Showing Compound Creatinine (FDB021814)

Record Information

Version

1.0

Creation date

2011-04-11 17:01:43 UTC

Update date

2019-11-26 03:20:54 UTC

Primary ID

FDB021814

Secondary Accession Numbers

Not Available

Chemical Information

FooDB 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. [HMDB]. Creatinine is a biomarker for the consumption of meat. Creatinine is found in many foods, some of which are canada blueberry, other bread, french plantain, and grape.

CAS Number

60-27-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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
2-amino-1-Methyl-1,5-dihydroimidazol-4-one	HMDB
2-amino-1-Methylimidazolin-4-one	ChEBI
2-amino-1,5-dihydro-1-Methyl-4H-imidazol-4-one	ChEBI

Predicted 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

Chemical Formula

C4H7N3O

IUPAC name

2-imino-1-methylimidazolidin-4-one

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

Isomeric SMILES

CN1CC(=O)NC1=N

Average Molecular Weight

113.1179

Monoisotopic Molecular Weight

113.058911861

Classification

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

Ingestion

Source:

Synthetic:

Personal care product

Biological:

Animal

Metabolite

Industrial application:

Personal care products

Pharmaceutical industry:

Pharmaceutical

Foods

Meats:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-01ox-9400000000-fc8e70dbbe2575dc0957	Spectrum
GC-MS	Creatinine, non-derivatized, GC-MS Spectrum	splash10-014i-0900000000-434db9fb715c467d6e22	Spectrum
GC-MS	Creatinine, 2 TMS, GC-MS Spectrum	splash10-0l05-3930000000-0efef64758a717fd8a7b	Spectrum
GC-MS	Creatinine, 3 TMS, GC-MS Spectrum	splash10-014i-0901000000-bd882951c92733ecbc9e	Spectrum
GC-MS	Creatinine, non-derivatized, GC-MS Spectrum	splash10-014i-0900000000-434db9fb715c467d6e22	Spectrum
GC-MS	Creatinine, non-derivatized, GC-MS Spectrum	splash10-0l05-3930000000-0efef64758a717fd8a7b	Spectrum
GC-MS	Creatinine, non-derivatized, GC-MS Spectrum	splash10-014i-0901000000-bd882951c92733ecbc9e	Spectrum
Predicted GC-MS	Creatinine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-2c788893921faeaa6548	Spectrum
Predicted GC-MS	Creatinine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-03di-0900000000-57f60152c562a170b9fc	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-03di-1900000000-ef69e2d63505f5b30467	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-01ox-9500000000-88d102c7e4686e30b719	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-0006-9000000000-f87b49f5a20f18c9f6f3	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-0006-9000000000-1498f1dfaa82105e4414	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-0900000000-57f60152c562a170b9fc	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-1900000000-ef69e2d63505f5b30467	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-01ox-9500000000-73580fadf144622204c8	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9000000000-f87b49f5a20f18c9f6f3	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9000000000-1498f1dfaa82105e4414	Spectrum
MS/MS	LC-MS/MS Spectrum - , negative	splash10-03di-0900000000-bbb80519b125f901f03d	Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-c8ae5f19e41dfc5c03b9	Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0006-9200000000-a3142691502cfdcc91e2	Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9100000000-250528d919a7c51d66d1	Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-09ed072741f80c025049	Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900000000-3ac23f5500a4a09814e3	Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-244aac46b51059df2dfb	Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0006-9000000000-1730c7ff993ab2494bf3	Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9200000000-23a3de5ab07d3444b822	Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-9300000000-38a8d65b5c23270ca5ca	Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-51e3240c882c5006bc2d	Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-976e7149618dbea1751b	Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-5900000000-9a1d9dadbe33ae2d1306	Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0006-9000000000-e79b269b74d9c6e99118	Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0006-9000000000-bfa35af1a437cbc8b5ec	Spectrum

NMR

Type	Description	View
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
2D NMR	[1H,1H] 2D NMR Spectrum	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Spectrum