Showing Compound Card for Taurine (CDB006321)

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Record Information
Version1.0
Created at2020-09-11 15:49:00 UTC
Updated at2022-12-13 23:36:23 UTC
CannabisDB IDCDB006321
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTaurine
DescriptionTaurine, also known as 2-sulfoethylamine or taufon, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Taurine is a very strong basic compound (based on its pKa). Taurine exists in all living species, ranging from bacteria to humans. It is a naturally occurring amino acid derived from methionine and cysteine metabolism. Within humans, taurine participates in a number of enzymatic reactions. In particular, chenodeoxycholoyl-CoA and taurine can be converted into taurochenodesoxycholic acid through the action of the enzyme bile acid-coa:amino acid N-acyltransferase. In addition, choloyl-CoA and taurine can be converted into taurocholic acid; which is mediated by the enzyme bile acid-coa:amino acid N-acyltransferase. In humans, taurine is involved in cerebrotendinous xanthomatosis (ctx). Taurine is a bitter and bland tasting compound. Outside of the human body, Taurine is found, on average, in the highest concentration within a few different foods, such as milk (cow), oats, and wheats and in a lower concentration in spinachs, yellow wax beans, and barley. Taurine has also been detected, but not quantified in, several different foods, such as cow milks, irish moss, parsley, cow milks, and cow milks. This could make taurine a potential biomarker for the consumption of these foods. Taurine is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Aminoethanesulfonic acidChEBI
2-Aminoethyl sulfonateChEBI
Aminoethylsulfonic acidChEBI
beta-Aminoethylsulfonic acidChEBI
2-AminoethanesulfonateGenerator
2-AminoethanesulphonateGenerator
2-Aminoethanesulphonic acidGenerator
2-Aminoethyl sulfonic acidGenerator
2-Aminoethyl sulphonateGenerator
2-Aminoethyl sulphonic acidGenerator
AminoethylsulfonateGenerator
AminoethylsulphonateGenerator
Aminoethylsulphonic acidGenerator
b-AminoethylsulfonateGenerator
b-Aminoethylsulfonic acidGenerator
b-AminoethylsulphonateGenerator
b-Aminoethylsulphonic acidGenerator
beta-AminoethylsulfonateGenerator
beta-AminoethylsulphonateGenerator
beta-Aminoethylsulphonic acidGenerator
Β-aminoethylsulfonateGenerator
Β-aminoethylsulfonic acidGenerator
Β-aminoethylsulphonateGenerator
Β-aminoethylsulphonic acidGenerator
1-Aminoethane-2-sulfonateHMDB
1-Aminoethane-2-sulfonic acidHMDB
2-AminoethylsulfonateHMDB
2-Aminoethylsulfonic acidHMDB
2-SulfoethylamineHMDB
Taurine hydrochlorideHMDB
Taurine zinc salt (2:1)HMDB
Taurine, monopotassium saltHMDB
TaufonHMDB
TauphonHMDB
Chemical FormulaC2H7NO3S
Average Molecular Weight125.147
Monoisotopic Molecular Weight125.014663785
IUPAC Name2-aminoethane-1-sulfonic acid
Traditional Nametaurine
CAS Registry NumberNot Available
SMILES
NCCS(O)(=O)=O
InChI Identifier
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
InChI KeyXOAAWQZATWQOTB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.2ALOGPS
logP-2.6ChemAxon
logS-0.08ALOGPS
pKa (Strongest Acidic)-1.5ChemAxon
pKa (Strongest Basic)9.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity24.61 m³·mol⁻¹ChemAxon
Polarizability10.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0036-9000000000-a96a1a8b53b1b556f6ca2014-09-20View Spectrum
GC-MSTaurine, 3 TMS, GC-MS Spectrumsplash10-0032-1901000000-5373a9d32fa1f29b8012Spectrum
GC-MSTaurine, non-derivatized, GC-MS Spectrumsplash10-0032-0901000000-f7cf5a7ef7741fe71454Spectrum
GC-MSTaurine, 3 TMS, GC-MS Spectrumsplash10-00di-9802000000-c315203efd199b1871e7Spectrum
GC-MSTaurine, non-derivatized, GC-MS Spectrumsplash10-0032-1901000000-5373a9d32fa1f29b8012Spectrum
GC-MSTaurine, non-derivatized, GC-MS Spectrumsplash10-0032-0901000000-f7cf5a7ef7741fe71454Spectrum
GC-MSTaurine, non-derivatized, GC-MS Spectrumsplash10-00di-9802000000-c315203efd199b1871e7Spectrum
GC-MSTaurine, non-derivatized, GC-MS Spectrumsplash10-0f9t-0902000000-41e2bea3bce85bb00386Spectrum
GC-MSTaurine, non-derivatized, GC-MS Spectrumsplash10-0f9t-0902000000-41e2bea3bce85bb00386Spectrum
Predicted GC-MSTaurine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000x-9000000000-fc8f496bf8d00c37dd84Spectrum
Predicted GC-MSTaurine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negativesplash10-006t-0890202100-ef2de9b47cafa707f7892012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negativesplash10-004i-9300000000-530438ccab9f22503af52012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negativesplash10-00di-0900000000-ad642e440d924dfd8e202012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negativesplash10-006t-0097000000-24cfd722ea30b6a3b22d2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negativesplash10-006t-0790202100-45d57f0101d4cefbc9812012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negativesplash10-004i-9300000000-bd1f04d82f9e675f23032012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negativesplash10-00di-0900000000-d411fff703670832e4452012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negativesplash10-006t-0098000000-c86b66ff71cff513520f2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-00di-0900000000-31f44189a2671cf5d2e92012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-00e9-6900000000-cc7fe1badfe13959526d2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-001i-9000000000-ae6465f92e91cfad72762012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-001i-9000000000-af0ea33a51fe79abee002012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negativesplash10-001i-9000000000-27d6c7ae55f73bb21b3c2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-0900000000-31f44189a2671cf5d2e92017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00e9-6900000000-cc7fe1badfe13959526d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-9000000000-ae6465f92e91cfad72762017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-9000000000-af0ea33a51fe79abee002017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-9000000000-27d6c7ae55f73bb21b3c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-004i-9300000000-530438ccab9f22503af52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-00di-0900000000-ad642e440d924dfd8e202017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-006t-0097000000-e6d9cd15ddc56b10a1c62017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-004i-9300000000-bd1f04d82f9e675f23032017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-00di-0900000000-d411fff703670832e4452017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-006t-0098000000-c86b66ff71cff513520f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , negativesplash10-00di-4900000000-9793e5415fbc98c192052017-09-14View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 125 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 90 MHz, DMSO-d6, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, experimental)Spectrum
2D NMR[1H, 1H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Cannabis CultivarStatusValueReferenceDetails
Alien DawgDetected and Quantified0.00294 mg/g dry wt
    • David S. Wishart,...
 details
GabriolaDetected and Quantified0.00117 mg/g dry wt
    • David S. Wishart,...
 details
Island HoneyDetected and Quantified0.00202 mg/g dry wt
    • David S. Wishart,...
 details
QuadraDetected and Quantified0.00473 mg/g dry wt
    • David S. Wishart,...
 details
Sensi StarDetected and Quantified0.00372 mg/g dry wt
    • David S. Wishart,...
 details
Tangerine DreamDetected and Quantified0.000537 mg/g dry wt
    • David S. Wishart,...
 details
HMDB IDHMDB0000251
DrugBank IDDB01956
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003191
KNApSAcK IDC00048188
Chemspider ID1091
KEGG Compound IDC00245
BioCyc IDTAURINE
BiGG ID34373
Wikipedia LinkTaurine
METLIN ID31
PubChem Compound1123
PDB IDNot Available
ChEBI ID15891
References
General ReferencesNot Available