Livestock Metabolome Database: Showing metabocard for Creatinine (LMDB00180)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-13 19:44:07 UTC

Update Date

2021-04-30 20:57:57 UTC

Lmdb

LMDB00180

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Creatinine

Description

Creatinine or creatine anhydride, is a breakdown product of creatine phosphate in muscle. The loss of 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. 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; therefore this test is not suitable for detecting early kidney disease. The typical reference range for women is considered about 45-90 umol/l, for men 60-110 umol/l. Creatine and creatinine are metabolized in the kidneys, muscle, liver and pancreas.

Structure

MOL SDF PDB SMILES InChI

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

Status

Detected and Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
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	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-014i-0900000000-434db9fb715c467d6e22	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0l05-3930000000-0efef64758a717fd8a7b	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-014i-0901000000-bd882951c92733ecbc9e	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0900000000-434db9fb715c467d6e22	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0l05-3930000000-0efef64758a717fd8a7b	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-014i-0901000000-bd882951c92733ecbc9e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-2c788893921faeaa6548	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-03di-0900000000-57f60152c562a170b9fc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-03di-1900000000-ef69e2d63505f5b30467	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-01ox-9500000000-88d102c7e4686e30b719	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-0006-9000000000-f87b49f5a20f18c9f6f3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-0006-9000000000-1498f1dfaa82105e4414	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-0900000000-57f60152c562a170b9fc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-1900000000-ef69e2d63505f5b30467	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-01ox-9500000000-73580fadf144622204c8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9000000000-f87b49f5a20f18c9f6f3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9000000000-1498f1dfaa82105e4414	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-03di-0900000000-bbb80519b125f901f03d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-c8ae5f19e41dfc5c03b9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0006-9200000000-a3142691502cfdcc91e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9100000000-250528d919a7c51d66d1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-09ed072741f80c025049	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900000000-3ac23f5500a4a09814e3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-244aac46b51059df2dfb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0006-9000000000-1730c7ff993ab2494bf3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9200000000-23a3de5ab07d3444b822	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-9300000000-38a8d65b5c23270ca5ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-51e3240c882c5006bc2d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-976e7149618dbea1751b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-5900000000-9a1d9dadbe33ae2d1306	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0006-9000000000-e79b269b74d9c6e99118	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0006-9000000000-bfa35af1a437cbc8b5ec	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-01ox-9400000000-fc8e70dbbe2575dc0957	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,1H] 2D NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Cerebrospinal Fluid (CSF)
Colostrum
Follicular Fluid
Kidney perfusate
Meat
Milk
Plasma
Serum
Synovial Fluid
Urine
Whole blood

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Cerebrospinal Fluid (CSF)	Detected but not Quantified	Not Applicable	Not Available	Ovine	17510975	details
Colostrum	Detected but not Quantified	Not Applicable	Not Available	Bovine	25637742	details
Follicular Fluid	Detected and Quantified	106.0840 +/- 0 uM	Not Available	Porcine	183842	details
Kidney perfusate	Detected but not Quantified	Not Applicable	Not Available	Porcine	25502759	details
Meat	Detected but not Quantified	Not Applicable	Not Available	Bovine	25637742	details
Meat	Detected and Quantified	138.25 +/- 10.52 uM	Not Available	Bovine	20831251	details
Meat	Detected and Quantified	189.32 +/- 12.46 uM	Not Available	Bovine	20831251	details
Meat	Detected and Quantified	242.65 +/- 27.29 uM	Not Available	Bovine	20831251	details
Meat	Detected and Quantified	413.08 +/- 15.73 uM	Not Available	Bovine	20831251	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	Kurt J. Boudonck,...	details
Milk	Detected and Quantified	81-125 uM	Not Available	Bovine	22098372	details
Milk	Detected and Quantified	80-167 uM	Not Available	Bovine	20338431	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	23497994	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	25108860	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	25087032	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Equine	E. E. Escalona, J...	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Bovine	22370585	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Ovine	24937646	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Ovine	24937646	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Porcine	24477039	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Porcine	25502722	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Bovine	25913299	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Porcine	21859467	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Porcine	23100586	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Porcine	22673149	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Equine	21496096	details
Plasma	Detected and Quantified	145-156 uM	Not Available	Porcine	Jianxiang XU,Deng...	details
Plasma	Detected and Quantified	94.3 +/- 0.0-101+/-0.8 uM	Not Available	Porcine	22513987	details
Plasma	Detected and Quantified	94.7 +/- 0.3-94.6+/-0.6 uM	Not Available	Porcine	22513987	details
Plasma	Detected and Quantified	97.8 +/- 3.8-93.7+/-0.4 uM	Not Available	Porcine	22513987	details
Serum	Detected and Quantified	77.1261 +/- 18.4209 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	65.418-76.0269 uM	Not Available	Ovine	Edson Ferraz Evar...	details
Serum	Detected and Quantified	81.3819 +/- 21.3164 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	85.1351 +/- 13.3846 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	76.4685 +/- 20.3576 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	85.5741 +/- 22.7252 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	71.8908 +/- 9.9407 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	83.8166 +/- 30.3477 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	39.76 +/- 11.98 uM	Not Available	Ovine	Candidate serum m...	details
Serum	Detected and Quantified	0.00773 +/- 0.000371 uM	Not Available	Porcine	19847666	details
Serum	Detected and Quantified	0.00915 +/- 0.000460 uM	Not Available	Porcine	19847666	details
Serum	Detected and Quantified	82.9711 +/- 18.7853 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	81.0881 +/- 16.6714 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	76.7028 +/- 20.1611 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	167.966 +/- 8.840 uM	Not Available	Porcine	183842	details
Serum	Detected and Quantified	90.4368 +/- 15.7407 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	24451218	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	21942754	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	18989615	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	23255817	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	22761248	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	21584308	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Bovine	25372282	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Bovine	25372282	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Bovine	25372282	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	21761043	details
Serum	Detected and Quantified	85.1886 +/- 23.1505 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	74.0351 +/- 15.9942 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Ovine	21142080	details
Serum	Detected and Quantified	85.5 uM	Not Available	Bovine	2286555	details
Serum	Detected and Quantified	97.9 uM	Not Available	Bovine	2286555	details
Serum	Detected and Quantified	93.6575 +/- 18.3424 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	73.7256 +/- 12.2999 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	59.4 uM	Not Available	Porcine	Barbara U. Metzle...	details
Serum	Detected and Quantified	67.1 uM	Not Available	Porcine	Barbara U. Metzle...	details
Serum	Detected and Quantified	75.1 uM	Not Available	Porcine	Barbara U. Metzle...	details
Serum	Detected and Quantified	77.3 uM	Not Available	Porcine	Barbara U. Metzle...	details
Serum	Detected and Quantified	86.783 +/- 25.5593 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	77.192 +/- 14.4453 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	79.6383 +/- 19.3685 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	88.2951 +/- 16.8343 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	85.9966 +/- 17.4285 uM	Normal	Ovine	Goldansaz et al.,...	details
Synovial Fluid	Detected but not Quantified	Not Applicable	Not Available	Ovine	25283885	details
Urine	Detected but not Quantified	Not Applicable	Not Available	Equine	E. E. Escalona, J...	details
Urine	Detected but not Quantified	Not Applicable	Not Available	Bovine	22436164	details
Urine	Detected but not Quantified	Not Applicable	Not Available	Porcine	25980694	details
Urine	Detected but not Quantified	Not Applicable	Not Available	Bovine	22059599	details
Urine	Detected but not Quantified	Not Applicable	Not Available	Porcine	22661492	details
Urine	Detected but not Quantified	Not Applicable	Not Available	Porcine	22661492	details
Urine	Detected but not Quantified	Not Applicable	Not Available	Porcine	21761043	details
Urine	Detected but not Quantified	Not Applicable	Not Available	Porcine	24696864	details
Whole blood	Detected and Quantified	105.200-171.502 uM	Not Available	Bovine	Arthur K. Anderso...	details