Showing Compound Card for Tetrahydrodipicolinate (CDB005030)

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Record Information
Version1.0
Created at2020-04-17 19:02:11 UTC
Updated at2020-11-18 16:39:13 UTC
CannabisDB IDCDB005030
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTetrahydrodipicolinate
DescriptionTetrahydrodipicolinate is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
L-2,3,4,5-Tetrahydrodipicolinic acidChEBI
Delta1-Piperidine-2,6-dicarboxylateKegg
L-2,3,4,5-TetrahydrodipicolinateKegg
(S)-2,3,4,5-Tetrahydropyridine-2,6-dicarboxylateKegg
delta1-Piperidine-2,6-dicarboxylic acidGenerator
Δ1-piperidine-2,6-dicarboxylateGenerator
Δ1-piperidine-2,6-dicarboxylic acidGenerator
(S)-2,3,4,5-Tetrahydropyridine-2,6-dicarboxylic acidGenerator
Tetrahydrodipicolinic acidGenerator
(S)-2,3,4,5-TetrahydrodipicolinateHMDB
(2S)-2,3,4,5-Tetrahydro-2,6-pyridinedicarboxylic acidHMDB
(2S)-2,3,4,5-Tetrahydropyridine-2,6-dicarboxylic acidHMDB
2,3,4,5-Tetrahydro-2,6-pyridinedicarboxylic acidHMDB
2,3,4,5-TetrahydrodipicolinateHMDB
Chemical FormulaC7H9NO4
Average Molecular Weight171.15
Monoisotopic Molecular Weight171.0532
IUPAC Name(2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid
Traditional Name(2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid
CAS Registry Number4226-22-6
SMILES
OC(=O)[C@@H]1CCCC(=N1)C(O)=O
InChI Identifier
InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1
InChI KeyCXMBCXQHOXUCEO-BYPYZUCNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Tetrahydropyridine
  • Dicarboxylic acid or derivatives
  • Hydropyridine
  • Ketimine
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.18ALOGPS
logP0.66ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.28ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.96 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.27 m³·mol⁻¹ChemAxon
Polarizability15.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTetrahydrodipicolinate, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTetrahydrodipicolinate, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTetrahydrodipicolinate, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTetrahydrodipicolinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0900000000-da720873b06552234c072019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2900000000-795238293b624b7754b82019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-9100000000-52c53a800e3f0f4aa67f2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-aaae2155691750a1b4a72019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-0900000000-29346be76a89370b70ef2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003u-9300000000-2c21978c9b0481febd4b2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fi0-0900000000-115f35527d52e48ed44e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-6fd7171857d8a9a1e6b12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-e93b7fee81fd12616b302021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05i0-0900000000-c27405df4a81f621a3b02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2900000000-669ece578275242063ef2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100000000-7ac18c5b51aca55459852021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0012289
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00007502
Chemspider ID389168
KEGG Compound IDC03972
BioCyc IDDELTA1-PIPERIDEINE-2-6-DICARBOXYLATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440179
PDB IDNot Available
ChEBI ID864
References
General ReferencesNot Available