911
AllCCS[M+Na-2H]-165.932859911
AllCCS[M+HCOO]-166.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Beta-Citryl-L-glutamic acidOC(=O)CCC(NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O4257.6Standard polar33892256
Beta-Citryl-L-glutamic acidOC(=O)CCC(NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O1962.3Standard non polar33892256
Beta-Citryl-L-glutamic acidOC(=O)CCC(NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O2804.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Beta-Citryl-L-glutamic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O)CC(=O)O)C(=O)O2567.0Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,1TMS,isomer #2C[Si](C)(C)OC(CC(=O)O)(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O2656.7Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,1TMS,isomer #3C[Si](C)(C)OC(=O)CC(O)(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O2570.6Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,1TMS,isomer #4C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(O)(CC(=O)O)CC(=O)O2597.0Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,1TMS,isomer #5C[Si](C)(C)N(C(=O)C(O)(CC(=O)O)CC(=O)O)C(CCC(=O)O)C(=O)O2643.9Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C)C(=O)O2633.5Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #10C[Si](C)(C)OC(=O)CC(O)(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C2639.2Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #11C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(O)(CC(=O)O)CC(=O)O)[Si](C)(C)C2674.0Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O)CC(=O)O[Si](C)(C)C)C(=O)O2562.4Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O)CC(=O)O)C(=O)O[Si](C)(C)C2580.9Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #4C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(O)(CC(=O)O)CC(=O)O)[Si](C)(C)C2633.1Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #5C[Si](C)(C)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O2621.1Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #6C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C2655.9Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #7C[Si](C)(C)OC(CC(=O)O)(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C2691.7Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #8C[Si](C)(C)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O2571.3Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #9C[Si](C)(C)OC(=O)CC(O)(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C2600.6Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O2600.8Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #10C[Si](C)(C)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C2668.8Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #11C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C)[Si](C)(C)C2709.7Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #12C[Si](C)(C)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C2593.9Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #13C[Si](C)(C)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C2618.9Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #14C[Si](C)(C)OC(=O)CC(O)(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2637.2Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2638.4Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C)[Si](C)(C)C2677.8Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #4C[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)C(=O)O2564.2Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2569.7Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(O)(CC(=O)O)CC(=O)O[Si](C)(C)C)[Si](C)(C)C2618.4Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #7C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(O)(CC(=O)O)CC(=O)O)[Si](C)(C)C2632.1Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #8C[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O2603.8Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #9C[Si](C)(C)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C2625.4Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O2593.5Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #10C[Si](C)(C)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2672.8Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #11C[Si](C)(C)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2614.9Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2615.7Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2662.4Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C)[Si](C)(C)C2680.4Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #5C[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2586.4Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #6C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(O)(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)[Si](C)(C)C2615.2Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #7C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(O)(CC(=O)O)CC(=O)O[Si](C)(C)C)[Si](C)(C)C2618.3Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #8C[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C2605.5Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #9C[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C2650.1Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2586.8Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,5TMS,isomer #2C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2621.8Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,5TMS,isomer #3C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2639.2Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,5TMS,isomer #4C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(O)(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)[Si](C)(C)C2581.8Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,5TMS,isomer #5C[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2630.9Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,6TMS,isomer #1C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2621.8Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,6TMS,isomer #1C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2696.7Standard non polar33892256
Beta-Citryl-L-glutamic acid,6TMS,isomer #1C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2902.4Standard polar33892256
Beta-Citryl-L-glutamic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O)CC(=O)O)C(=O)O2848.9Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CC(=O)O)(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O2881.2Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O2855.5Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(O)(CC(=O)O)CC(=O)O2866.5Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)C(O)(CC(=O)O)CC(=O)O)C(CCC(=O)O)C(=O)O2917.1Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O3091.5Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C3113.7Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(O)(CC(=O)O)CC(=O)O)[Si](C)(C)C(C)(C)C3114.5Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3073.9Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O)CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3075.2Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(O)(CC(=O)O)CC(=O)O)[Si](C)(C)C(C)(C)C3105.9Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O3081.1Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C(C)(C)C3099.6Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(CC(=O)O)(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C3139.6Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O3091.9Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3097.8Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O3280.8Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C3317.5Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3336.9Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3305.0Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C3316.4Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3302.5Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3287.5Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3330.3Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3301.5Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3303.4Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(O)(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3316.8Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O)(CC(=O)O)CC(=O)O)[Si](C)(C)C(C)(C)C3306.1Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O3286.1Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3281.8Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O3485.7Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3507.0Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3499.6Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3483.8Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3513.9Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3518.7Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3486.2Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3507.2Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O)(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3497.8Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3468.0Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C3510.1Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3640.7Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3693.9Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3685.3Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3637.5Semi standard non polar33892256
Beta-Citryl-L-glutamic acid,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3689.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Beta-Citryl-L-glutamic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-1930000000-f36ee082e433cc47c6f32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Beta-Citryl-L-glutamic acid GC-MS (5 TMS) - 70eV, Positivesplash10-0006-1091044000-5c7938d4325ca5e19a2e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Beta-Citryl-L-glutamic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Beta-Citryl-L-glutamic 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 - Beta-Citryl-L-glutamic acid 10V, Positive-QTOFsplash10-0udi-0279000000-0341e5d12ae45ccd46e42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 20V, Positive-QTOFsplash10-0kyl-0191000000-8f2b3b25e2d3f53807382017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 40V, Positive-QTOFsplash10-0zi0-3910000000-d1aea0f6b7d0fa748a992017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 10V, Negative-QTOFsplash10-046r-0093000000-8b98b7d8bddbcbc7ee772017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 20V, Negative-QTOFsplash10-0n4i-1492000000-2f8015a18554a6aba01c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 40V, Negative-QTOFsplash10-0zi1-2900000000-787d43df3efaa137c0672017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 10V, Positive-QTOFsplash10-0kk9-0915000000-5775f15ad5559535731b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 20V, Positive-QTOFsplash10-05q9-1900000000-c9df24b02ee4412a97ec2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 40V, Positive-QTOFsplash10-03di-9500000000-729bfe087f2a8cea8a612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 10V, Negative-QTOFsplash10-0fk9-0319000000-d76eb60c6891b086c86e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 20V, Negative-QTOFsplash10-0zpi-0953000000-c7f7e365b997bcdd61fd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 40V, Negative-QTOFsplash10-0a4l-9600000000-552168f199e5be959fd52021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 IDFDB029339
KNApSAcK IDNot Available
Chemspider ID19992713
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21125622
PDB IDNot Available
ChEBI IDNot Available
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