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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-05-30 20:56:03 UTC
HMDB IDHMDB0000161
Secondary Accession Numbers
  • HMDB00161
Metabolite Identification
Common NameL-Alanine
DescriptionAlanine (Ala), also known as L-alanine 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. L-alanine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Alanine is found in all organisms ranging from bacteria to plants to animals. It is classified as an aliphatic, non-polar amino acid. In humans, alanine is a non-essential amino acid that can be easily made in the body from either the conversion of pyruvate or the breakdown of the dipeptides carnosine and anserine. Alanine can be also synthesized from branched chain amino acids such as valine, leucine, and isoleucine. Alanine is produced by reductive amination of pyruvate through a two-step process. In the first step, alpha-ketoglutarate, ammonia and NADH are converted by the enzyme known glutamate dehydrogenase to glutamate, NAD+ and water. In the second step, the amino group of the newly-formed glutamate is transferred to pyruvate by an aminotransferase enzyme, regenerating the alpha-ketoglutarate, and converting the pyruvate to alanine. The net result is that pyruvate and ammonia are converted to alanine. In mammals, alanine plays a key role in glucose-alanine cycle between tissues and liver. In muscle and other tissues that degrade amino acids for fuel, amino groups are collected in the form of glutamate by transamination. Glutamate can then transfer its amino group to pyruvate, a product of muscle glycolysis, through the action of alanine aminotransferase, forming alanine and alpha-ketoglutarate. The alanine enters the bloodstream and is transported to the liver. The alanine aminotransferase reaction takes place in reverse in the liver, where the regenerated pyruvate is used in gluconeogenesis, forming glucose which returns to the muscles through the circulation system. Alanine is highly concentrated in muscle and is one of the most important amino acids released by muscle, functioning as a major energy source. Plasma alanine is often decreased when the BCAA (branched-chain amino acids) are deficient. This finding may relate to muscle metabolism. Alanine is highly concentrated in meat products and other high-protein foods like wheat germ and cottage cheese. Alanine is an important participant as well as a regulator of glucose metabolism. Alanine levels parallel blood sugar levels in both diabetes and hypoglycemia, and alanine is reduced in both severe hypoglycemia and the ketosis of diabetes. Alanine is an important amino acid for lymphocyte reproduction and immunity. Alanine therapy has helped dissolve kidney stones in experimental animals. Normal alanine metabolism, like that of other amino acids, is highly dependent upon enzymes that contain vitamin B6. Alanine, like GABA, taurine, and glycine, is an inhibitory neurotransmitter in the brain (http://www.dcnutrition.com/AminoAcids/).
Structure
Thumb
Synonyms
ValueSource
(2S)-2-Aminopropanoic acidChEBI
(S)-2-Aminopropanoic acidChEBI
(S)-AlanineChEBI
AChEBI
AlaChEBI
ALANINEChEBI
L-2-Aminopropionic acidChEBI
L-AlaninChEBI
L-alpha-AlanineChEBI
(2S)-2-AminopropanoateGenerator
(S)-2-AminopropanoateGenerator
L-2-AminopropionateGenerator
L-a-AlanineGenerator
L-Α-alanineGenerator
(S)-(+)-AlanineHMDB
(S)-2-Amino-propanoateHMDB
(S)-2-Amino-propanoic acidHMDB
2-AminopropanoateHMDB
2-Aminopropanoic acidHMDB
2-AminopropionateHMDB
2-Aminopropionic acidHMDB
2-AmmoniopropanoateHMDB
2-Ammoniopropanoic acidHMDB
a-AlanineHMDB
a-AminopropionateHMDB
a-Aminopropionic acidHMDB
alpha-AlanineHMDB
alpha-AminopropanoateHMDB
alpha-Aminopropanoic acidHMDB
alpha-AminopropionateHMDB
alpha-Aminopropionic acidHMDB
L-(+)-AlanineHMDB
L-2-AminopropanoateHMDB
L-2-Aminopropanoic acidHMDB
L-a-AminopropionateHMDB
L-a-Aminopropionic acidHMDB
L-alpha-AminopropionateHMDB
L-alpha-Aminopropionic acidHMDB
AbufèneHMDB
Alanine doms-adrian brandHMDB
Alanine, L-isomerHMDB
Doms-adrian brand OF alanineHMDB
Doms adrian brand OF alanineHMDB
L-Isomer alanineHMDB
Alanine, L isomerHMDB
L AlanineHMDB
Chemical FormulaC3H7NO2
Average Molecular Weight89.0932
Monoisotopic Molecular Weight89.047678473
IUPAC Name(2S)-2-aminopropanoic acid
Traditional NameL-alanine
CAS Registry Number56-41-7
SMILES
C[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
InChI KeyQNAYBMKLOCPYGJ-REOHCLBHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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 ParentAlanine and derivatives
Alternative Parents
Substituents
  • Alanine or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point300 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility204 mg/mLHuman Metabolome Project
LogP-2.85SANGSTER (1994)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility447 g/LALOGPS
logP-3ALOGPS
logP-2.8ChemAxon
logS0.7ALOGPS
pKa (Strongest Acidic)2.47ChemAxon
pKa (Strongest Basic)9.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.5 m³·mol⁻¹ChemAxon
Polarizability8.49 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]+116.77731661259
DarkChem[M-H]-112.60231661259
AllCCS[M+H]+125.58932859911
AllCCS[M-H]-123.35632859911
DeepCCS[M+H]+121.36930932474
DeepCCS[M-H]-118.5730932474
DeepCCS[M-2H]-154.95130932474
DeepCCS[M+Na]+129.56630932474
AllCCS[M+H]+125.632859911
AllCCS[M+H-H2O]+121.232859911
AllCCS[M+NH4]+129.732859911
AllCCS[M+Na]+130.932859911
AllCCS[M-H]-123.432859911
AllCCS[M+Na-2H]-128.032859911
AllCCS[M+HCOO]-133.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-AlanineC[C@H](N)C(O)=O1700.3Standard polar33892256
L-AlanineC[C@H](N)C(O)=O828.9Standard non polar33892256
L-AlanineC[C@H](N)C(O)=O1236.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Alanine,1TMS,isomer #1C[C@H](N)C(=O)O[Si](C)(C)C944.7Semi standard non polar33892256
L-Alanine,1TMS,isomer #2C[C@H](N[Si](C)(C)C)C(=O)O1060.9Semi standard non polar33892256
L-Alanine,2TMS,isomer #1C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1113.0Semi standard non polar33892256
L-Alanine,2TMS,isomer #1C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1131.0Standard non polar33892256
L-Alanine,2TMS,isomer #1C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1207.7Standard polar33892256
L-Alanine,2TMS,isomer #2C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1279.4Semi standard non polar33892256
L-Alanine,2TMS,isomer #2C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1153.1Standard non polar33892256
L-Alanine,2TMS,isomer #2C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1457.3Standard polar33892256
L-Alanine,3TMS,isomer #1C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1355.2Semi standard non polar33892256
L-Alanine,3TMS,isomer #1C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1248.4Standard non polar33892256
L-Alanine,3TMS,isomer #1C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1252.6Standard polar33892256
L-Alanine,1TBDMS,isomer #1C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C1167.5Semi standard non polar33892256
L-Alanine,1TBDMS,isomer #2C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O1337.0Semi standard non polar33892256
L-Alanine,2TBDMS,isomer #1C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1537.9Semi standard non polar33892256
L-Alanine,2TBDMS,isomer #1C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1560.8Standard non polar33892256
L-Alanine,2TBDMS,isomer #1C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1523.9Standard polar33892256
L-Alanine,2TBDMS,isomer #2C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1722.2Semi standard non polar33892256
L-Alanine,2TBDMS,isomer #2C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1624.1Standard non polar33892256
L-Alanine,2TBDMS,isomer #2C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1643.6Standard polar33892256
L-Alanine,3TBDMS,isomer #1C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1969.8Semi standard non polar33892256
L-Alanine,3TBDMS,isomer #1C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1945.9Standard non polar33892256
L-Alanine,3TBDMS,isomer #1C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1673.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - L-Alanine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 TMS)splash10-014i-0900000000-c7f6dbace291e8305a4e2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Alanine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-014i-0900000000-381ddf4d9ea77be0b8a52014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Alanine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-01b9-6900000000-6a7c1bb2915e5dd0791f2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Alanine GC-MS (2 TMS)splash10-014i-1900000000-84b389f82562c29a81482014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Alanine EI-B (Non-derivatized)splash10-00kf-9000000000-b2f7507be509a85d821b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Alanine EI-B (Non-derivatized)splash10-014i-0900000000-941672891ab94cf5015d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Alanine EI-B (Non-derivatized)splash10-0f79-0910000000-47bd3e3aa274a653a64e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Alanine GC-EI-TOF (Non-derivatized)splash10-014i-0900000000-c7f6dbace291e8305a4e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Alanine GC-EI-TOF (Non-derivatized)splash10-014i-0900000000-381ddf4d9ea77be0b8a52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Alanine GC-EI-QQ (Non-derivatized)splash10-0a4i-1940000000-5def9f7c902aaf1ef6072017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Alanine GC-EI-TOF (Non-derivatized)splash10-01b9-6900000000-6a7c1bb2915e5dd0791f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Alanine GC-MS (Non-derivatized)splash10-014i-1900000000-84b389f82562c29a81482017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Alanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-d31f7a2ed8284a740b592016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Alanine GC-MS (1 TMS) - 70eV, Positivesplash10-0006-9100000000-ab365202f52df8e6d4012017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Alanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Alanine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Alanine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Alanine 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 - L-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-000i-9000000000-55d0139f513946f764612012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-000i-9000000000-5b0dff13a98daf7822052012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-000i-9000000000-37db595fcf7364600bc92012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine LC-ESI-QQ , negative-QTOFsplash10-000i-9000000000-55d0139f513946f764612017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine LC-ESI-QQ , negative-QTOFsplash10-000i-9000000000-5b0dff13a98daf7822052017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine LC-ESI-QQ , negative-QTOFsplash10-000i-9000000000-37db595fcf7364600bc92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine 40V, Negative-QTOFsplash10-000i-9000000000-9ca90486c916f938450b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine 20V, Negative-QTOFsplash10-000i-9000000000-e9e9900761fdd599ee3f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine 10V, Negative-QTOFsplash10-000i-9000000000-17dcfdd88dc79713c4b72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine 10V, Negative-QTOFsplash10-000i-9000000000-8cc23f8c1455fdf68df52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine 35V, Negative-QTOFsplash10-000i-9000000000-7b5177095a55ce6895652021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine 33V, Negative-QTOFsplash10-0uxr-9400000000-b26be1c8f3385f90fcc32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine 33V, Negative-QTOFsplash10-02ti-9000000000-41eecbbaba19b8b0b5362021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0006-9000000000-96b54b269c91ab21be082012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0006-9000000000-a8008305399aa1097e1a2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0006-9000000000-7253c912562200edc2312012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine EI-B (HITACHI RMU-6M) , Positive-QTOFsplash10-00kf-9000000000-72694f3a1a5de3b497902012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOFsplash10-0006-9000000000-5129e160acf979ac549e2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOFsplash10-0006-9000000000-11c20eba8c5ad41d806c2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOFsplash10-0006-9000000000-df7c7d6a6ae2d6bccefe2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOFsplash10-0006-9000000000-324772442476131822142012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOFsplash10-000f-9002000000-4873ce0cdcac54d681862012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine CE-ESI-TOF (CE-system connected to 6210 Time-of-Flight MS, Agilent) , Positive-QTOFsplash10-0006-9000000000-8193842b36c819ca3ec62012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine LC-ESI-QQ , positive-QTOFsplash10-0006-9000000000-fefc31c264a2f0fcf6d02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Alanine LC-ESI-QQ , positive-QTOFsplash10-0006-9000000000-ba42bcd60aa9182a780e2017-09-14HMDB 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 NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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
  • Peroxisome
Biospecimen Locations
  • Blood
  • Breast Milk
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Sweat
  • Urine
Tissue Locations
  • All Tissues
  • Placenta
  • Prostate
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified97-455 uMNewborn (0-30 days old)Both
Normal
    • BC Children's Hos...
details
BloodDetected and Quantified134-416 uMInfant (1 - 3 months old)Both
Normal
    • BC Children's Hos...
details
BloodDetected and Quantified148-475 uMChildren (3 months - 6 years old)Both
Normal
    • BC Children's Hos...
details
BloodDetected and Quantified193-545 uMChildren (6 - 18 years old)Both
Normal
    • BC Children's Hos...
details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
BloodDetected and Quantified134-502 uMInfant (0-1 year old)Not SpecifiedNormal details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified333.0 (259.0-407.0) uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified<414 uMNewborn (0-30 days old)Not SpecifiedNormal details
BloodDetected and Quantified174-375 uMChildren (1-13 years old)Not SpecifiedNormal details
BloodDetected and Quantified240-600 uMChildren (1-13 years old)Not SpecifiedNormal details
BloodDetected and Quantified320 +/- 87 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified140 - 460 uMChildren (1 - 13 years old)Not SpecifiedNormal details
BloodDetected and Quantified254 +/- 78 uMChildren (1 - 13 years old)FemaleNormal details
BloodDetected and Quantified255 +/- 78 uMInfant (0-1 year old)BothNormal details
BloodDetected and Quantified375.0 +/- 50.0 uMNewborn (0-30 days old)Not SpecifiedNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified369.0 +/- 88.0 uMChildren (1-13 years old)FemaleNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified444.61(116.67) uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified448.89(115.71) uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified200.0-580.0 uMAdult (>18 years old)Both
Normal
details
BloodDetected and Quantified319.4 +/- 71.7 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified465.7(395.5-592.1) uMChildren (1-13 uears old)Both
Normal
details
BloodDetected and Quantified<500 uMInfant (0-1 year old)Not SpecifiedNormal