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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-07-07 20:54:00 UTC
HMDB IDHMDB0000162
Secondary Accession Numbers
  • HMDB00162
Metabolite Identification
Common NameProline
DescriptionProline (Pro), also known as L-proline is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (-NH2) and carboxyl (-COOH) functional groups, along with a side chain (R group) specific to each amino acid. Proline is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Proline is found in all organisms ranging from bacteria to plants to animals. It is classified as an aliphatic, non-polar amino acid. Proline is sometimes called an imino acid, although the IUPAC definition of an imine requires a carbon-nitrogen double bond. Proline is a non-essential amino acid that is synthesized from glutamic acid. It is an essential component of collagen and is important for proper functioning of joints and tendons. Proline is derived from the amino acid L-glutamate in which glutamate-5-semialdehyde is first formed by glutamate 5-kinase and glutamate-5-semialdehyde dehydrogenase (which requires NADH or NADPH). This semialdehyde can then either spontaneously cyclize to form 1-pyrroline-5-carboxylic acid, which is reduced to proline by pyrroline-5-carboxylate reductase, or turned into ornithine by ornithine aminotransferase, followed by cyclization by ornithine cyclodeaminase to form proline. L-Proline has been found to act as a weak agonist of the glycine receptor and of both NMDA and non-NMDA ionotropic glutamate receptors. It has been proposed to be a potential endogenous excitotoxin/neurotoxin. Studies in rats have shown that when injected into the brain, proline non-selectively destroys pyramidal and granule cells (PMID: 3409032 ). Therefore, under certain conditions proline can act as a neurotoxin and a metabotoxin. A neurotoxin causes damage to nerve cells and nerve tissues. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of proline are associated with at least five inborn errors of metabolism, including hyperprolinemia type I, hyperprolinemia type II, iminoglycinuria, prolinemia type II, and pyruvate carboxylase deficiency. People with hyperprolinemia type I often do not show any symptoms even though they have proline levels in their blood between 3 and 10 times the normal level. Some individuals with hyperprolinemia type I exhibit seizures, intellectual disability, or other neurological or psychiatric problems. Hyperprolinemia type II results in proline levels in the blood between 10 and 15 times higher than normal, and high levels of a related compound called pyrroline-5-carboxylate. Hyperprolinemia type II has signs and symptoms that vary in severity and is more likely than type I to involve seizures or intellectual disability.
Structure
Data?1676999674
Synonyms
ValueSource
(-)-(S)-ProlineChEBI
(-)-2-Pyrrolidinecarboxylic acidChEBI
(-)-ProlineChEBI
(2S)-Pyrrolidine-2-carboxylic acidChEBI
(S)-2-CarboxypyrrolidineChEBI
(S)-2-Pyrrolidinecarboxylic acidChEBI
(S)-Pyrrolidine-2-carboxylic acidChEBI
2-Pyrrolidinecarboxylic acidChEBI
L-(-)-ProlineChEBI
L-alpha-Pyrrolidinecarboxylic acidChEBI
L-ProlinChEBI
L-Pyrrolidine-2-carboxylic acidChEBI
PChEBI
ProlinaChEBI
PROLINEChEBI
ProlinumChEBI
(-)-2-PyrrolidinecarboxylateGenerator
(2S)-Pyrrolidine-2-carboxylateGenerator
(S)-2-PyrrolidinecarboxylateGenerator
(S)-Pyrrolidine-2-carboxylateGenerator
2-PyrrolidinecarboxylateGenerator
L-a-PyrrolidinecarboxylateGenerator
L-a-Pyrrolidinecarboxylic acidGenerator
L-alpha-PyrrolidinecarboxylateGenerator
L-Α-pyrrolidinecarboxylateGenerator
L-Α-pyrrolidinecarboxylic acidGenerator
L-Pyrrolidine-2-carboxylateGenerator
(S)-(-)-ProlineHMDB
(S)-(-)-Pyrrolidine-2-carboxylateHMDB
(S)-(-)-Pyrrolidine-2-carboxylic acidHMDB
(S)-2-PyrralidinecarboxylateHMDB
(S)-2-Pyrralidinecarboxylic acidHMDB
(S)-ProlineHMDB
L ProlineHMDB
Chemical FormulaC5H9NO2
Average Molecular Weight115.1305
Monoisotopic Molecular Weight115.063328537
IUPAC Name(2S)-pyrrolidine-2-carboxylic acid
Traditional NameL-proline
CAS Registry Number147-85-3
SMILES
OC(=O)[C@@H]1CCCN1
InChI Identifier
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChI KeyONIBWKKTOPOVIA-BYPYZUCNSA-N
Chemical Taxonomy
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
  • L-alpha-amino acid
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point221 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility162 mg/mLNot Available
LogP-2.54HANSCH,C ET AL. (1995)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Baker133.51430932474
[M-H]-MetCCS_test_neg122.430932474
[M+H]+Astarita_pos118.330932474
[M+H]+Baker126.4830932474
[M+H]+McLean126.24230932474
[M+H]+MetCCS_test_pos125.08930932474
[M-H]-Not Available122.4http://allccs.zhulab.cn/database/detail?ID=AllCCS00000077
[M+H]+Not Available125.7http://allccs.zhulab.cn/database/detail?ID=AllCCS00000077
Predicted Molecular Properties
PropertyValueSource
Water Solubility365 g/LALOGPS
logP-2.7ALOGPS
logP-2.6ChemAxon
logS0.5ALOGPS
pKa (Strongest Acidic)1.94ChemAxon
pKa (Strongest Basic)11.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.06 m³·mol⁻¹ChemAxon
Polarizability11.5 ųChemAxon
Number of Rings1ChemAxon
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]+124.07631661259
DarkChem[M-H]-118.35631661259
AllCCS[M+H]+125.0832859911
AllCCS[M-H]-120.87432859911
DeepCCS[M+H]+119.33330932474
DeepCCS[M-H]-115.74930932474
DeepCCS[M-2H]-153.16230932474
DeepCCS[M+Na]+128.31730932474
AllCCS[M+H]+125.132859911
AllCCS[M+H-H2O]+120.332859911
AllCCS[M+NH4]+129.532859911
AllCCS[M+Na]+130.832859911
AllCCS[M-H]-120.932859911
AllCCS[M+Na-2H]-123.432859911
AllCCS[M+HCOO]-126.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-ProlineOC(=O)[C@@H]1CCCN11823.6Standard polar33892256
L-ProlineOC(=O)[C@@H]1CCCN11083.3Standard non polar33892256
L-ProlineOC(=O)[C@@H]1CCCN11293.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Proline,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1CCCN11178.4Semi standard non polar33892256
L-Proline,1TMS,isomer #2C[Si](C)(C)N1CCC[C@H]1C(=O)O1275.7Semi standard non polar33892256
L-Proline,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1CCCN1[Si](C)(C)C1311.0Semi standard non polar33892256
L-Proline,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1CCCN1[Si](C)(C)C1357.1Standard non polar33892256
L-Proline,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1CCCN1[Si](C)(C)C1555.9Standard polar33892256
L-Proline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN11420.9Semi standard non polar33892256
L-Proline,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCC[C@H]1C(=O)O1551.5Semi standard non polar33892256
L-Proline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C1769.8Semi standard non polar33892256
L-Proline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C1775.0Standard non polar33892256
L-Proline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C1834.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Proline GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)splash10-0006-0910000000-a9127c0e370afb80259b2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Proline GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)splash10-000f-0910000000-3195f21e625520d513162014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Proline GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0006-0900000000-119af746c347969e8ae72014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Proline GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)splash10-006x-8900000000-b31beabb1ed6235e71452014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Proline GC-MS (1 TMS)splash10-00di-9100000000-c1c67bc521741ee891cb2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Proline GC-MS (2 TMS)splash10-0006-1900000000-84e6fb318323fd0261b12014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Proline GC-MS (1 TMS)splash10-00xs-8910000000-74b0c34ca5fd7c85f1d92014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Proline EI-B (Non-derivatized)splash10-00fu-9000000000-716c3d01b301162863b62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Proline EI-B (Non-derivatized)splash10-0006-0900000000-0d7354201ed866c87b132017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Proline GC-EI-TOF (Non-derivatized)splash10-0006-0910000000-a9127c0e370afb80259b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Proline GC-EI-TOF (Non-derivatized)splash10-000f-0910000000-3195f21e625520d513162017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Proline GC-EI-TOF (Non-derivatized)splash10-0006-0900000000-119af746c347969e8ae72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Proline GC-EI-QQ (Non-derivatized)splash10-001i-1920000000-09006ee4e7a137d8a45a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Proline GC-EI-TOF (Non-derivatized)splash10-006x-8900000000-b31beabb1ed6235e71452017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Proline GC-MS (Non-derivatized)splash10-0006-1900000000-84e6fb318323fd0261b12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Proline GC-MS (Non-derivatized)splash10-00xs-8910000000-74b0c34ca5fd7c85f1d92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Proline GC-MS (Non-derivatized)splash10-00di-9100000000-c1c67bc521741ee891cb2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Proline GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fu-9000000000-d203e3dfb0701403a75b2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Proline GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9000000000-56471980a375d26046ca2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Proline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Proline GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Proline GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Proline GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-00xr-9600000000-ba51a901e786b1a4663e2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-00di-9000000000-f72e2f3812225708fc562012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-00di-9000000000-59887da6580f63bcc1c52012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline EI-B (HITACHI M-80) , Positive-QTOFsplash10-00fu-9000000000-c69dcaf7cb2d1e9d285e2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-014i-0930000000-984f9a23ebfe28f950172012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-014i-9000000000-f75575cac28a54aa923d2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-00di-9000000000-221cfb8c82f3df76eb512012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-014i-0900000000-e5741fd9870218d57caf2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-014i-0900000000-6bc9b4e775be37fa18d92012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-014i-9000000000-a8eb419b26655a6a1dab2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-00di-9000000000-873ee03b61d1ffcae70f2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-014i-0900000000-61d583960651669fb9e62012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-03di-0900000000-2c23774af5f6a0c217d52012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-03di-0900000000-d89c1e626ef24a79c89f2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-03di-1900000000-fc27094f2eb75e65b4382012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOFsplash10-014i-1900000000-3221c23504b8847abf8d2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOFsplash10-00di-9100000000-8169367f5127c57fae122012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOFsplash10-00di-9000000000-f704eb8402fcacfccd182012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOFsplash10-00di-9000000000-ccd74eea36efab2cbab82012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOFsplash10-00di-9000000000-9f214692cd39a65818132012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline CE-ESI-TOF (CE-system connected to 6210 Time-of-Flight MS, Agilent) , Positive-QTOFsplash10-014i-0900000000-ef038c77922e4c89eeb02012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOFsplash10-00di-9400000000-4073ea1df57a60b36d692012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Positive-QTOFsplash10-00di-9000000000-495fdbd2f565bd7946322012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Proline LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOFsplash10-03di-0900000000-e1d0a4b20419dc7bae922012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Proline 10V, Positive-QTOFsplash10-014i-6900000000-eba8ceb2a71d2726acd02016-09-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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
  • Cytoplasm
  • Extracellular
  • Mitochondria
  • Lysosome
  • Endoplasmic reticulum
Biospecimen Locations
  • Blood
  • Breast Milk
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Sweat
  • Urine
Tissue Locations
  • All Tissues
  • Placenta
  • Prostate
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified198.3 +/- 64.8 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified168.0 (108.0-228.0) uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified177.5 +/- 38.6 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified111-329 uMNewborn (0-30 days old)Both
Normal
    • BC Children's Hos...
details
BloodDetected and Quantified77-324 uMInfant (1 - 3 months old)Both
Normal
    • BC Children's Hos...
details
BloodDetected and Quantified40-332 uMChildren (3 months - 6 years old)Both
Normal
    • BC Children's Hos...
details
BloodDetected and Quantified58-324 uMChildren (6 - 18 years old)Both
Normal
    • BC Children's Hos...
details
BloodDetected and Quantified198.0 +/- 63.0 uMChildren (1-13 years old)MaleNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified239.0 +/- 70.0 uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified168.0 +/- 49.0 uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified61-285 uMInfant (0-1 year old)Not SpecifiedNormal details
BloodDetected and Quantified230.0 +/- 75.0 uMNewborn (0-30 days old)Not SpecifiedNormal
    • Geigy Scientific ...
details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified211 (184-247) uMNewborn (0-30 days old)Not Available
Normal
details
BloodDetected and Quantified180 +/- 47 uMChildren (1-13 years old)Not SpecifiedNormal details
BloodDetected and Quantified51-271 uMChildren (1-13 years old)Not SpecifiedNormal details
BloodDetected and Quantified93-233 uMChildren (1-13 years old)Not SpecifiedNormal details
BloodDetected and Quantified222 (159-278) uMInfant (0-1 year old)Not Specified
Normal
details
BloodDetected and Quantified193 +/- 52 uMInfant (0-1 year old)BothNormal details
BloodDetected and Quantified256 (207-310) uMInfant (0-1 year old)Not Available
Normal
details
BloodDetected and Quantified178 +/- 33 uMChildren (1 - 13 years old)BothNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified105.0-360.0 uMAdult (>18 years old)Both
Normal
details
BloodDetected and Quantified188.3 +/- 55.0 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified179.7(156.2-221.1) uMChildren (1-13 uears old)Both
Normal
details
BloodDetected and Quantified258.91 +/- 91 uMChildren (1-13 years old)BothNormal details
Breast MilkDetected and Quantified27.2 +/- 20.0 uMAdult (>18 years old)Female
Normal
details
Cerebrospinal Fluid (CSF)Detected and Quantified 4.0 (0 - 8.0) uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.6 uMInfant (0-1 year old)Not Specified
Normal
details
Cerebrospinal Fluid (CSF)Detected and Quantified1.9 +/- 1.0 uMAdult (>18 years old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0-3 uMChildren (0 - 10 years old)Both
Normal
    • BC Children's Hos...
details
Cerebrospinal Fluid (CSF)Detected and Quantified0-3 uMAdolescent (>11 years old)Both
Normal
    • BC Children's Hos...
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedBoth
Normal
details
FecesDetected and Quantified9641.233 (5153.572-14128.894) nmol/g wet fecesInfant (0-1 year old)Not Specified
Normal
details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected and Quantified15258.0478 (7151.305-23364.790) nmol/g wet fecesInfant (0-1 year old)Not Specified
Normal
details
FecesDetected and Quantified20643.241 (12681.262-28605.220) nmol/g wet fecesInfant (0-1 year old)Not Specified
Normal
details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal