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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2025-05-29 18:09:53 UTC

HMDB ID

HMDB0000562

Secondary Accession Numbers

HMDB00562

Metabolite Identification

Common Name

Creatinine

Description

Creatinine or creatine anhydride is a member of the class of compounds known as imidazolidinones. Imidazolidinones are a class of 5-membered ring heterocycles structurally related to imidazole. Creatinine can also be classified as an amino acid derivative. Creatinine arises from the production of creatine. Creatine is synthesized primarily in the liver from the methylation of guanidino acetate by S-Adenosyl methionine (SAM). Guandino acetate is synthesized in the kidney from the amino acids arginine and glycine. Creatine is then phosphorylated to become the high-energy compound known as phosphocreatine. Creatine conversion to phosphocreatine is catalyzed by the enzyme creatine kinase. Creatinine is spontaneously formed during this reaction. In particular, the loss of a water molecule from creatine results in the formation of creatinine. Creatinine is transferred to the kidneys by blood plasma, whereupon it is eliminated from the body by glomerular filtration and partial tubular excretion. Creatinine is usually produced at a fairly constant rate by the body, which is roughly proportional to muscle mass and body size. Men are larger and generally have greater muscle mass than women, so men generally produce more creatinine than women. The typical reference range for creatinine in blood (plasma or serum) for women is about 45-90 µmol/L; for men 60-110 µmol/L. Creatinine levels in urine roughly correspond to the levels in serum with men generally producing more creatinine in their urine (7-16 mmol/L in men vs. 5-12 µmol/L in women). Creatinine is considered a waste product and is normally eliminated in large quantities by the kidneys through urinary excretion. Inefficient kidney/glomerular filtration will lead to elevated levels of creatinine in the serum. Measuring serum creatinine is a simple test and it is the most commonly used indicator of renal function. A rise in blood creatinine levels is observed only with marked damage to functioning nephrons in the kidney. Therefore, the serum creatinine test is not ideal for detecting early kidney disease. Levels of creatinine >120 µmol/L are suggestive of kidney injury or kidney failure, which may arise during sepsis, serious kidney infections or certain viral infections (COVID-19). Loss of kidney function can lead to the release of many pro-inflammatory compounds and uremic toxins into the blood stream, leading to further complications for those who are already ill. Other measures of kidney function involve the measurement of creatinine over sustained periods of time to determine the glomerular filtration rate (GFR) and the creatinine clearance. Creatine and creatinine are metabolized in the kidneys, muscle, liver, and pancreas. Recent studies have suggested that creatinine can be effective at killing bacteria of many species in both the Gram positive and Gram negative as well as diverse antibiotic resistant bacterial strains (PMID: 22293916 ). The mechanism by which creatinine kills bacteria is not presently known although it may serve to prevent urinary tract infections. A recent report also suggests that creatinine may have immunosuppressive properties (PMID: 21575742 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Methylglycocyamidine	ChEBI
1-Methylhydantoin-2-imide	ChEBI
2-Amino-1,5-dihydro-1-methyl-4H-imidazol-4-one	ChEBI
2-Amino-1-methylimidazolin-4-one	ChEBI
Creatine anhydride	ChEBI
Creatinina	ChEBI
Kreatinin	ChEBI
2-Amino-1-methyl-1,5-dihydroimidazol-4-one	HMDB
Krebiozen	HMDB
Sulfate salt, creatinine	HMDB
Creatinine sulfate salt	HMDB
Salt, creatinine sulfate	HMDB

Chemical Formula

C₄H₇N₃O

Average Molecular Weight

113.1179

Monoisotopic Molecular Weight

113.058911861

IUPAC Name

2-imino-1-methylimidazolidin-4-one

Traditional Name

creatinina

CAS Registry Number

60-27-5

SMILES

CN1CC(=O)NC1=N

InChI Identifier

InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)

InChI Key

DDRJAANPRJIHGJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Imidazolinone
2-imidazoline
Guanidine
N-acylimine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

lactam (CHEBI:16737 )
imidazolidinone (CHEBI:16737 )
a small molecule (CREATININE )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	303 °C (decomposes)	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	80.1 mg/mL at 16 °C	Not Available
LogP	-1.76	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	120.645	30932474
[M-H]-	MetCCS_train_neg	116.675	30932474
[M+H]+	Baker	123.929	30932474
[M+H]+	MetCCS_train_pos	123.404	30932474
[M-H]-	Not Available	118.6	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000019
[M+H]+	Not Available	123.6	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000019

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.92 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-1.1	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	4.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	56.19 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	38.81 m³·mol⁻¹	ChemAxon
Polarizability	10.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	123.705	31661259
DarkChem	[M-H]-	117.086	31661259
AllCCS	[M+H]+	124.702	32859911
AllCCS	[M-H]-	119.842	32859911
DeepCCS	[M+H]+	122.709	30932474
DeepCCS	[M-H]-	120.396	30932474
DeepCCS	[M-2H]-	156.623	30932474
DeepCCS	[M+Na]+	131.25	30932474
AllCCS	[M+H]+	124.7	32859911
AllCCS	[M+H-H2O]+	119.9	32859911
AllCCS	[M+NH4]+	129.1	32859911
AllCCS	[M+Na]+	130.4	32859911
AllCCS	[M-H]-	119.8	32859911
AllCCS	[M+Na-2H]-	122.5	32859911
AllCCS	[M+HCOO]-	125.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	0.17 minutes	32390414
Predicted by Siyang on May 30, 2022	8.5083 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.86 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	743.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	312.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	66.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	202.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	57.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	248.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	303.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	638.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	566.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	45.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	808.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	200.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	214.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	566.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	335.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	175.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Creatinine	CN1CC(=O)NC1=N	2522.9	Standard polar	33892256
Creatinine	CN1CC(=O)NC1=N	1266.6	Standard non polar	33892256
Creatinine	CN1CC(=O)NC1=N	1391.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Creatinine,1TMS,isomer #1	CN1CC(=O)N([Si](C)(C)C)C1=N	1466.5	Semi standard non polar	33892256
Creatinine,1TMS,isomer #1	CN1CC(=O)N([Si](C)(C)C)C1=N	1430.3	Standard non polar	33892256
Creatinine,1TMS,isomer #1	CN1CC(=O)N([Si](C)(C)C)C1=N	2641.0	Standard polar	33892256
Creatinine,1TMS,isomer #2	CN1CC(=O)NC1=N[Si](C)(C)C	1542.6	Semi standard non polar	33892256
Creatinine,1TMS,isomer #2	CN1CC(=O)NC1=N[Si](C)(C)C	1442.2	Standard non polar	33892256
Creatinine,1TMS,isomer #2	CN1CC(=O)NC1=N[Si](C)(C)C	2778.0	Standard polar	33892256
Creatinine,2TMS,isomer #1	CN1CC(=O)N([Si](C)(C)C)C1=N[Si](C)(C)C	1476.8	Semi standard non polar	33892256
Creatinine,2TMS,isomer #1	CN1CC(=O)N([Si](C)(C)C)C1=N[Si](C)(C)C	1471.8	Standard non polar	33892256
Creatinine,2TMS,isomer #1	CN1CC(=O)N([Si](C)(C)C)C1=N[Si](C)(C)C	2234.5	Standard polar	33892256
Creatinine,1TBDMS,isomer #1	CN1CC(=O)N([Si](C)(C)C(C)(C)C)C1=N	1677.5	Semi standard non polar	33892256
Creatinine,1TBDMS,isomer #1	CN1CC(=O)N([Si](C)(C)C(C)(C)C)C1=N	1667.4	Standard non polar	33892256
Creatinine,1TBDMS,isomer #1	CN1CC(=O)N([Si](C)(C)C(C)(C)C)C1=N	2640.9	Standard polar	33892256
Creatinine,1TBDMS,isomer #2	CN1CC(=O)NC1=N[Si](C)(C)C(C)(C)C	1780.3	Semi standard non polar	33892256
Creatinine,1TBDMS,isomer #2	CN1CC(=O)NC1=N[Si](C)(C)C(C)(C)C	1686.4	Standard non polar	33892256
Creatinine,1TBDMS,isomer #2	CN1CC(=O)NC1=N[Si](C)(C)C(C)(C)C	2859.6	Standard polar	33892256
Creatinine,2TBDMS,isomer #1	CN1CC(=O)N([Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C	1860.1	Semi standard non polar	33892256
Creatinine,2TBDMS,isomer #1	CN1CC(=O)N([Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C	1935.7	Standard non polar	33892256
Creatinine,2TBDMS,isomer #1	CN1CC(=O)N([Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C	2232.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Creatinine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-014i-0900000000-434db9fb715c467d6e22	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Creatinine GC-MS (2 TMS)	splash10-0l05-3930000000-0efef64758a717fd8a7b	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Creatinine GC-MS (3 TMS)	splash10-014i-0901000000-bd882951c92733ecbc9e	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Creatinine GC-EI-TOF (Non-derivatized)	splash10-014i-0900000000-434db9fb715c467d6e22	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Creatinine GC-MS (Non-derivatized)	splash10-0l05-3930000000-0efef64758a717fd8a7b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Creatinine GC-MS (Non-derivatized)	splash10-014i-0901000000-bd882951c92733ecbc9e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Creatinine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-2c788893921faeaa6548	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Creatinine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-01ox-9400000000-fc8e70dbbe2575dc0957	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-03di-5900000000-9a1d9dadbe33ae2d1306	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-0006-9000000000-e79b269b74d9c6e99118	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0006-9000000000-bfa35af1a437cbc8b5ec	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOF	splash10-03di-0900000000-57f60152c562a170b9fc	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOF	splash10-03di-1900000000-ef69e2d63505f5b30467	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOF	splash10-01ox-9500000000-88d102c7e4686e30b719	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOF	splash10-0006-9000000000-f87b49f5a20f18c9f6f3	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOF	splash10-0006-9000000000-1498f1dfaa82105e4414	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOF	splash10-03di-0900000000-87b686020b9ef983648c	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOF	splash10-03di-5900000000-5ac55d9993e2227ed724	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOF	splash10-0006-9000000000-ed919da9ef2eaa0e3b24	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOF	splash10-0006-9000000000-e0fbc3bd29181697fb8a	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOF	splash10-0006-9000000000-445863d7d688052704e5	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOF	splash10-03di-0900000000-844659480059fd60d69f	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine LC-ESI-QQ , negative-QTOF	splash10-03di-0900000000-57f60152c562a170b9fc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine LC-ESI-QQ , negative-QTOF	splash10-03di-1900000000-ef69e2d63505f5b30467	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine LC-ESI-QQ , negative-QTOF	splash10-01ox-9500000000-73580fadf144622204c8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine LC-ESI-QQ , negative-QTOF	splash10-0006-9000000000-f87b49f5a20f18c9f6f3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Creatinine LC-ESI-QQ , negative-QTOF	splash10-0006-9000000000-1498f1dfaa82105e4414	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatinine 10V, Positive-QTOF	splash10-03di-0900000000-41e3cbcd832bbcfa8cd8	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatinine 20V, Positive-QTOF	splash10-03di-6900000000-557a2affe27acf1b78f8	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatinine 40V, Positive-QTOF	splash10-0006-9000000000-daa2222b345889ef7ece	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatinine 10V, Negative-QTOF	splash10-03di-3900000000-233fc8a5c8c5754cc3f9	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatinine 20V, Negative-QTOF	splash10-0006-9000000000-11990e8b9bad7fdbeb0a	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatinine 40V, Negative-QTOF	splash10-0006-9000000000-c4791b13b30e29c01832	2015-05-27	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2012-12-04	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 400 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Amniotic Fluid
Blood
Breast Milk
Cerebrospinal Fluid (CSF)
Feces
Saliva
Sweat
Urine

Tissue Locations

Adipose Tissue
Bladder
Fibroblasts
Kidney
Liver
Neuron
Pancreas
Placenta
Platelet
Prostate
Skeletal Muscle
Spleen
Testis
Thyroid Gland

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Amniotic Fluid	Detected and Quantified	69.65 +/- 9.88 uM	Adult (>18 years old)	Both	Normal	16139832	details
Blood	Detected and Quantified	74.1 +/- 13.6 uM	Adult (>18 years old)	Both	Normal	28278231	details
Blood	Detected and Quantified	60 (50-80) uM	Adult (>18 years old)	Female	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	108.59(21.94) uM	Adult (>18 years old)	Both	Normal	26010610	details
Blood	Detected and Quantified	<106.195 uM	Adult (>18 years old)	Both	Normal	12675874	details
Blood	Detected and Quantified	60.00-115.0 uM	Adult (>18 years old)	Male	Normal	Vancouver Co...	details
Blood	Detected and Quantified	40.0-95.0 uM	Adult (>18 years old)	Female	Normal	Vancouver Co...	details
Blood	Detected and Quantified	66.7 +/- 9.3 uM	Adult (>18 years old)	Female	Normal	28278231	details
Blood	Detected and Quantified	83.3 +/- 10.3 uM	Adult (>18 years old)	Male	Normal	28278231	details
Blood	Detected and Quantified	31-55 uM	Children (1-13 uears old)	Female	Normal	Geigy Scientific ...	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	21505807	details
Blood	Detected and Quantified	43.32-74.26 uM	Adolescent (15 - <19 years old)	Both	Normal	CALIPER Paediatri...	details
Blood	Detected and Quantified	39.78-71.61 uM	Adolescent (12 - <15 years old)	Both	Normal	CALIPER Paediatri...	details
Blood	Detected and Quantified	27.41-53.93 uM	Children (5 - <12 years old)	Both	Normal	CALIPER Paediatri...	details
Blood	Detected and Quantified	17.68-38.01 uM	Children (2 - <5 years old)	Both	Normal	CALIPER Paediatri...	details
Blood	Detected and Quantified	8.84-31.83 uM	Children (15 days - <2 years old)	Both	Normal	CALIPER Paediatri...	details
Blood	Detected and Quantified	29.17-82.22 uM	Newborn (0 - <14 days old)	Both	Normal	CALIPER Paediatri...	details
Blood	Detected and Quantified	99.3 ± 49.41 uM	Adult (>18 years old)	Both	Normal	Quantitative comp...	details
Blood	Detected and Quantified	72 (57-93) uM	Adult (>18 years old)	Male	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	36-60 uM	Children (1-13 uears old)	Male	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	21.8(17.7-25.4) uM	Children (1-13 uears old)	Both	Normal	27294788	details
Blood	Detected and Quantified	21-75 uM	Not Specified	Not Specified	Normal	26069767	details
Blood	Detected and Quantified	53.0420-106.0840 uM	Not Specified	Not Specified	Normal	26537508	details
Blood	Detected and Quantified	8.840-26.521 uM	Newborn (0-30 days old)	Not Specified	Normal	24455331	details
Blood	Detected and Quantified	17.681-39.782 uM	Newborn (0-30 days old)	Not Specified	Normal	18310267	details
Blood	Detected and Quantified	44.202-132.605 uM	Adolescent (13-18 years old)	Not Specified	Normal	27702554	details
Blood	Detected and Quantified	79.563 +/- 17.681 uM	Adult (>18 years old)	Not Specified	Normal	12847698	details
Blood	Detected and Quantified	35-122 uM	Adult (>18 years old)	Female	Normal	15651030	details
Blood	Detected and Quantified	30-60 uM	Infant (0-1 year old)	Not Specified	Normal	2001103	details
Blood	Detected and Quantified	18-90 uM	Children (1-13 years old)	Female	Normal	9386672	details
Blood	Detected and Quantified	20-55 uM	Infant (0-1 year old)	Not Specified	Normal	20505955	details
Blood	Detected and Quantified	25-100 uM	Adult (>18 years old)	Not Specified	Normal	10102904	details
Blood	Detected and Quantified	73.5 +/- 15.0 uM	Newborn (0-30 days old)	Not Specified	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	87.57 ± 24.85 uM	Adult (>18 years old)	Both	Normal	Quantitative comp...	details
Blood	Detected and Quantified	74.12 +/- 10.91 uM	Adult (>18 years old)	Both	Normal	16139832	details
Blood	Detected and Quantified	89.37 ± 25.56 uM	Adult (>18 years old)	Both	Normal	Quantitative comp...	details
Blood	Detected and Quantified	96.44 ± 40.51 uM	Adult (>18 years old)	Both	Normal	Quantitative comp...	details
Blood	Detected and Quantified	97.8 ± 33.83 uM	Adult (>18 years old)	Both	Normal	Quantitative comp...	details
Blood	Detected and Quantified	82.6 +/- 26.2 uM	Adult (>18 years old)	Both	Normal	7296840	details
Blood	Detected and Quantified	60.0 (50.0 - 80.0) uM	Adult (>18 years old)	Female	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	72.0 (57.0 - 93.0) uM	Adult (>18 years old)	Male	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	86.6 +/- 18.8 uM	Adult (>18 years old)	Both	Normal	21359215	details
Blood	Detected and Quantified	90.7 ± 35.29 uM	Adult (>18 years old)	Both	Normal	Quantitative comp...	details
Blood	Detected and Quantified	90.21 ± 26.8 uM	Adult (>18 years old)	Both	Normal	Quantitative comp...	details
Blood	Detected and Quantified	90.02 ± 42.45 uM	Adult (>18 years old)	Both	Normal	Quantitative comp...	details
Blood	Detected and Quantified	96.64 ± 26.23 uM	Adult (>18 years old)	Both	Normal	Quantitative comp...	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Blood	Detected and Quantified	60-115 uM	Adult (>18 years old)	Both	Normal	The Metabolo...	details
Breast Milk	Detected and Quantified	39.9 +/- 7.9 uM	Adult (>18 years old)	Female	Normal	24027187	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	43 +/- 12 uM	Adult (>18 years old)	Both	Normal	18502700	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	65.2 (51.8-78.6) uM	Adult (>18 years old)	Both	Normal	7108550	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	64.95 (37.5-92.4) uM	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	details
Feces	Detected and Quantified	40 +/- 50 nmol/g wet feces	Adult (>18 years old)	Both	Normal	27624970	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Feces	Detected and Quantified	80 +/- 210 nmol/g wet feces	Adult (>18 years old)	Both	Normal	27624970	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Both	Normal	27609529	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Normal	27609529	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected and Quantified	6.49 +/- 1.92 uM	Adult (>18 years old)	Female	Normal	23857558	details
Saliva	Detected and Quantified	2.84 +/- 0.880 uM	Adult (>18 years old)	Female	Normal	Sugimoto et al. (...	details
Saliva	Detected and Quantified	3.93 +/- 1.43 uM	Adult (>18 years old)	Male	Normal	Sugimoto et al. (...	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected and Quantified	>10 uM	Adult (>18 years old)	Both	Normal	12097436	details
Saliva	Detected and Quantified	4.91 +/- 3.29.08 uM	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	details
Urine	Detected and Quantified	1069.4 uM	Newborn (0-30 days old)	Both	Normal	28315591	details
Urine	Detected and Quantified	90-1460 uM	Newborn (0-30 days old)	Both	Normal	24909877	details
Urine	Detected and Quantified	440 uM	Newborn (0-30 days old)	Both	Normal	24909877	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	22800120	details
Urine	Detected and Quantified	1081 +/- 1423 uM	Newborn (0-30 days old)	Both	Normal	31775291	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected and Quantified	10000 uM	Adult (>18 years old)	Both	Normal	6321058	details
Urine	Detected and Quantified	9310 (4670-13900) uM	Adult (>18 years old)	Male	Normal	978-0-911910-19-3	details
Urine	Detected and Quantified	6970 (3490-10500) uM	Adult (>18 years old)	Female	Normal	978-0-911910-19-3	details
Urine	Detected and Quantified	2300.0 (980.0-10520.0) uM	Newborn (0-30 days old)	Both	Normal	Geigy Scientific ... West Cadwell, N.J... Basel, Switzerlan...	details
Urine	Detected and Quantified	10460 +/- 2040 uM	Adult (>18 years old)	Male	Normal	Geigy Scientific ... West Cadwell, N.J... Basel, Switzerlan...	details
Urine	Detected and Quantified	6770 +/- 460 uM	Adult (>18 years old)	Female	Normal	Geigy Scientific ... West Cadwell, N.J... Basel, Switzerlan...	details
Urine	Detected and Quantified	12992.72 uM	Adult (>18 years old)	Male	Normal	Shaykhutdinov RA,...	details
Urine	Detected and Quantified	13309.73 uM	Adult (>18 years old)	Both	Normal	David F. Putnam C...	details
Urine	Detected and Quantified	14743 +/- 9797 uM	Adult (>18 years old)	Both	Normal	24023812	details
Urine	Detected and Quantified	12246 +/- 8369 uM	Adult (>18 years old)	Both	Normal	24023812	details
Urine	Detected and Quantified	500-35000 uM	Adult (>18 years old)	Not Specified	Normal	10102904	details
Urine	Detected and Quantified	8517 +/- 5053 uM	Adult (>18 years old)	Both	Normal	21389975	details
Urine	Detected and Quantified	12475 +/- 7955 uM	Adult (>18 years old)	Both	Normal	24023812	details
Urine	Detected and Quantified	10090 +/- 310 uM	Adult (>18 years old)	Not Specified	Normal	23209947	details
Urine	Detected and Quantified	19026.55 uM	Adult (>18 years old)	Both	Not Available	David F. Putnam C...	details
Urine	Detected and Quantified	5900-15000 uM	Adult (>18 years old)	Female	Normal	27012787	details
Urine	Detected and Quantified	9600-16000 uM	Adult (>18 years old)	Male	Normal	27012787	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	17022649	details
Urine	Detected and Quantified	2480-22900 uM	Adult (>18 years old)	Female	Normal	15651030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	35.54 (9.46) uM	Adult (>18 years old)	Female	Pregnancy	24704061	details
Blood	Detected and Quantified	45.1 uM	Newborn (0-30 days old)	Female	Bartter Syndrome, Type 4A, Neonatal, with Sensorineural Deafness	16583241	details
Blood	Detected and Quantified	203.328 uM	Adult (>18 years old)	Female	21-hydroxylase deficiency	11038205	details
Blood	Detected and Quantified	21.3(17.7-25.1) uM	Children (1-13 uears old)	Both	Environmental enteric dysfunction	27294788	details
Blood	Detected and Quantified	45-104 uM	Children (1-13 years old)	Both	Primary Hypomagnesemia	12720080	details
Blood	Detected and Quantified	144 uM	Adult (>18 years old)	Male	Lesch-Nyhan syndrome	15965771	details
Blood	Detected and Quantified	53.042 uM	Adult (>18 years old)	Male	Primary Hypomagnesemia	10337938	details
Blood	Detected and Quantified	148.57(48.24) uM	Adult (>18 years old)	Both	Heart failure with reduced ejection fraction	26010610	details
Blood	Detected and Quantified	140.68(40.76) uM	Adult (>18 years old)	Both	Heart failure with preserved ejection fraction	26010610	details
Blood	Detected and Quantified	78 uM	Newborn (0-30 days old)	Female	Bartter Syndrome, Type 2, Antenatal	26069767	details
Blood	Detected and Quantified	36.96 (8.1) uM	Adult (>18 years old)	Female	Pregnancy with fetus having congenital heart defect	24704061	details
Blood	Detected and Quantified	53.7 +/- 14.6 uM	Adult (>18 years old)	Female	Pregnancy	23535240	details
Blood	Detected and Quantified	55.9 +/- 14.0 uM	Adult (>18 years old)	Female	Pregnancy with fetuses with trisomy 18	23535240	details
Blood	Detected and Quantified	48.0 (11.9) uM	Adult (>18 years old)	Female	Pregnancy	23313728	details
Blood	Detected and Quantified	50.1 (12.6) uM	Adult (>18 years old)	Female	Down syndrome pregnancy	23313728	details
Blood	Detected and Quantified	55.1 (14.7) uM	Adult (>18 years old)	Female	Pregnancy	23159745	details
Blood	Detected and Quantified	56.7 (14.5) uM	Adult (>18 years old)	Female	Pregnancy	22494326	details
Blood	Detected and Quantified	56.8 (11.8) uM	Adult (>18 years old)	Female	Early preeclampsia	22494326	details
Blood	Detected and Quantified	65.418 (44.202-80.447) uM	Adult (>18 years old)	Both	Partial lipodystrophy	28754454	details
Blood	Detected and Quantified	200(140-420) uM	Adult (>18 years old)	Both	Sepsis	26847922	details
Blood	Detected and Quantified	1203.540 +/- 407.0796 uM	Adult (>18 years old)	Both	Uremia	12675874	details
Blood	Detected and Quantified	87 uM	Infant (0-1 year old)	Female	Long-chain Fatty Acids, Defect in Transport of	3185635	details
Blood	Detected and Quantified	115 uM	Adult (>18 years old)	Male	Dimethylglycinuria	10102904	details
Blood	Detected and Quantified	27-60 uM	Infant (0-1 year old)	Both	Hypoparathyroidism-retardation-dysmorphism syndrome	2001103	details
Blood	Detected and Quantified	18 uM	Children (1-13 years old)	Female	Cerebral creatine deficiency syndrome 2	9386672	details
Blood	Detected and Quantified	33-37 uM	Adult (>18 years old)	Female	Cerebral creatine deficiency syndrome 2	15651030	details
Blood	Detected and Quantified	53.042 uM	Adult (>18 years old)	Female	Phosphoribosylpyrophosphate Synthetase Superactivity	12847698	details
Blood	Detected and Quantified	63.2 (16.5) uM	Adult (>18 years old)	Female	Late-onset preeclampsia	23159745	details
Blood	Detected and Quantified	48.622 (34.477-93.708) uM	Adult (>18 years old)	Both	Lipodystrophy, Congenital Generalized	28754454	details
Blood	Detected and Quantified	56.578 (49.506-74.259) uM	Adult (>18 years old)	Both	Familial partial lipodystrophy	28754454	details
Blood	Detected and Quantified	35.361 uM	Adolescent (13-18 years old)	Not Available	Brown-Vialetto-Van Laere Syndrome 1	27702554	details
Blood	Detected and Quantified	62.766-71.607 uM	Children (1-13 years old)	Female	Bartter Syndrome, Type 4B, Neonatal, With Sensorineural Deafness	18310267	details
Blood	Detected and Quantified	81.331 uM	Infant (0-1 year old)	Female	Bartter Syndrome, Type 4B, Neonatal, With Sensorineural Deafness	18310267	details
Blood	Detected and Quantified	175.923 uM	Newborn (0-30 days old)	Female	Bartter Syndrome, Type 4B, Neonatal, With Sensorineural Deafness	18310267	details
Blood	Detected and Quantified	166.198 uM	Newborn (0-30 days old)	Not Available	Pseudohypoaldosteronism, type I, autosomal dominant	24455331	details
Blood	Detected and Quantified	79.563 uM	Adult (>18 years old)	Male	Bartter Syndrome, Type 4A, Neonatal, with Sensorineural Deafness	26537508	details
Blood	Detected and Quantified	40.3 +/- 14.5 uM	Adult (>18 years old)	Both	Hyperoxalemia	15353324	details
Blood	Detected and Quantified	35.23 +/- 5.28 uM	Adult (>18 years old)	Both	Canavan disease	16139832	details
Blood	Detected and Quantified	57.5 (27.00-88.00) uM	Adult (>18 years old)	Both	Isovaleric acidemia	MetaGene: Metabol...	details
Blood	Detected and Quantified	209.5 (90.00-329.00) uM	Children (1-13 years old)	Both	Isovaleric acidemia	MetaGene: Metabol...	details
Blood	Detected and Quantified	440.7 +/- 44.2 uM	Adult (>18 years old)	Both	Chronic renal failure	7296840	details
Blood	Detected and Quantified	86.9 +/- 44.5 uM	Adult (>18 years old)	Both	Heart Transplant	21359215	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Pancreatic cancer	21505807	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	gastric cancer	21443661	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	superficial gastric cancer	21443661	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Ulcerative colitis	27609529	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Unclassified IBD	27609529	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Crohns disease	27609529	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Both	Ulcerative colitis	27609529	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Both	Crohns disease	27609529	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27015276	details
Saliva	Detected and Quantified	9.65 +/- 3.44 uM	Adult (>18 years old)	Male	Frontotemporal lobe dementia	23857558	details
Saliva	Detected and Quantified	22.80 +/- 20.41 uM	Adult (>18 years old)	Male	Alzheimer's disease	23857558	details
Saliva	Detected and Quantified	10.53 +/- 2.45 uM	Adult (>18 years old)	Both	Lewy body disease	23857558	details
Sweat	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Specified	screen-positive CF	Adriana Nori...	details
Urine	Detected and Quantified	3787.61 uM	Adult (>18 years old)	Both	Paraquat poisoning	9625050	details
Urine	Detected and Quantified	6626 +/- 192 uM	Adult (>18 years old)	Both	Tyrosinemia I	19551947	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Bladder cancer	28157703	details
Urine	Detected and Quantified	25000-30000 uM	Adult (>18 years old)	Male	Dimethylglycinuria	10102904	details
Urine	Detected and Quantified	680-3150 uM	Adult (>18 years old)	Female	Cerebral creatine deficiency syndrome 2	15651030	details
Urine	Detected and Quantified	3618 +/- 78 uM	Adult (>18 years old)	Both	3-Hydroxy-3- methylglutaryl-CoA lyase (HL) deficency	19551947	details
Urine	Detected and Quantified	2614 +/- 74 uM	Adult (>18 years old)	Both	3-Hydroxy-3- methylglutaryl-CoA lyase (HL) deficency	19551947	details
Urine	Detected and Quantified	4738 +/- 194 uM	Adult (>18 years old)	Both	Arginosuccinic aciduria	19551947	details
Urine	Detected and Quantified	13780 +/- 554 uM	Adult (>18 years old)	Both	Propionic acidemia	19551947	details
Urine	Detected and Quantified	19141 +/- 2334 uM	Adult (>18 years old)	Both	Propionic acidemia	19551947	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25105552	details
Urine	Detected and Quantified	5930 +/- 197 uM	Adult (>18 years old)	Both	Tyrosinemia I	19551947	details
Urine	Detected and Quantified	3938 +/- 279 uM	Adult (>18 years old)	Both	Phenylketonuria	19551947	details
Urine	Detected and Quantified	6112 +/- 305 uM	Adult (>18 years old)	Both	Phenylketonuria	19551947	details
Urine	Detected and Quantified	14416 +/- 983 uM	Adult (>18 years old)	Both	Maple syrup urine disease	19551947	details
Urine	Detected and Quantified	623 +/- 15 uM	Adult (>18 years old)	Both	Aminoaciduria	19551947	details
Urine	Detected and Quantified	1805.31 uM	Adult (>18 years old)	Both	Paraquat poisoning	9625050	details
Urine	Detected and Quantified	78.2 +/- 19 uM	Adult (>18 years old)	Both	3-Methylcrotonyl-CoA Carboxylase Deficiency	25732994	details
Urine	Detected and Quantified	6365.04-7072.27 uM	Adult (>18 years old)	Male	Primary Hypomagnesemia	10337938	details
Urine	Detected and Quantified	1194.69 uM	Adult (>18 years old)	Both	Paraquat poisoning	9625050	details
Urine	Detected and Quantified	1061.95 uM	Adult (>18 years old)	Both	Paraquat poisoning	9625050	details
Urine	Detected and Quantified	9700 uM	Adult (>18 years old)	Both	Paraquat poisoning	9625050	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Schizophrenia	22800120	details

Associated Disorders and Diseases

Disease References

Familial partial lipodystrophy
Akinci G, Topaloglu H, Demir T, Danyeli AE, Talim B, Keskin FE, Kadioglu P, Talip E, Altay C, Yaylali GF, Bilen H, Nur B, Demir L, Onay H, Akinci B: Clinical spectra of neuromuscular manifestations in patients with lipodystrophy: A multicenter study. Neuromuscul Disord. 2017 Oct;27(10):923-930. doi: 10.1016/j.nmd.2017.05.015. Epub 2017 Jun 1. [PubMed:28754454 ]
Late-onset preeclampsia
Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: First-trimester metabolomic detection of late-onset preeclampsia. Am J Obstet Gynecol. 2013 Jan;208(1):58.e1-7. doi: 10.1016/j.ajog.2012.11.003. Epub 2012 Nov 13. [PubMed:23159745 ]
Primary hypomagnesemia
Jin-no Y, Kamiya Y, Okada M, Hirako M, Takada N, Kawaguchi M: Primary hypomagnesemia caused by isolated magnesium malabsorption: atypical case in adult. Intern Med. 1999 Mar;38(3):261-5. [PubMed:10337938 ] Kari JA, Farouq M, Alshaya HO: Familial hypomagnesemia with hypercalciuria and nephrocalcinosis. Pediatr Nephrol. 2003 Jun;18(6):506-10. Epub 2003 Apr 29. [PubMed:12720080 ]
Lesch-Nyhan syndrome
Gregoric A, Rabelink GM, Kokalj Vokac N, Varda NM, Zagradisnik B: Eighteen-year follow-up of a patient with partial hypoxanthine phosphoribosyltransferase deficiency and a new mutation. Pediatr Nephrol. 2005 Sep;20(9):1346-8. Epub 2005 Jun 18. [PubMed:15965771 ]
21-Hydroxylase deficiency
Warinner SA, Zimmerman D, Thompson GB, Grant CS: Study of three patients with congenital adrenal hyperplasia treated by bilateral adrenalectomy. World J Surg. 2000 Nov;24(11):1347-52. [PubMed:11038205 ]
Bartter Syndrome, Type 4A, Neonatal, with Sensorineural Deafness
Zaffanello M, Taranta A, Palma A, Bettinelli A, Marseglia GL, Emma F: Type IV Bartter syndrome: report of two new cases. Pediatr Nephrol. 2006 Jun;21(6):766-70. doi: 10.1007/s00467-006-0090-x. Epub 2006 Apr 1. [PubMed:16583241 ] Heilberg IP, Totoli C, Calado JT: Adult presentation of Bartter syndrome type IV with erythrocytosis. Einstein (Sao Paulo). 2015 Oct-Dec;13(4):604-6. doi: 10.1590/S1679-45082015RC3013. Epub 2015 Oct 30. [PubMed:26537508 ]
Bartter Syndrome, Type 2, Antenatal
Chan WK, To KF, Tong JH, Law CW: Paradoxical hypertension and salt wasting in Type II Bartter syndrome. Clin Kidney J. 2012 Jun;5(3):217-20. doi: 10.1093/ckj/sfs026. Epub 2012 Mar 29. [PubMed:26069767 ]
Pseudohypoaldosteronism, type I, autosomal dominant
Bowden SA, Cozzi C, Hickey SE, Thrush DL, Astbury C, Nuthakki S: Autosomal dominant pseudohypoaldosteronism type 1 in an infant with salt wasting crisis associated with urinary tract infection and obstructive uropathy. Case Rep Endocrinol. 2013;2013:524647. doi: 10.1155/2013/524647. Epub 2013 Dec 19. [PubMed:24455331 ]
Bartter Syndrome, Type 4B, Neonatal, With Sensorineural Deafness
Nozu K, Inagaki T, Fu XJ, Nozu Y, Kaito H, Kanda K, Sekine T, Igarashi T, Nakanishi K, Yoshikawa N, Iijima K, Matsuo M: Molecular analysis of digenic inheritance in Bartter syndrome with sensorineural deafness. J Med Genet. 2008 Mar;45(3):182-6. doi: 10.1136/jmg.2007.052944. [PubMed:18310267 ]
Brown-Vialetto-Van Laere Syndrome 1
Udhayabanu T, Subramanian VS, Teafatiller T, Gowda VK, Raghavan VS, Varalakshmi P, Said HM, Ashokkumar B: SLC52A2 [p.P141T] and SLC52A3 [p.N21S] causing Brown-Vialetto-Van Laere Syndrome in an Indian patient: First genetically proven case with mutations in two riboflavin transporters. Clin Chim Acta. 2016 Nov 1;462:210-214. doi: 10.1016/j.cca.2016.09.022. Epub 2016 Oct 1. [PubMed:27702554 ]
Pregnancy
Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: Metabolomics and first-trimester prediction of early-onset preeclampsia. J Matern Fetal Neonatal Med. 2012 Oct;25(10):1840-7. doi: 10.3109/14767058.2012.680254. Epub 2012 Apr 28. [PubMed:22494326 ] Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: First-trimester metabolomic detection of late-onset preeclampsia. Am J Obstet Gynecol. 2013 Jan;208(1):58.e1-7. doi: 10.1016/j.ajog.2012.11.003. Epub 2012 Nov 13. [PubMed:23159745 ] Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: Metabolomic analysis for first-trimester Down syndrome prediction. Am J Obstet Gynecol. 2013 May;208(5):371.e1-8. doi: 10.1016/j.ajog.2012.12.035. Epub 2013 Jan 8. [PubMed:23313728 ] Bahado-Singh RO, Akolekar R, Chelliah A, Mandal R, Dong E, Kruger M, Wishart DS, Nicolaides K: Metabolomic analysis for first-trimester trisomy 18 detection. Am J Obstet Gynecol. 2013 Jul;209(1):65.e1-9. doi: 10.1016/j.ajog.2013.03.028. Epub 2013 Mar 25. [PubMed:23535240 ] Bahado-Singh RO, Ertl R, Mandal R, Bjorndahl TC, Syngelaki A, Han B, Dong E, Liu PB, Alpay-Savasan Z, Wishart DS, Nicolaides KH: Metabolomic prediction of fetal congenital heart defect in the first trimester. Am J Obstet Gynecol. 2014 Sep;211(3):240.e1-240.e14. doi: 10.1016/j.ajog.2014.03.056. Epub 2014 Apr 1. [PubMed:24704061 ]
Lipodystrophy, Congenital Generalized
Akinci G, Topaloglu H, Demir T, Danyeli AE, Talim B, Keskin FE, Kadioglu P, Talip E, Altay C, Yaylali GF, Bilen H, Nur B, Demir L, Onay H, Akinci B: Clinical spectra of neuromuscular manifestations in patients with lipodystrophy: A multicenter study. Neuromuscul Disord. 2017 Oct;27(10):923-930. doi: 10.1016/j.nmd.2017.05.015. Epub 2017 Jun 1. [PubMed:28754454 ]
Partial lipodystrophy
Akinci G, Topaloglu H, Demir T, Danyeli AE, Talim B, Keskin FE, Kadioglu P, Talip E, Altay C, Yaylali GF, Bilen H, Nur B, Demir L, Onay H, Akinci B: Clinical spectra of neuromuscular manifestations in patients with lipodystrophy: A multicenter study. Neuromuscul Disord. 2017 Oct;27(10):923-930. doi: 10.1016/j.nmd.2017.05.015. Epub 2017 Jun 1. [PubMed:28754454 ]
Phosphoribosylpyrophosphate Synthetase Superactivity
Garcia-Pavia P, Torres RJ, Rivero M, Ahmed M, Garcia-Puig J, Becker MA: Phosphoribosylpyrophosphate synthetase overactivity as a cause of uric acid overproduction in a young woman. Arthritis Rheum. 2003 Jul;48(7):2036-41. doi: 10.1002/art.11058. [PubMed:12847698 ]
Cerebral creatine deficiency syndrome 2
Caldeira Araujo H, Smit W, Verhoeven NM, Salomons GS, Silva S, Vasconcelos R, Tomas H, Tavares de Almeida I, Jakobs C, Duran M: Guanidinoacetate methyltransferase deficiency identified in adults and a child with mental retardation. Am J Med Genet A. 2005 Mar 1;133A(2):122-7. [PubMed:15651030 ] Schulze A, Hess T, Wevers R, Mayatepek E, Bachert P, Marescau B, Knopp MV, De Deyn PP, Bremer HJ, Rating D: Creatine deficiency syndrome caused by guanidinoacetate methyltransferase deficiency: diagnostic tools for a new inborn error of metabolism. J Pediatr. 1997 Oct;131(4):626-31. [PubMed:9386672 ]
Hypoparathyroidism-retardation-dysmorphism syndrome
Sanjad SA, Sakati NA, Abu-Osba YK, Kaddoura R, Milner RD: A new syndrome of congenital hypoparathyroidism, severe growth failure, and dysmorphic features. Arch Dis Child. 1991 Feb;66(2):193-6. [PubMed:2001103 ]
Long-chain Fatty Acids, Defect in Transport of
Treem WR, Stanley CA, Finegold DN, Hale DE, Coates PM: Primary carnitine deficiency due to a failure of carnitine transport in kidney, muscle, and fibroblasts. N Engl J Med. 1988 Nov 17;319(20):1331-6. doi: 10.1056/NEJM198811173192006. [PubMed:3185635 ]
Uremia
Vanholder R, De Smet R, Glorieux G, Argiles A, Baurmeister U, Brunet P, Clark W, Cohen G, De Deyn PP, Deppisch R, Descamps-Latscha B, Henle T, Jorres A, Lemke HD, Massy ZA, Passlick-Deetjen J, Rodriguez M, Stegmayr B, Stenvinkel P, Tetta C, Wanner C, Zidek W: Review on uremic toxins: classification, concentration, and interindividual variability. Kidney Int. 2003 May;63(5):1934-43. doi: 10.1046/j.1523-1755.2003.00924.x. [PubMed:12675874 ]
Sepsis
Ferrario M, Cambiaghi A, Brunelli L, Giordano S, Caironi P, Guatteri L, Raimondi F, Gattinoni L, Latini R, Masson S, Ristagno G, Pastorelli R: Mortality prediction in patients with severe septic shock: a pilot study using a target metabolomics approach. Sci Rep. 2016 Feb 5;6:20391. doi: 10.1038/srep20391. [PubMed:26847922 ]
Hyperoxalemia
Ogawa Y, Machida N, Jahana M, Gakiya M, Chinen Y, Oda M, Morozumi M, Sugaya K: Major factors modulating the serum oxalic acid level in hemodialysis patients. Front Biosci. 2004 Sep 1;9:2901-8. [PubMed:15353324 ]
Canavan disease
Tavazzi B, Lazzarino G, Leone P, Amorini AM, Bellia F, Janson CG, Di Pietro V, Ceccarelli L, Donzelli S, Francis JS, Giardina B: Simultaneous high performance liquid chromatographic separation of purines, pyrimidines, N-acetylated amino acids, and dicarboxylic acids for the chemical diagnosis of inborn errors of metabolism. Clin Biochem. 2005 Nov;38(11):997-1008. Epub 2005 Sep 1. [PubMed:16139832 ]
Isovaleric acidemia
G.Frauendienst-Egger, Friedrich K. Trefz (2017). MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de). METAGENE consortium.
Chronic renal failure
Kikuchi T, Orita Y, Ando A, Mikami H, Fujii M, Okada A, Abe H: Liquid-chromatographic determination of guanidino compounds in plasma and erythrocyte of normal persons and uremic patients. Clin Chem. 1981 Nov;27(11):1899-902. [PubMed:7296840 ]
Stomach cancer
Yu L, Aa J, Xu J, Sun M, Qian S, Cheng L, Yang S, Shi R: Metabolomic phenotype of gastric cancer and precancerous stages based on gas chromatography time-of-flight mass spectrometry. J Gastroenterol Hepatol. 2011 Aug;26(8):1290-7. doi: 10.1111/j.1440-1746.2011.06724.x. [PubMed:21443661 ]
Pancreatic cancer
OuYang D, Xu J, Huang H, Chen Z: Metabolomic profiling of serum from human pancreatic cancer patients using 1H NMR spectroscopy and principal component analysis. Appl Biochem Biotechnol. 2011 Sep;165(1):148-54. doi: 10.1007/s12010-011-9240-0. Epub 2011 Apr 20. [PubMed:21505807 ]
Early preeclampsia
Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: Metabolomics and first-trimester prediction of early-onset preeclampsia. J Matern Fetal Neonatal Med. 2012 Oct;25(10):1840-7. doi: 10.3109/14767058.2012.680254. Epub 2012 Apr 28. [PubMed:22494326 ]
Ulcerative colitis
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 ]
Crohn's disease
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 ]
Frontotemporal dementia
Tsuruoka M, Hara J, Hirayama A, Sugimoto M, Soga T, Shankle WR, Tomita M: Capillary electrophoresis-mass spectrometry-based metabolome analysis of serum and saliva from neurodegenerative dementia patients. Electrophoresis. 2013 Oct;34(19):2865-72. doi: 10.1002/elps.201300019. Epub 2013 Sep 6. [PubMed:23857558 ]
Alzheimer's disease
Tsuruoka M, Hara J, Hirayama A, Sugimoto M, Soga T, Shankle WR, Tomita M: Capillary electrophoresis-mass spectrometry-based metabolome analysis of serum and saliva from neurodegenerative dementia patients. Electrophoresis. 2013 Oct;34(19):2865-72. doi: 10.1002/elps.201300019. Epub 2013 Sep 6. [PubMed:23857558 ]
Lewy body disease
Tsuruoka M, Hara J, Hirayama A, Sugimoto M, Soga T, Shankle WR, Tomita M: Capillary electrophoresis-mass spectrometry-based metabolome analysis of serum and saliva from neurodegenerative dementia patients. Electrophoresis. 2013 Oct;34(19):2865-72. doi: 10.1002/elps.201300019. Epub 2013 Sep 6. [PubMed:23857558 ]
Cystic fibrosis
Adriana Nori de Macedo. Robust capillary electrophoresis methods for biomarker discovery and routine measurements in clinical and epidemiological applications. March 2017 [Link]
Colorectal cancer
Ni Y, Xie G, Jia W: Metabonomics of human colorectal cancer: new approaches for early diagnosis and biomarker discovery. J Proteome Res. 2014 Sep 5;13(9):3857-70. doi: 10.1021/pr500443c. Epub 2014 Aug 14. [PubMed:25105552 ] 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 ] 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 ]
Maple syrup urine disease
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 ]
Phenylketonuria
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 ]
Tyrosinemia I
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 ]
Propionic acidemia
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 ]
Dimethylglycine Dehydrogenase Deficiency
Moolenaar SH, Poggi-Bach J, Engelke UF, Corstiaensen JM, Heerschap A, de Jong JG, Binzak BA, Vockley J, Wevers RA: Defect in dimethylglycine dehydrogenase, a new inborn error of metabolism: NMR spectroscopy study. Clin Chem. 1999 Apr;45(4):459-64. [PubMed:10102904 ]
Schizophrenia
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 ]
3-Methyl-crotonyl-glycinuria
Thomsen JA, Lund AM, Olesen JH, Mohr M, Rasmussen J: Is L-Carnitine Supplementation Beneficial in 3-Methylcrotonyl-CoA Carboxylase Deficiency? JIMD Rep. 2015;21:79-88. doi: 10.1007/8904_2014_393. Epub 2015 Mar 3. [PubMed:25732994 ]
Paraquat poisoning
Bairaktari E, Katopodis K, Siamopoulos KC, Tsolas O: Paraquat-induced renal injury studied by 1H nuclear magnetic resonance spectroscopy of urine. Clin Chem. 1998 Jun;44(6 Pt 1):1256-61. [PubMed:9625050 ]

Associated OMIM IDs

300322 (Lesch-Nyhan syndrome)
603376 (Long-chain Fatty Acids, Defect in Transport of)
241410 (Hypoparathyroidism-retardation-dysmorphism syndrome)
612736 (Cerebral creatine deficiency syndrome 2)
300661 (Phosphoribosylpyrophosphate Synthetase Superactivity)
608594 (Lipodystrophy, Congenital Generalized)
608600 (Familial partial lipodystrophy)
211530 (Brown-Vialetto-Van Laere Syndrome 1)
613090 (Bartter Syndrome, Type 4B, Neonatal, With Sensorineural Deafness)
177735 (Pseudohypoaldosteronism, type I, autosomal dominant)
241200 (Bartter Syndrome, Type 2, Antenatal)
602522 (Bartter Syndrome, Type 4A, Neonatal, with Sensorineural Deafness)
201910 (21-Hydroxylase deficiency)
271900 (Canavan disease)
248250 (Primary hypomagnesemia)
137215 (Stomach cancer)
260350 (Pancreatic cancer)
243500 (Isovaleric acidemia)
266600 (Crohn's disease)
600274 (Frontotemporal dementia)
104300 (Alzheimer's disease)
219700 (Cystic fibrosis)
210200 (3-Methyl-crotonyl-glycinuria)
181500 (Schizophrenia)
114500 (Colorectal cancer)
248600 (Maple syrup urine disease)
261600 (Phenylketonuria)
276700 (Tyrosinemia I)
605850 (Dimethylglycine Dehydrogenase Deficiency)
606054 (Propionic acidemia)

External Links

DrugBank ID

DB11846

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

588

PDB ID

Not Available

ChEBI ID

16737

Food Biomarker Ontology

Not Available

VMH ID

CRTN

MarkerDB ID

MDB00000188

Good Scents ID

rw1231881

References

Synthesis Reference

Reddick, Rebecca E.; Kenyon, George L. Syntheses and NMR studies of specifically labeled [2-15N]phosphocreatine, [2-15N]creatinine, and related 15N-labeled compounds. Journal of the American Chemical Society (1987), 109(14), 4380-7.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

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 ]
Silwood CJ, Lynch E, Claxson AW, Grootveld MC: 1H and (13)C NMR spectroscopic analysis of human saliva. J Dent Res. 2002 Jun;81(6):422-7. [PubMed:12097436 ]
A J, Trygg J, Gullberg J, Johansson AI, Jonsson P, Antti H, Marklund SL, Moritz T: Extraction and GC/MS analysis of the human blood plasma metabolome. Anal Chem. 2005 Dec 15;77(24):8086-94. [PubMed:16351159 ]
Bairaktari E, Katopodis K, Siamopoulos KC, Tsolas O: Paraquat-induced renal injury studied by 1H nuclear magnetic resonance spectroscopy of urine. Clin Chem. 1998 Jun;44(6 Pt 1):1256-61. [PubMed:9625050 ]
Vaidya VS, Bonventre JV: Mechanistic biomarkers for cytotoxic acute kidney injury. Expert Opin Drug Metab Toxicol. 2006 Oct;2(5):697-713. [PubMed:17014390 ]
Kohnle M, Pietruck F, Kribben A, Philipp T, Heemann U, Witzke O: Ezetimibe for the treatment of uncontrolled hypercholesterolemia in patients with high-dose statin therapy after renal transplantation. Am J Transplant. 2006 Jan;6(1):205-8. [PubMed:16433776 ]
Fostel J, Boneva R, Lloyd A: Exploration of the gene expression correlates of chronic unexplained fatigue using factor analysis. Pharmacogenomics. 2006 Apr;7(3):441-54. [PubMed:16610954 ]
Mori A, Watanabe Y, Fujimoto N: Fluorometrical analysis of guanidino compounds in human cerebrospinal fluid. J Neurochem. 1982 Feb;38(2):448-50. [PubMed:7108550 ]
Ullmann AJ, Sanz MA, Tramarin A, Barnes RA, Wu W, Gerlach BA, Krobot KJ, Gerth WC: Prospective study of amphotericin B formulations in immunocompromised patients in 4 European countries. Clin Infect Dis. 2006 Aug 15;43(4):e29-38. Epub 2006 Jul 10. [PubMed:16838223 ]
Lebkowska U, Malyszko J, Brzosko S, Lebkowski W, Malyszko JS, Janica J, Kowalewski R, Gacko M, Mysliwiec M, Walecki J: Renal artery resistance index, thyroid hormones, and thyroid volume in the early kidney transplants recipients. Transplant Proc. 2006 Jan-Feb;38(1):62-5. [PubMed:16504665 ]
Sarnak MJ, Katz R, Stehman-Breen CO, Fried LF, Jenny NS, Psaty BM, Newman AB, Siscovick D, Shlipak MG: Cystatin C concentration as a risk factor for heart failure in older adults. Ann Intern Med. 2005 Apr 5;142(7):497-505. [PubMed:15809461 ]
Mancini GM, Catsman-Berrevoets CE, de Coo IF, Aarsen FK, Kamphoven JH, Huijmans JG, Duran M, van der Knaap MS, Jakobs C, Salomons GS: Two novel mutations in SLC6A8 cause creatine transporter defect and distinctive X-linked mental retardation in two unrelated Dutch families. Am J Med Genet A. 2005 Jan 30;132A(3):288-95. [PubMed:15690373 ]
Shlipak MG, Katz R, Fried LF, Jenny NS, Stehman-Breen C, Newman AB, Siscovick D, Psaty BM, Sarnak MJ: Cystatin-C and mortality in elderly persons with heart failure. J Am Coll Cardiol. 2005 Jan 18;45(2):268-71. [PubMed:15653026 ]
Rule AD, Larson TS, Bergstralh EJ, Slezak JM, Jacobsen SJ, Cosio FG: Using serum creatinine to estimate glomerular filtration rate: accuracy in good health and in chronic kidney disease. Ann Intern Med. 2004 Dec 21;141(12):929-37. [PubMed:15611490 ]
Sherman DS, Fish DN, Teitelbaum I: Assessing renal function in cirrhotic patients: problems and pitfalls. Am J Kidney Dis. 2003 Feb;41(2):269-78. [PubMed:12552488 ]
Benohr P, Grenz A, Hartmann JT, Muller GA, Blaschke S: Cystatin C--a marker for assessment of the glomerular filtration rate in patients with cisplatin chemotherapy. Kidney Blood Press Res. 2006;29(1):32-5. Epub 2006 Mar 2. [PubMed:16582575 ]
Szmidt J, Galazka Z, Frunze S, Grochowiecki T, Nazarewski S, Durlik M, Jakimowicz T, Wojtaszek M, Grygiel K, Paczek L: Secondary kidney transplantation in a patient 16 years after simultaneous pancreas and kidney transplantation--a case report. Ann Transplant. 2006;11(1):40-2. [PubMed:17025029 ]
Bengtsson C, Lapidus L, Stendahl C, Waldenstrom J: Hyperuricaemia and risk of cardiovascular disease and overall death. A 12-year follow-up of participants in the population study of women in Gothenburg, Sweden. Acta Med Scand. 1988;224(6):549-55. [PubMed:3207067 ]
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 ]
Knuplez E, Marsche G: An Updated Review of Pro- and Anti-Inflammatory Properties of Plasma Lysophosphatidylcholines in the Vascular System. Int J Mol Sci. 2020 Jun 24;21(12). pii: ijms21124501. doi: 10.3390/ijms21124501. [PubMed:32599910 ]
McDonald T, Drescher KM, Weber A, Tracy S: Creatinine inhibits bacterial replication. J Antibiot (Tokyo). 2012 Mar;65(3):153-156. doi: 10.1038/ja.2011.131. Epub 2012 Feb 1. [PubMed:22293916 ]
Leland KM, McDonald TL, Drescher KM: Effect of creatine, creatinine, and creatine ethyl ester on TLR expression in macrophages. Int Immunopharmacol. 2011 Sep;11(9):1341-7. doi: 10.1016/j.intimp.2011.04.018. Epub 2011 May 14. [PubMed:21575742 ]

Showing metabocard for Creatinine (HMDB0000562)

MOL for HMDB0000562 (Creatinine)

3D MOL for HMDB0000562 (Creatinine)

3D SDF for HMDB0000562 (Creatinine)

3D-SDF for HMDB0000562 (Creatinine)

PDB for HMDB0000562 (Creatinine)

3D PDB for HMDB0000562 (Creatinine)

SMILES for HMDB0000562 (Creatinine)

INCHI for HMDB0000562 (Creatinine)

Structure for HMDB0000562 (Creatinine)

3D Structure for HMDB0000562 (Creatinine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra