Record Information
Version1.0
Creation date2010-04-08 22:09:52 UTC
Update date2019-11-26 03:05:38 UTC
Primary IDFDB011871
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(2R,4S)-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid
DescriptionL-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid has been detected, but not quantified in, fruits. This could make L-cis-4-(hydroxymethyl)-2-pyrrolidinecarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid.
CAS Number2370-39-0
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility119 g/LALOGPS
logP-3ALOGPS
logP-3.6ChemAxon
logS-0.09ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
pKa (Strongest Basic)10.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity34.37 m³·mol⁻¹ChemAxon
Polarizability14.44 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H11NO3
IUPAC name4-(hydroxymethyl)pyrrolidine-2-carboxylic acid
InChI IdentifierInChI=1S/C6H11NO3/c8-3-4-1-5(6(9)10)7-2-4/h4-5,7-8H,1-3H2,(H,9,10)
InChI KeyCISMGNUPDUKNQK-UHFFFAOYSA-N
Isomeric SMILESOCC1CNC(C1)C(O)=O
Average Molecular Weight145.1564
Monoisotopic Molecular Weight145.073893223
Classification
Description Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline 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 ParentProline and derivatives
Alternative Parents
Substituents
  • Proline or derivatives
  • Alpha-amino acid
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • 1,3-aminoalcohol
  • Pyrrolidine
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Organoheterocyclic compound
  • Azacycle
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Amine
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSL-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fr-9200000000-2a1580af1c232f4f6daaSpectrum
Predicted GC-MSL-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-5940000000-4898eb23009ece0b6862Spectrum
Predicted GC-MSL-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSL-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-1900000000-d29a75edb8a60a06799d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fc0-5900000000-b592fa11f03bcef83b162015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05ur-9000000000-a0de7a71011aa64887962015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-a3bbfa561d7434411a892015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gxy-5900000000-dd61f1404df03d98461d2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01bl-9000000000-d3e11f174bedfc496d592015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6t-1900000000-d84c7d91d490c50ccd9f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9300000000-ab1f7e84cbcdb0bfaa9e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9000000000-e4db23b93ff60c813d7e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-688d24cc7231a70a9a642021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01oy-8900000000-d16b961ff0cc13154a5c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-7c7c5ae38f19ef6dfd192021-09-24View Spectrum
NMRNot Available
ChemSpider ID4476900
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5318294
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29425
CRC / DFC (Dictionary of Food Compounds) IDGXT34-U:HBJ27-J
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference