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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:29:44 UTC
Update Date2021-09-24 09:29:44 UTC
HMDB IDHMDB0304400
Secondary Accession NumbersNone
Metabolite Identification
Common NameL-arogenate
Description2-amino-3-(1-carboxy-4-hydroxycyclohexa-2,5-dien-1-yl)propanoate belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on 2-amino-3-(1-carboxy-4-hydroxycyclohexa-2,5-dien-1-yl)propanoate.
Structure
Thumb
Synonyms
ValueSource
2-Amino-3-(1-carboxy-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acidGenerator
L-Arogenic acidGenerator
Chemical FormulaC10H12NO5
Average Molecular Weight226.209
Monoisotopic Molecular Weight226.07209607
IUPAC Name1-(2-azaniumyl-2-carboxylatoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate
Traditional Name1-(2-ammonio-2-carboxylatoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate
CAS Registry NumberNot Available
SMILES
[NH3+]C(CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O
InChI Identifier
InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1
InChI KeyMIEILDYWGANZNH-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid salt
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid
  • Alcohol
  • Organic nitrogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic anion
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP-1.7ALOGPS
logP-3.1ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.96ChemAxon
pKa (Strongest Basic)9.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area128.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity88.93 m³·mol⁻¹ChemAxon
Polarizability20.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+147.57232859911
AllCCS[M+H-H2O]+143.76832859911
AllCCS[M+Na]+152.12732859911
AllCCS[M+NH4]+151.10932859911
AllCCS[M-H]-145.33332859911
AllCCS[M+Na-2H]-145.35832859911
AllCCS[M+HCOO]-145.48232859911
DeepCCS[M+H]+150.3530932474
DeepCCS[M-H]-147.99230932474
DeepCCS[M-2H]-180.94230932474
DeepCCS[M+Na]+157.29330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-arogenate 10V, Negative-QTOFsplash10-0a4i-0590000000-57ed19e68ea1cd082e812019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-arogenate 20V, Negative-QTOFsplash10-0c00-2940000000-cf698c776216b53fa81d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-arogenate 40V, Negative-QTOFsplash10-00di-9500000000-a995f5bbd89011df13762019-02-23Wishart 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 IDFDB030956
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74413465
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