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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-05-30 20:55:55 UTC
HMDB IDHMDB0000251
Secondary Accession Numbers
  • HMDB00251
Metabolite Identification
Common NameTaurine
DescriptionTaurine is a sulfur amino acid like methionine, cystine, cysteine, and homocysteine. It is a lesser-known amino acid because it is not incorporated into the structural building blocks of protein. Yet taurine is an essential amino acid in pre-term and newborn infants of humans and many other species. Adults can synthesize their own taurine, yet are probably dependent, in part, on dietary taurine. Taurine is abundant in the brain, heart, breast, gallbladder, and kidney and has important roles in health and disease in these organs. Taurine has many diverse biological functions including serving as a neurotransmitter in the brain, a stabilizer of cell membranes, and a facilitator in the transport of ions such as sodium, potassium, calcium, and magnesium. Taurine is highly concentrated in animal and fish protein, which are good sources of dietary taurine. It can be synthesized by the body from cysteine when vitamin B6 is present. Deficiency of taurine occurs in premature infants, neonates fed formula milk, and various disease states. Several inborn errors of taurine metabolism have been described. Perry syndrome is an unusual neuropsychiatric disorder inherited in an autosomal dominant fashion through three generations of a family. Symptoms began late in the fifth decade in 6 affected persons and death occurred after 4 to 6 years. The earliest and most prominent symptom was mental depression that was not responsive to antidepressant drugs or electroconvulsive therapy. Sleep disturbances, exhaustion, and marked weight loss were features. Parkinsonism developed later, and respiratory failure occurred terminally (OMIM: 168605 ). Hypertaurinuric cardiomyopathy describes congestive cardiomyopathy and markedly elevated urinary taurine levels (about 5 times normal). Other family members had late or holosystolic mitral valve prolapse and elevated urinary taurine values (about 2.5 times normal). In two with mitral valve prolapse, congestive cardiomyopathy eventually developed while the amounts of urinary taurine doubled (OMIM: 145350 ). Taurine, after GABA, is the second most important inhibitory neurotransmitter in the brain. Its inhibitory effect is one source of taurine's anticonvulsant and antianxiety properties. It also lowers glutamic acid in the brain, and preliminary clinical trials suggest taurine may be useful in some forms of epilepsy. Taurine in the brain is usually associated with zinc or manganese. The amino acids alanine and glutamic acid, as well as pantothenic acid, inhibit taurine metabolism while vitamins A and B6, zinc, and manganese help build taurine. Cysteine and B6 are the nutrients most directly involved in taurine synthesis. Taurine levels have been found to decrease significantly in many depressed patients. One reason that the findings are not entirely clear is that taurine is often elevated in the blood of epileptics who need it. It is often difficult to distinguish compensatory changes in human biochemistry from true metabolic or deficiency disease. Low levels of taurine are found in retinitis pigmentosa. Taurine deficiency in experimental animals produces degeneration of light-sensitive cells. Therapeutic applications of taurine to eye disease are likely to be forthcoming. Taurine has many important metabolic roles. Supplements can stimulate prolactin and insulin release. The parathyroid gland makes a peptide hormone called glutataurine (glutamic acid-taurine), which further demonstrates taurine's role in endocrinology. Taurine increases bilirubin and cholesterol excretion in bile, critical to normal gallbladder function. It seems to inhibit the effect of morphine and potentiates the effects of opiate antagonists. Low plasma taurine levels have been found in a variety of conditions, i.e. depression, hypertension, hypothyroidism, gout, institutionalized patients, infertility, obesity, kidney failure, and others (http://www.dcnutrition.com/AminoAcids/). Moreover, taurine is found to be associated with maple syrup urine disease, which is an inborn error of metabolism.
Structure
Data?1676999679
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 Number107-35-7
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
Physiological effect
Disposition
Biological locationRoute of exposureSource
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point300 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility80.7 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Astarita_neg118.030932474
[M-H]-MetCCS_test_neg116.430932474
[M+H]+Astarita_pos124.030932474
[M-H]-Not Available117.9http://allccs.zhulab.cn/database/detail?ID=AllCCS00000083
[M+H]+Not Available134.3http://allccs.zhulab.cn/database/detail?ID=AllCCS00000083
Predicted Molecular Properties
PropertyValueSource
Water Solubility105 g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+123.48931661259
DarkChem[M-H]-115.88831661259
AllCCS[M+H]+129.7532859911
AllCCS[M-H]-125.91232859911
DeepCCS[M+H]+131.11530932474
DeepCCS[M-H]-128.31530932474
DeepCCS[M-2H]-164.56430932474
DeepCCS[M+Na]+139.17430932474
AllCCS[M+H]+129.732859911
AllCCS[M+H-H2O]+125.632859911
AllCCS[M+NH4]+133.632859911
AllCCS[M+Na]+134.732859911
AllCCS[M-H]-125.932859911
AllCCS[M+Na-2H]-129.932859911
AllCCS[M+HCOO]-134.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TaurineNCCS(O)(=O)=O1952.2Standard polar33892256
TaurineNCCS(O)(=O)=O1037.3Standard non polar33892256
TaurineNCCS(O)(=O)=O1310.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Taurine,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCN1360.8Semi standard non polar33892256
Taurine,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCN1203.6Standard non polar33892256
Taurine,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCN2301.2Standard polar33892256
Taurine,1TMS,isomer #2C[Si](C)(C)NCCS(=O)(=O)O1497.7Semi standard non polar33892256
Taurine,1TMS,isomer #2C[Si](C)(C)NCCS(=O)(=O)O1243.5Standard non polar33892256
Taurine,1TMS,isomer #2C[Si](C)(C)NCCS(=O)(=O)O2483.3Standard polar33892256
Taurine,2TMS,isomer #1C[Si](C)(C)NCCS(=O)(=O)O[Si](C)(C)C1540.6Semi standard non polar33892256
Taurine,2TMS,isomer #1C[Si](C)(C)NCCS(=O)(=O)O[Si](C)(C)C1435.2Standard non polar33892256
Taurine,2TMS,isomer #1C[Si](C)(C)NCCS(=O)(=O)O[Si](C)(C)C1911.2Standard polar33892256
Taurine,2TMS,isomer #2C[Si](C)(C)N(CCS(=O)(=O)O)[Si](C)(C)C1615.4Semi standard non polar33892256
Taurine,2TMS,isomer #2C[Si](C)(C)N(CCS(=O)(=O)O)[Si](C)(C)C1569.6Standard non polar33892256
Taurine,2TMS,isomer #2C[Si](C)(C)N(CCS(=O)(=O)O)[Si](C)(C)C2257.4Standard polar33892256
Taurine,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCN([Si](C)(C)C)[Si](C)(C)C1691.7Semi standard non polar33892256
Taurine,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCN([Si](C)(C)C)[Si](C)(C)C1721.0Standard non polar33892256
Taurine,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCN([Si](C)(C)C)[Si](C)(C)C1856.3Standard polar33892256
Taurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN1610.0Semi standard non polar33892256
Taurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN1513.1Standard non polar33892256
Taurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN2465.1Standard polar33892256
Taurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCS(=O)(=O)O1739.5Semi standard non polar33892256
Taurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCS(=O)(=O)O1557.3Standard non polar33892256
Taurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCS(=O)(=O)O2600.5Standard polar33892256
Taurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C2007.6Semi standard non polar33892256
Taurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C2003.1Standard non polar33892256
Taurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C2082.9Standard polar33892256
Taurine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C2097.0Semi standard non polar33892256
Taurine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C2091.3Standard non polar33892256
Taurine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C2299.9Standard polar33892256
Taurine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2354.3Semi standard non polar33892256
Taurine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2517.2Standard non polar33892256
Taurine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2121.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Taurine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-0032-1901000000-5373a9d32fa1f29b80122014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Taurine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0032-0901000000-f7cf5a7ef7741fe714542014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Taurine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-00di-9802000000-c315203efd199b1871e72014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Taurine GC-EI-TOF (Non-derivatized)splash10-0032-1901000000-5373a9d32fa1f29b80122017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Taurine GC-EI-TOF (Non-derivatized)splash10-0032-0901000000-f7cf5a7ef7741fe714542017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Taurine GC-EI-TOF (Non-derivatized)splash10-00di-9802000000-c315203efd199b1871e72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Taurine GC-EI-TOF (Non-derivatized)splash10-0f9t-0902000000-41e2bea3bce85bb003862017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Taurine GC-EI-TOF (Non-derivatized)splash10-0f9t-0902000000-41e2bea3bce85bb003862017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9000000000-fc8f496bf8d00c37dd842016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0036-9000000000-a96a1a8b53b1b556f6ca2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-006t-0890202100-ef2de9b47cafa707f7892012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-004i-9300000000-530438ccab9f22503af52012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-00di-0900000000-ad642e440d924dfd8e202012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-006t-0097000000-24cfd722ea30b6a3b22d2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-006t-0790202100-45d57f0101d4cefbc9812012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-004i-9300000000-bd1f04d82f9e675f23032012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-00di-0900000000-d411fff703670832e4452012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-006t-0098000000-c86b66ff71cff513520f2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-00di-0900000000-31f44189a2671cf5d2e92012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-00e9-6900000000-cc7fe1badfe13959526d2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-001i-9000000000-ae6465f92e91cfad72762012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-001i-9000000000-af0ea33a51fe79abee002012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOFsplash10-001i-9000000000-27d6c7ae55f73bb21b3c2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-QQ , negative-QTOFsplash10-00di-0900000000-31f44189a2671cf5d2e92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-QQ , negative-QTOFsplash10-00e9-6900000000-cc7fe1badfe13959526d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-QQ , negative-QTOFsplash10-001i-9000000000-ae6465f92e91cfad72762017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-QQ , negative-QTOFsplash10-001i-9000000000-af0ea33a51fe79abee002017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-QQ , negative-QTOFsplash10-001i-9000000000-27d6c7ae55f73bb21b3c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-ITFT , negative-QTOFsplash10-004i-9300000000-530438ccab9f22503af52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-ITFT , negative-QTOFsplash10-00di-0900000000-ad642e440d924dfd8e202017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-ITFT , negative-QTOFsplash10-006t-0097000000-e6d9cd15ddc56b10a1c62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-ITFT , negative-QTOFsplash10-004i-9300000000-bd1f04d82f9e675f23032017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-ITFT , negative-QTOFsplash10-00di-0900000000-d411fff703670832e4452017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine LC-ESI-ITFT , negative-QTOFsplash10-006t-0098000000-c86b66ff71cff513520f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Taurine , negative-QTOFsplash10-00di-4900000000-9793e5415fbc98c192052017-09-14HMDB team, MONAView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart 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+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
  • Extracellular
  • Peroxisome
Biospecimen Locations
  • Bile
  • Blood
  • Breast Milk
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Brain
  • Epidermis
  • Erythrocyte
  • Fibroblasts
  • Intestine
  • Kidney
  • Leukocyte
  • Liver
  • Neuron
  • Pancreas
  • Placenta
  • Platelet
  • Prostate
  • Retina
  • Skeletal Muscle
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BileDetected and Quantified>10 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0-360 uMInfant (0-1 year old)BothNormal
    • Clinical and Labo...
details
BloodDetected and Quantified55.0 (42.0-69.0) uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified61 +/- 17 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified42 +/- 12 uMAdult (>18 years old)FemaleNormal details
BloodDetected and Quantified104.0 +/- 62.0 uMChildren (1-13 years old)MaleNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified162.0 +/- 60.0 uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified141.0 +/- 57.0 uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified140 +/- 40 uMAdult (>18 years old)Female
Normal
details
BloodDetected and Quantified70.00-170.0 uMAdult (>18 years old)Both
Normal
details
BloodDetected and Quantified93.0 +/- 35.7 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified152.1(113.7-179.8) uMChildren (1-13 uears old)Both
Normal
details
BloodDetected and Quantified91.0 +/- 3.0 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified61.0 +/- 17.0 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified42.0 +/- 12.0 uMAdult (>18 years old)FemaleNormal details
BloodDetected and Quantified19-265 uMNewborn (0-30 days old)Both
Normal
    • BC Children's Hos...
details
BloodDetected and Quantified19-190 uMInfant (1 - 3 months old)Both
Normal
    • BC Children's Hos...
details
BloodDetected and Quantified10-97 uMChildren (3 months - 6 years old)Both
Normal
    • BC Children's Hos...
details
BloodDetected and Quantified0-240 uMChildren (6 - 18 years old)Both
Normal
    • BC Children's Hos...
details
Breast MilkDetected and Quantified190 +/- 66.6 uMAdult (>18 years old)Female
Normal
details
Cerebrospinal Fluid (CSF)Detected and Quantified6.6 +/- 1.7 uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
details
Cerebrospinal Fluid (CSF)Detected and Quantified8.24 (5.48-11.0) uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified13.4 +/- 2.7 uMAdult (>18 years old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified8.4 +/- 2.0 uMAdult (>18 years old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified5.5 +/- 1.5 uMAdult (>18 years old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0-16 uMChildren (0 - 10 years old)Both
Normal
    • BC Children's Hos...
details
Cerebrospinal Fluid (CSF)Detected and Quantified0-14 uMAdolescent (>11 years old)Both
Normal
    • BC Children's Hos...
details
Cerebrospinal Fluid (CSF)Detected and Quantified5.87 +/- 0.63 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified5.3 +/- 2.2 uMNot SpecifiedNot SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedBoth
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected and Quantified140 +/- 290 nmol/g wet fecesAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedNormal details
FecesDetected and Quantified10 +/- 10 nmol/g wet fecesAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
SalivaDetected and Quantified40.1 +/- 24.5 uMAdult (>18 years old)Male
Normal
    • Sugimoto et al. (...
details
SalivaDetected and Quantified105.56 +/- 56.53 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
details
SalivaDetected and Quantified57.8 +/- 24.3 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
details
SalivaDetected and Quantified52 (10-268) uMAdult (>18 years old)Male
Normal
details
SalivaDetected and Quantified66 (1-171) uMAdult (>18 years old)Male
Normal
details
SalivaDetected and Quantified45 (<1-184) uMAdult (>18 years old)Male
Normal
details
SalivaDetected and Quantified25 (<1-69) uMAdult (>18 years old)Female
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected and Quantified1-418 uMAdult (>18 years old)Male
normal
details
SalivaDetected and Quantified1-56 uMAdult (>18 years old)Male
normal
details
UrineDetected and Quantified350.49 +/- 192.20 umol/mmol creatinineNewborn (0-30 days old)Both
Normal
details
UrineDetected and Quantified463.55 +/- 214.81 umol/mmol creatinineNewborn (0-30 days old)Both
Normal
details
UrineDetected and Quantified520.08 +/- 293.96 umol/mmol creatinineNewborn (0-30 days old)Both
Normal
details
UrineDetected and Quantified54.7 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified74.64-2841 umol/mmol creatinineNewborn (0-30 days old)BothNormal details
UrineDetected and Quantified1114 +/- 761.3 umol/mmol creatinineNewborn (0-30 days old)FemaleNormal details
UrineDetected and Quantified6.45-252.82 umol/mmol creatinineAdolescent (13-18 years old)Not SpecifiedNormal details
UrineDetected and Quantified1042 +/- 591.5 umol/mmol creatinineNewborn (0-30 days old)MaleNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
UrineDetected and Quantified4.00-159.98 umol/mmol creatinineAdult (>18 years old)BothNormal
    • David F. Putnam C...
details
UrineDetected and Quantified2.71-173.18 umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified4.18-938.73 umol/mmol creatinineInfant (0-1 year old)Not SpecifiedNormal details
UrineDetected and Quantified8.37 - 293.50 umol/mmol creatinineNewborn (0-30 days old)Both
Normal
    • BC Children's Hos...
details
UrineDetected and Quantified5.65 - 124.48 umol/mmol creatinineInfant (1 - 6 months old)Both
Normal
    • BC Children's Hos...
details
UrineDetected and Quantified9.72 - 158.62 umol/mmol creatinineInfant (6 months - <1 year old)Both
Normal
    • BC Children's Hos...
details
UrineDetected and Quantified13.57 - 205.77 umol/mmol creatinineChildren (1 - 2 years old)Both
Normal
    • BC Children's Hos...
details
UrineDetected and Quantified14.81 - 259.47 umol/mmol creatinineChildren (2 - 4 years old)Both
Normal
    • BC Children's Hos...
details
UrineDetected and Quantified20.01 - 298.59 umol/mmol creatinineChildren (4 - 13 years old)Both
Normal
    • BC Children's Hos...
details
UrineDetected and Quantified18.65 - 233.13 umol/mmol creatinineAdolescent (13 - 21 years old)Both
Normal
    • BC Children's Hos...
details
UrineDetected and Quantified18.65 - 233.13 umol/mmol creatinineAdult (>21 years old)Both
Normal
    • BC Children's Hos...
details
UrineDetected and Quantified90.239 +/- 61.212 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
details
UrineDetected and Quantified57.42 umol/mmol creatinineAdult (>18 years old)BothNormal
    • Shaykhutdinov RA,...
details
UrineDetected and Quantified81 (13-251) umol/mmol creatinineAdult (>18 years old)Both
Normal
details
UrineDetected and Quantified7.24-368.20 umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal details
UrineDetected and Quantified1107.39 (537.18-1691.0) umol/mmol creatinineNewborn (0-30 days old)Both
Normal
    • Analysis of 40 NI...
details
UrineDetected and Quantified1.6 +/- 1.6 umol/mmol creatinineInfant (1 - 6 months old)Both
Normal
details
UrineDetected and Quantified2.5 +/-3.2 umol/mmol creatinineNewborn (0-30 days old)Both
Normal
details
UrineDetected and Quantified3.2 +/- 3.1 umol/mmol creatinineInfant (6 months - <1 year old)Both
Normal
details
UrineDetected and Quantified36.07 +/- 29.16 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified60.45 (17.78-103.11) umol/mmol creatinineNewborn (0-30 days old)BothNormal
    • Geigy Scientific ...
    • West Cadwell, N.J...
    • Basel, Switzerlan...
details
UrineDetected and Quantified8.60-398.062 umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal details
UrineDetected and Quantified63.2 (21.1-105.0) umol/mmol creatinineAdult (>18 years old)BothNormal
      Not Available
details
UrineDetected and Quantified250-910 umol/mmol creatinineNewborn (0-30 days old)Both
Normal
details
UrineDetected and Quantified5.66-232.0048 umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified188 uMInfant (0-1 year old)Male
Sulfite oxidase deficiency
    • Clinical and Labo...
details
BloodDetected and Quantified117.0 +/- 7.0 uMAdult (>18 years old)Both
Heart failure
details
BloodDetected and Quantified67 +/- 20 uMAdult (>18 years old)MaleSchizophrenia details
BloodDetected and Quantified68 +/- 14 uMAdult (>18 years old)FemaleSchizophrenia details
BloodDetected and Quantified182.7(150.9-226.9) uMChildren (1-13 uears old)Both
Environmental enteric dysfunction
details
Cerebrospinal Fluid (CSF)Detected and Quantified5.80 (5.30-6.30) uMAdult (>18 years old)Both
Epilepsy
details
Cerebrospinal Fluid (CSF)Detected and Quantified6.49 (4.60-8.38) uMAdult (>18 years old)BothParkinson's Disease details
Cerebrospinal Fluid (CSF)Detected and Quantified8.0 +/- 4.3 uMChildren (1-13 years old)Not SpecifiedLeukemia details
Cerebrospinal Fluid (CSF)Detected and Quantified10.4 +/- 11.1 uMChildren (1-13 years old)Not Specified
Leukemia
details
Cerebrospinal Fluid (CSF)Detected and Quantified5.0 +/- 0.86 uMAdult (>18 years old)BothSchizophrenia details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleGout details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Femaleankylosing spondylitis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Femalerheumatoid arthritis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Irritable bowel syndrome
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis
details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)BothUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedUnclassified IBD details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothOral cancer details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleBreast cancer details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedPancreatic cancer details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedPeriodontal diseases details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleEpithelial ovarian cancer details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Schizophrenia
details
UrineDetected and Quantified58.393 +/- 30.929 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
details
UrineDetected and Quantified0.0027 - 0.075 umol/mmol creatinineAdult (>18 years old)BothADPKD details
UrineDetected and Quantified67 +/- 50 umol/mmol creatinineAdult (>18 years old)BothLung cancer details
UrineDetected and Quantified466 umol/mmol creatinineChildren (1-13 years old)Not Specified
Molybdenum cofactor deficiency
details
UrineDetected and Quantified1261 umol/mmol creatinineNewborn (0-30 days old)Not Specified
Molybdenum cofactor deficiency
details
UrineDetected and Quantified280000000 umol/mmol creatinineChildren (1-13 years old)Female
Sulfite oxidase deficiency
details
UrineDetected and Quantified121.6 +/- 3.5 umol/mmol creatinineAdult (>18 years old)Both3-Hydroxy-3- methylglutaryl-CoA lyase (HL) deficency details
UrineDetected and Quantified72.9 +/- 10.7 umol/mmol creatinineAdult (>18 years old)BothPropionic acidemia details
UrineDetected and Quantified98.3 +/- 7.1 umol/mmol creatinineAdult (>18 years old)BothMaple syrup urine disease details
UrineDetected and Quantified49.4 +/- 1.4 umol/mmol creatinineAdult (>18 years old)BothAminoaciduria details
Associated Disorders and Diseases
Disease References
Heart failure
  1. Norrelund H, Wiggers H, Halbirk M, Frystyk J, Flyvbjerg A, Botker HE, Schmitz O, Jorgensen JO, Christiansen JS, Moller N: Abnormalities of whole body protein turnover, muscle metabolism and levels of metabolic hormones in patients with chronic heart failure. J Intern Med. 2006 Jul;260(1):11-21. [PubMed:16789974 ]
Sulfite oxidase deficiency, ISOLATED
  1. Rocha S, Ferreira AC, Dias AI, Vieira JP, Sequeira S: Sulfite oxidase deficiency--an unusual late and mild presentation. Brain Dev. 2014 Feb;36(2):176-9. doi: 10.1016/j.braindev.2013.01.013. Epub 2013 Feb 27. [PubMed:23452914 ]
  2. Choong T. et al. (2010). Clinical and Laboratory Barriers to the Timely Diagnosis of Sulphite Oxidase Deficiency. Proceedings of Singapore Healthcare, 19(2), 94-100.. Proceedings of Singapore Healthcare.
Epilepsy
  1. Rainesalo S, Keranen T, Palmio J, Peltola J, Oja SS, Saransaari P: Plasma and cerebrospinal fluid amino acids in epileptic patients. Neurochem Res. 2004 Jan;29(1):319-24. [PubMed:14992292 ]
Parkinson's disease
  1. Engelborghs S, Marescau B, De Deyn PP: Amino acids and biogenic amines in cerebrospinal fluid of patients with Parkinson's disease. Neurochem Res. 2003 Aug;28(8):1145-50. [PubMed:12834252 ]
Leukemia
  1. Peng CT, Wu KH, Lan SJ, Tsai JJ, Tsai FJ, Tsai CH: Amino acid concentrations in cerebrospinal fluid in children with acute lymphoblastic leukemia undergoing chemotherapy. Eur J Cancer. 2005 May;41(8):1158-63. Epub 2005 Apr 14. [PubMed:15911239 ]
Schizophrenia
  1. Do KQ, Lauer CJ, Schreiber W, Zollinger M, Gutteck-Amsler U, Cuenod M, Holsboer F: gamma-Glutamylglutamine and taurine concentrations are decreased in the cerebrospinal fluid of drug-naive patients with schizophrenic disorders. J Neurochem. 1995 Dec;65(6):2652-62. [PubMed:7595563 ]
  2. Bjerkenstedt L, Edman G, Hagenfeldt L, Sedvall G, Wiesel FA: Plasma amino acids in relation to cerebrospinal fluid monoamine metabolites in schizophrenic patients and healthy controls. Br J Psychiatry. 1985 Sep;147:276-82. [PubMed:2415198 ]
  3. Cai HL, Li HD, Yan XZ, Sun B, Zhang Q, Yan M, Zhang WY, Jiang P, Zhu RH, Liu YP, Fang PF, Xu P, Yuan HY, Zhang XH, Hu L, Yang W, Ye HS: Metabolomic analysis of biochemical changes in the plasma and urine of first-episode neuroleptic-naive schizophrenia patients after treatment with risperidone. J Proteome Res. 2012 Aug 3;11(8):4338-50. doi: 10.1021/pr300459d. Epub 2012 Jul 26. [PubMed:22800120 ]
Irritable bowel syndrome
  1. Le Gall G, Noor SO, Ridgway K, Scovell L, Jamieson C, Johnson IT, Colquhoun IJ, Kemsley EK, Narbad A: Metabolomics of fecal extracts detects altered metabolic activity of gut microbiota in ulcerative colitis and irritable bowel syndrome. J Proteome Res. 2011 Sep 2;10(9):4208-18. doi: 10.1021/pr2003598. Epub 2011 Aug 8. [PubMed:21761941 ]
Ulcerative colitis
  1. Le Gall G, Noor SO, Ridgway K, Scovell L, Jamieson C, Johnson IT, Colquhoun IJ, Kemsley EK, Narbad A: Metabolomics of fecal extracts detects altered metabolic activity of gut microbiota in ulcerative colitis and irritable bowel syndrome. J Proteome Res. 2011 Sep 2;10(9):4208-18. doi: 10.1021/pr2003598. Epub 2011 Aug 8. [PubMed:21761941 ]
  2. Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Crohn's disease
  1. Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Gout
  1. Shao T, Shao L, Li H, Xie Z, He Z, Wen C: Combined Signature of the Fecal Microbiome and Metabolome in Patients with Gout. Front Microbiol. 2017 Feb 21;8:268. doi: 10.3389/fmicb.2017.00268. eCollection 2017. [PubMed:28270806 ]
Rheumatoid arthritis
  1. Tie-juan ShaoZhi-xing HeZhi-jun XieHai-chang LiMei-jiao WangCheng-ping Wen. Characterization of ankylosing spondylitis and rheumatoid arthritis using 1H NMR-based metabolomics of human fecal extracts. Metabolomics. April 2016, 12:70 [Link]
Perillyl alcohol administration for cancer treatment
  1. Sugimoto M, Wong DT, Hirayama A, Soga T, Tomita M: Capillary electrophoresis mass spectrometry-based saliva metabolomics identified oral, breast and pancreatic cancer-specific profiles. Metabolomics. 2010 Mar;6(1):78-95. Epub 2009 Sep 10. [PubMed:20300169 ]
Pancreatic cancer
  1. Sugimoto M, Wong DT, Hirayama A, Soga T, Tomita M: Capillary electrophoresis mass spectrometry-based saliva metabolomics identified oral, breast and pancreatic cancer-specific profiles. Metabolomics. 2010 Mar;6(1):78-95. Epub 2009 Sep 10. [PubMed:20300169 ]
Periodontal disease
  1. Sugimoto M, Wong DT, Hirayama A, Soga T, Tomita M: Capillary electrophoresis mass spectrometry-based saliva metabolomics identified oral, breast and pancreatic cancer-specific profiles. Metabolomics. 2010 Mar;6(1):78-95. Epub 2009 Sep 10. [PubMed:20300169 ]
Lung Cancer
  1. Stretch C, Eastman T, Mandal R, Eisner R, Wishart DS, Mourtzakis M, Prado CM, Damaraju S, Ball RO, Greiner R, Baracos VE: Prediction of skeletal muscle and fat mass in patients with advanced cancer using a metabolomic approach. J Nutr. 2012 Jan;142(1):14-21. doi: 10.3945/jn.111.147751. Epub 2011 Dec 7. [PubMed:22157537 ]
Autosomal dominant polycystic kidney disease
  1. Gronwald W, Klein MS, Zeltner R, Schulze BD, Reinhold SW, Deutschmann M, Immervoll AK, Boger CA, Banas B, Eckardt KU, Oefner PJ: Detection of autosomal dominant polycystic kidney disease by NMR spectroscopic fingerprinting of urine. Kidney Int. 2011 Jun;79(11):1244-53. doi: 10.1038/ki.2011.30. Epub 2011 Mar 9. [PubMed:21389975 ]
Propionic acidemia
  1. Gronwald W, Klein MS, Kaspar H, Fagerer SR, Nurnberger N, Dettmer K, Bertsch T, Oefner PJ: Urinary metabolite quantification employing 2D NMR spectroscopy. Anal Chem. 2008 Dec 1;80(23):9288-97. doi: 10.1021/ac801627c. [PubMed:19551947 ]
Maple syrup urine disease
  1. Gronwald W, Klein MS, Kaspar H, Fagerer SR, Nurnberger N, Dettmer K, Bertsch T, Oefner PJ: Urinary metabolite quantification employing 2D NMR spectroscopy. Anal Chem. 2008 Dec 1;80(23):9288-97. doi: 10.1021/ac801627c. [PubMed:19551947 ]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Molybdenum cofactor deficiency
  1. van Gennip AH, Abeling NG, Stroomer AE, Overmars H, Bakker HD: The detection of molybdenum cofactor deficiency: clinical symptomatology and urinary metabolite profile. J Inherit Metab Dis. 1994;17(1):142-5. [PubMed:8051926 ]
Associated OMIM IDs
DrugBank IDDB01956
Phenol Explorer Compound IDNot Available
FooDB IDFDB003191
KNApSAcK IDC00048188
Chemspider ID1091
KEGG Compound IDC00245
BioCyc IDTAURINE
BiGG ID34373
Wikipedia LinkTaurine
METLIN ID31
PubChem Compound1123
PDB IDNot Available
ChEBI ID15891
Food Biomarker OntologyNot Available
VMH IDTAUR
MarkerDB IDMDB00000122
Good Scents IDNot Available
References
Synthesis ReferenceHu, Libo; Zhu, Hui; Du, Da-Ming; Xu, Jiaxi. Efficient synthesis of taurine and structurally diverse substituted taurines from aziridines. Journal of Organic Chemistry (2007), 72(12), 4543-4546.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
  2. Engelborghs S, Marescau B, De Deyn PP: Amino acids and biogenic amines in cerebrospinal fluid of patients with Parkinson's disease. Neurochem Res. 2003 Aug;28(8):1145-50. [PubMed:12834252 ]
  3. Hagenfeldt L, Bjerkenstedt L, Edman G, Sedvall G, Wiesel FA: Amino acids in plasma and CSF and monoamine metabolites in CSF: interrelationship in healthy subjects. J Neurochem. 1984 Mar;42(3):833-7. [PubMed:6198473 ]
  4. Peng CT, Wu KH, Lan SJ, Tsai JJ, Tsai FJ, Tsai CH: Amino acid concentrations in cerebrospinal fluid in children with acute lymphoblastic leukemia undergoing chemotherapy. Eur J Cancer. 2005 May;41(8):1158-63. Epub 2005 Apr 14. [PubMed:15911239 ]
  5. Cynober LA: Plasma amino acid levels with a note on membrane transport: characteristics, regulation, and metabolic significance. Nutrition. 2002 Sep;18(9):761-6. [PubMed:12297216 ]
  6. Rainesalo S, Keranen T, Palmio J, Peltola J, Oja SS, Saransaari P: Plasma and cerebrospinal fluid amino acids in epileptic patients. Neurochem Res. 2004 Jan;29(1):319-24. [PubMed:14992292 ]
  7. Khan SA, Cox IJ, Hamilton G, Thomas HC, Taylor-Robinson SD: In vivo and in vitro nuclear magnetic resonance spectroscopy as a tool for investigating hepatobiliary disease: a review of H and P MRS applications. Liver Int. 2005 Apr;25(2):273-81. [PubMed:15780050 ]
  8. Vinton NE, Laidlaw SA, Ament ME, Kopple JD: Taurine concentrations in plasma, blood cells, and urine of children undergoing long-term total parenteral nutrition. Pediatr Res. 1987 Apr;21(4):399-403. [PubMed:3106924 ]
  9. Gonzalez-Quevedo A, Obregon F, Fernandez R, Santiesteban R, Serrano C, Lima L: Amino acid levels and ratios in serum and cerebrospinal fluid of patients with optic neuropathy in Cuba. Nutr Neurosci. 2001;4(1):51-62. [PubMed:11842876 ]
  10. Schneider SM, Joly F, Gehrardt MF, Badran AM, Myara A, Thuillier F, Coudray-Lucas C, Cynober L, Trivin F, Messing B: Taurine status and response to intravenous taurine supplementation in adults with short-bowel syndrome undergoing long-term parenteral nutrition: a pilot study. Br J Nutr. 2006 Aug;96(2):365-70. [PubMed:16923232 ]
  11. McCarty MF: Complementary vascular-protective actions of magnesium and taurine: a rationale for magnesium taurate. Med Hypotheses. 1996 Feb;46(2):89-100. [PubMed:8692051 ]
  12. Kopple JD, Vinton NE, Laidlaw SA, Ament ME: Effect of intravenous taurine supplementation on plasma, blood cell, and urine taurine concentrations in adults undergoing long-term parenteral nutrition. Am J Clin Nutr. 1990 Nov;52(5):846-53. [PubMed:2122710 ]
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  22. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Only showing the first 10 proteins. There are 11 proteins in total.

Enzymes

General function:
Involved in thiolester hydrolase activity
Specific function:
Involved in bile acid metabolism. In liver hepatocytes catalyzes the second step in the conjugation of C24 bile acids (choloneates) to glycine and taurine before excretion into bile canaliculi. The major components of bile are cholic acid and chenodeoxycholic acid. In a first step the bile acids are converted to an acyl-CoA thioester, either in peroxisomes (primary bile acids deriving from the cholesterol pathway), or cytoplasmic at the endoplasmic reticulum (secondary bile acids). May catalyze the conjugation of primary or secondary bile acids, or both. The conjugation increases the detergent properties of bile acids in the intestine, which facilitates lipid and fat-soluble vitamin absorption. In turn, bile acids are deconjugated by bacteria in the intestine and are recycled back to the liver for reconjugation (secondary bile acids). May also act as an acyl-CoA thioesterase that regulates intracellular levels of free fatty acids. In vitro, catalyzes the hydrolysis of long- and very long-chain saturated acyl-CoAs to the free fatty acid and coenzyme A (CoASH), and conjugates glycine to these acyl-CoAs.
Gene Name:
BAAT
Uniprot ID:
Q14032
Molecular weight:
46298.865
Reactions
Choloyl-CoA + Taurine → Coenzyme A + Taurocholic aciddetails
Chenodeoxycholoyl-CoA + Taurine → Taurochenodesoxycholic acid + Coenzyme Adetails
General function:
Involved in carboxy-lyase activity
Specific function:
Catalyzes the production of GABA.
Gene Name:
GAD2
Uniprot ID:
Q05329
Molecular weight:
65410.77
Reactions
Cysteic acid → Taurine + Carbon dioxidedetails
General function:
Involved in carboxy-lyase activity
Specific function:
Catalyzes the production of GABA.
Gene Name:
GAD1
Uniprot ID:
Q99259
Molecular weight:
66896.065
Reactions
Cysteic acid → Taurine + Carbon dioxidedetails
General function:
Involved in gamma-glutamyltransferase activity
Specific function:
Initiates extracellular glutathione (GSH) breakdown, provides cells with a local cysteine supply and contributes to maintain intracellular GSH level. It is part of the cell antioxidant defense mechanism. Catalyzes the transfer of the glutamyl moiety of glutathione to amino acids and dipeptide acceptors. Alternatively, glutathione can be hydrolyzed to give Cys-Gly and gamma glutamate. Isoform 3 seems to be inactive.
Gene Name:
GGT1
Uniprot ID:
P19440
Molecular weight:
61409.67
Reactions
(5-L-Glutamyl)-peptide + Taurine → Peptide + 5-L-Glutamyl-taurinedetails
General function:
Involved in gamma-glutamyltransferase activity
Specific function:
Cleaves glutathione conjugates (By similarity).
Gene Name:
GGT7
Uniprot ID:
Q9UJ14
Molecular weight:
70466.015
Reactions
(5-L-Glutamyl)-peptide + Taurine → Peptide + 5-L-Glutamyl-taurinedetails
General function:
Involved in carboxy-lyase activity
Specific function:
Not Available
Gene Name:
CSAD
Uniprot ID:
Q9Y600
Molecular weight:
55022.79
Reactions
Cysteic acid → Taurine + Carbon dioxidedetails
General function:
Involved in neurotransmitter:sodium symporter activity
Specific function:
Required for the uptake of taurine. Transports both taurine and beta-alanine which requires sodium ions. Chloride ions are necessary for optimal uptake.
Gene Name:
SLC6A6
Uniprot ID:
P31641
Molecular weight:
69829.405
General function:
Involved in gamma-glutamyltransferase activity
Specific function:
Cleaves glutathione conjugates (By similarity).
Gene Name:
GGT6
Uniprot ID:
Q6P531
Molecular weight:
50508.83
Reactions
(5-L-Glutamyl)-peptide + Taurine → Peptide + 5-L-Glutamyl-taurinedetails
General function:
Involved in ion transport
Specific function:
The glycine receptor is a neurotransmitter-gated ion channel. Binding of glycine to its receptor increases the chloride conductance and thus produces hyperpolarization (inhibition of neuronal firing)
Gene Name:
GLRA1
Uniprot ID:
P23415
Molecular weight:
52623.4
General function:
Involved in gamma-glutamyltransferase activity
Specific function:
Not Available
Gene Name:
GGT7
Uniprot ID:
A0PJJ9
Molecular weight:
62565.3

Only showing the first 10 proteins. There are 11 proteins in total.