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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:33:17 UTC

Update Date

2021-09-26 23:02:01 UTC

HMDB ID

HMDB0250523

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Creatine ethyl ester

Description

Creatine ethyl ester belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on Creatine ethyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). Creatine ethyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Creatine ethyl ester is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl N-carbamimidoyl-N-methylglycinate	HMDB

Chemical Formula

C₆H₁₃N₃O₂

Average Molecular Weight

159.189

Monoisotopic Molecular Weight

159.100776671

IUPAC Name

ethyl 2-(N-methylcarbamimidamido)acetate

Traditional Name

ethyl N-methylcarbamimidamidoacetate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CN(C)C(N)=N

InChI Identifier

InChI=1S/C6H13N3O2/c1-3-11-5(10)4-9(2)6(7)8/h3-4H2,1-2H3,(H3,7,8)

InChI Key

UFUWQSYRGLMLKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

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 acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Guanidine
Carboxylic acid ester
Carboximidamide
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.57	ALOGPS
logP	-0.72	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Basic)	11.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.41 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.53 m³·mol⁻¹	ChemAxon
Polarizability	16.3 Å³	ChemAxon
Number of Rings	0	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
DeepCCS	[M+H]+	137.548	30932474
DeepCCS	[M-H]-	133.984	30932474
DeepCCS	[M-2H]-	171.478	30932474
DeepCCS	[M+Na]+	146.643	30932474
AllCCS	[M+H]+	137.7	32859911
AllCCS	[M+H-H2O]+	133.9	32859911
AllCCS	[M+NH4]+	141.3	32859911
AllCCS	[M+Na]+	142.3	32859911
AllCCS	[M-H]-	135.0	32859911
AllCCS	[M+Na-2H]-	137.2	32859911
AllCCS	[M+HCOO]-	139.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Creatine ethyl ester	CCOC(=O)CN(C)C(N)=N	2380.0	Standard polar	33892256
Creatine ethyl ester	CCOC(=O)CN(C)C(N)=N	1349.5	Standard non polar	33892256
Creatine ethyl ester	CCOC(=O)CN(C)C(N)=N	1450.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Creatine ethyl ester,1TMS,isomer #1	CCOC(=O)CN(C)C(=N)N[Si](C)(C)C	1635.9	Semi standard non polar	33892256
Creatine ethyl ester,1TMS,isomer #1	CCOC(=O)CN(C)C(=N)N[Si](C)(C)C	1450.9	Standard non polar	33892256
Creatine ethyl ester,1TMS,isomer #1	CCOC(=O)CN(C)C(=N)N[Si](C)(C)C	2772.7	Standard polar	33892256
Creatine ethyl ester,1TMS,isomer #2	CCOC(=O)CN(C)C(N)=N[Si](C)(C)C	1534.9	Semi standard non polar	33892256
Creatine ethyl ester,1TMS,isomer #2	CCOC(=O)CN(C)C(N)=N[Si](C)(C)C	1394.6	Standard non polar	33892256
Creatine ethyl ester,1TMS,isomer #2	CCOC(=O)CN(C)C(N)=N[Si](C)(C)C	2735.3	Standard polar	33892256
Creatine ethyl ester,2TMS,isomer #1	CCOC(=O)CN(C)C(=N[Si](C)(C)C)N[Si](C)(C)C	1621.2	Semi standard non polar	33892256
Creatine ethyl ester,2TMS,isomer #1	CCOC(=O)CN(C)C(=N[Si](C)(C)C)N[Si](C)(C)C	1433.5	Standard non polar	33892256
Creatine ethyl ester,2TMS,isomer #1	CCOC(=O)CN(C)C(=N[Si](C)(C)C)N[Si](C)(C)C	2374.0	Standard polar	33892256
Creatine ethyl ester,2TMS,isomer #2	CCOC(=O)CN(C)C(=N)N([Si](C)(C)C)[Si](C)(C)C	1718.8	Semi standard non polar	33892256
Creatine ethyl ester,2TMS,isomer #2	CCOC(=O)CN(C)C(=N)N([Si](C)(C)C)[Si](C)(C)C	1608.3	Standard non polar	33892256
Creatine ethyl ester,2TMS,isomer #2	CCOC(=O)CN(C)C(=N)N([Si](C)(C)C)[Si](C)(C)C	2348.6	Standard polar	33892256
Creatine ethyl ester,3TMS,isomer #1	CCOC(=O)CN(C)C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1728.9	Semi standard non polar	33892256
Creatine ethyl ester,3TMS,isomer #1	CCOC(=O)CN(C)C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1597.5	Standard non polar	33892256
Creatine ethyl ester,3TMS,isomer #1	CCOC(=O)CN(C)C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2027.1	Standard polar	33892256
Creatine ethyl ester,1TBDMS,isomer #1	CCOC(=O)CN(C)C(=N)N[Si](C)(C)C(C)(C)C	1853.8	Semi standard non polar	33892256
Creatine ethyl ester,1TBDMS,isomer #1	CCOC(=O)CN(C)C(=N)N[Si](C)(C)C(C)(C)C	1666.4	Standard non polar	33892256
Creatine ethyl ester,1TBDMS,isomer #1	CCOC(=O)CN(C)C(=N)N[Si](C)(C)C(C)(C)C	2689.9	Standard polar	33892256
Creatine ethyl ester,1TBDMS,isomer #2	CCOC(=O)CN(C)C(N)=N[Si](C)(C)C(C)(C)C	1765.7	Semi standard non polar	33892256
Creatine ethyl ester,1TBDMS,isomer #2	CCOC(=O)CN(C)C(N)=N[Si](C)(C)C(C)(C)C	1602.1	Standard non polar	33892256
Creatine ethyl ester,1TBDMS,isomer #2	CCOC(=O)CN(C)C(N)=N[Si](C)(C)C(C)(C)C	2798.2	Standard polar	33892256
Creatine ethyl ester,2TBDMS,isomer #1	CCOC(=O)CN(C)C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2018.5	Semi standard non polar	33892256
Creatine ethyl ester,2TBDMS,isomer #1	CCOC(=O)CN(C)C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	1809.5	Standard non polar	33892256
Creatine ethyl ester,2TBDMS,isomer #1	CCOC(=O)CN(C)C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2407.4	Standard polar	33892256
Creatine ethyl ester,2TBDMS,isomer #2	CCOC(=O)CN(C)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2127.3	Semi standard non polar	33892256
Creatine ethyl ester,2TBDMS,isomer #2	CCOC(=O)CN(C)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2022.6	Standard non polar	33892256
Creatine ethyl ester,2TBDMS,isomer #2	CCOC(=O)CN(C)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2432.6	Standard polar	33892256
Creatine ethyl ester,3TBDMS,isomer #1	CCOC(=O)CN(C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2339.3	Semi standard non polar	33892256
Creatine ethyl ester,3TBDMS,isomer #1	CCOC(=O)CN(C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2174.5	Standard non polar	33892256
Creatine ethyl ester,3TBDMS,isomer #1	CCOC(=O)CN(C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2305.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Creatine ethyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9000000000-de3cbe48f734e387d186	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Creatine ethyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatine ethyl ester 10V, Positive-QTOF	splash10-03xr-2900000000-195194ef67ea7441593d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatine ethyl ester 20V, Positive-QTOF	splash10-000f-9200000000-ef78cbc2260766d19379	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatine ethyl ester 40V, Positive-QTOF	splash10-0006-9000000000-1766253c0e732e7f0365	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatine ethyl ester 10V, Negative-QTOF	splash10-00xr-9700000000-cf3168efe322fabd1975	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatine ethyl ester 20V, Negative-QTOF	splash10-030c-9700000000-e9ec21cc3e4497bbc65d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Creatine ethyl ester 40V, Negative-QTOF	splash10-0006-9000000000-7cf652f1227072162bc3	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8373317

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Creatine

METLIN ID

Not Available

PubChem Compound

10197817

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Creatine ethyl ester (HMDB0250523)

MOL for HMDB0250523 (Creatine ethyl ester)

3D MOL for HMDB0250523 (Creatine ethyl ester)

3D SDF for HMDB0250523 (Creatine ethyl ester)

3D-SDF for HMDB0250523 (Creatine ethyl ester)

PDB for HMDB0250523 (Creatine ethyl ester)

3D PDB for HMDB0250523 (Creatine ethyl ester)

SMILES for HMDB0250523 (Creatine ethyl ester)

INCHI for HMDB0250523 (Creatine ethyl ester)

Structure for HMDB0250523 (Creatine ethyl ester)

3D Structure for HMDB0250523 (Creatine ethyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra