Hygrine (CHEM026213)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:51:40 UTC
Update Date2016-11-09 01:18:13 UTC
Accession NumberCHEM026213
Identification
Common NameHygrine
ClassSmall Molecule
DescriptionA 1-(1-methylpyrrolidin-2-yl)acetone that has R configuration. It is a pyrrolidine alkaloid found in the coca plant, Erythroxylum coca.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(+)-HygrineChEBI
(+)-N-Methyl-2-acetonylpyrrolidineChEBI
(R)-(+)-HygrineChEBI
(R)-1-(1-Methyl-2-pyrrolidinyl)-2-propanoneChEBI
(R)-HygrineChEBI
1-[(2R)-1-Methylpyrrolidin-2-yl]acetoneChEBI
Hygrine, 2-(14)C-labeled, (+-)-isomerMeSH
1-[(2R)-1-Methyl-2-pyrrolidinyl]-2-propanonePhytoBank
D-(+)-HygrinePhytoBank
Chemical FormulaC8H15NO
Average Molecular Mass141.211 g/mol
Monoisotopic Mass141.115 g/mol
CAS Registry NumberNot Available
IUPAC Name1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one
Traditional Name(+)-hygrine
SMILESCN1CCC[C@@H]1CC(C)=O
InChI IdentifierInChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1
InChI KeyADKXZIOQKHHDNQ-MRVPVSSYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassNot Available
Sub ClassNot Available
Direct ParentAlkaloids and derivatives
Alternative Parents
Substituents
  • Alkaloid or derivatives
  • Beta-aminoketone
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Ketone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Organoheterocyclic compound
  • Azacycle
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility279 g/LALOGPS
logP0.71ALOGPS
logP0.7ChemAxon
logS0.3ALOGPS
pKa (Strongest Acidic)18.54ChemAxon
pKa (Strongest Basic)9.27ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.53 m³·mol⁻¹ChemAxon
Polarizability16.35 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0900000000-d869c1a4797976695581Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0089-9700000000-10a0f5f6ec12b82bbc5fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-11af857a1c0e2b5d6a31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-ef10ea96abb9f75c99d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-4900000000-18db06f2c75c67b5525bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-f64616ba0c2529a37c01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001m-9700000000-a3c1279a33df8d5e2cf6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dm-9600000000-96c2c9e3b3d5116e4e3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-9000000000-0e31ffa5e8b035e86505Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9200000000-ca70525d71e29bac3b62Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9300000000-f1a5136f1fa6b0a91257Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-a9f3c2e655c95c67e4abSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0302902
FooDB IDFDB006790
Phenol Explorer IDNot Available
KNApSAcK IDC00002046
BiGG IDNot Available
BioCyc IDCPD-7995
METLIN IDNot Available
PDB IDNot Available
Wikipedia Linkhygrine
Chemspider ID389762
ChEBI ID46750
PubChem Compound IDNot Available
Kegg Compound IDC06179
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16901174
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18224841
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22644
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24203138
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24656326
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=5886264
7.