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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:16 UTC
Update Date2023-02-21 17:19:32 UTC
HMDB IDHMDB0030346
Secondary Accession Numbers
  • HMDB30346
Metabolite Identification
Common Name(S)-Actinidine
Description(S)-Actinidine belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group (S)-Actinidine has been detected, but not quantified in, several different foods, such as black tea, kiwis (Actinidia chinensis), fruits, teas (Camellia sinensis), and herbal tea. This could make (S)-actinidine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on (S)-Actinidine.
Structure
Data?1676999972
Synonyms
ValueSource
(7S)-4,7-Dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridineHMDB
6,7-dihydro-4,7-Dimethyl-(S)-5H-2-pyrindineHMDB
ActinidineHMDB
Actinidine hydrochloride, (+)-(R)-isomerMeSH, HMDB
Chemical FormulaC10H13N
Average Molecular Weight147.2169
Monoisotopic Molecular Weight147.104799421
IUPAC Name4,7-dimethyl-5H,6H,7H-cyclopenta[c]pyridine
Traditional Name4,7-dimethyl-5H,6H,7H-cyclopenta[c]pyridine
CAS Registry Number524-03-8
SMILES
CC1CCC2=C(C)C=NC=C12
InChI Identifier
InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3
InChI KeyZHQQRIUYLMXDPP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Methylpyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point223.23 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility2648 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.635 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.53 g/LALOGPS
logP2.85ALOGPS
logP2.56ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)6.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.37 m³·mol⁻¹ChemAxon
Polarizability17.35 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.59931661259
DarkChem[M-H]-129.31631661259
DeepCCS[M-2H]-169.13330932474
DeepCCS[M+Na]+144.51430932474
AllCCS[M+H]+129.532859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-134.432859911
AllCCS[M+Na-2H]-135.432859911
AllCCS[M+HCOO]-136.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-ActinidineCC1CCC2=C(C)C=NC=C121714.8Standard polar33892256
(S)-ActinidineCC1CCC2=C(C)C=NC=C121282.1Standard non polar33892256
(S)-ActinidineCC1CCC2=C(C)C=NC=C121296.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-Actinidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ls-0900000000-9dd6cee51fead7563c9b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-Actinidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-Actinidine 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 - (S)-Actinidine 10V, Positive-QTOFsplash10-0002-0900000000-96c0eac3aa6e0b53eda42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Actinidine 20V, Positive-QTOFsplash10-0002-0900000000-abaea544aa4e0d3863f32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Actinidine 40V, Positive-QTOFsplash10-0zfu-9500000000-e707ec14de56ef0beb782016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Actinidine 10V, Negative-QTOFsplash10-0002-0900000000-83cd258222581160ab1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Actinidine 20V, Negative-QTOFsplash10-0002-0900000000-585b50f9ce09006b3f7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Actinidine 40V, Negative-QTOFsplash10-00ls-2900000000-d8c39ab190dc281d7a352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Actinidine 10V, Negative-QTOFsplash10-0002-0900000000-275b1c91e27cb2fd92672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Actinidine 20V, Negative-QTOFsplash10-0002-0900000000-275b1c91e27cb2fd92672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Actinidine 40V, Negative-QTOFsplash10-0006-0900000000-07f259413e7871b547962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Actinidine 10V, Positive-QTOFsplash10-0002-0900000000-914f577946648e5d41242021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Actinidine 20V, Positive-QTOFsplash10-0002-2900000000-49c8435e2adf3a7ea17e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Actinidine 40V, Positive-QTOFsplash10-000x-9600000000-262b8f64323189fae9022021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB002190
KNApSAcK IDC00001961
Chemspider ID2769415
KEGG Compound IDC09910
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3530562
PDB IDNot Available
ChEBI ID2443
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1603911
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .