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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (39) Show 39 proteins XML

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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:40:43 UTC

Update Date

2021-10-01 21:40:19 UTC

HMDB ID

HMDB0252005

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acetamidine

Description

Acetamidine, also known as acetimidamide or CH3-C(=nh)-NH2, belongs to the class of organic compounds known as carboxamidines. These are carboxylic acid derivatives containing the amidine group. Based on a literature review very few articles have been published on Acetamidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetamidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetamidine 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 NMR Assignments View Stereo Labels

Synonyms

Value	Source
Acetamidin	ChEBI
Acetimidamide	ChEBI
CH3-C(=nh)-NH2	ChEBI
Acetamidine hydrochloride	HMDB
Acetamidine monoacetate	HMDB
Acetamidine monohydrochloride	HMDB
Acetamidine sulfate (1:1)	HMDB
Acetamidinium	HMDB

Chemical Formula

C₂H₆N₂

Average Molecular Weight

58.084

Monoisotopic Molecular Weight

58.053098201

IUPAC Name

ethanimidamide

Traditional Name

acetamidine

CAS Registry Number

Not Available

SMILES

CC(N)=N

InChI Identifier

InChI=1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)

InChI Key

OQLZINXFSUDMHM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxamidines. These are carboxylic acid derivatives containing the amidine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amidines

Direct Parent

Carboxamidines

Alternative Parents

Substituents

Carboximidamide
Carboxylic acid amidine
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carboxamidine (CHEBI:38478 )

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	-1	ALOGPS
logP	-0.96	ChemAxon
logS	-0.7	ALOGPS
pKa (Strongest Basic)	12.99	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.87 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	27.06 m³·mol⁻¹	ChemAxon
Polarizability	6.21 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]+	118.134	30932474
DeepCCS	[M-H]-	116.244	30932474
DeepCCS	[M-2H]-	151.563	30932474
DeepCCS	[M+Na]+	125.66	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetamidine	CC(N)=N	1711.6	Standard polar	33892256
Acetamidine	CC(N)=N	687.6	Standard non polar	33892256
Acetamidine	CC(N)=N	904.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acetamidine,1TMS,isomer #1	CC(=N)N[Si](C)(C)C	1086.3	Semi standard non polar	33892256
Acetamidine,1TMS,isomer #1	CC(=N)N[Si](C)(C)C	914.7	Standard non polar	33892256
Acetamidine,1TMS,isomer #1	CC(=N)N[Si](C)(C)C	1692.0	Standard polar	33892256
Acetamidine,1TMS,isomer #2	CC(N)=N[Si](C)(C)C	1044.0	Semi standard non polar	33892256
Acetamidine,1TMS,isomer #2	CC(N)=N[Si](C)(C)C	899.5	Standard non polar	33892256
Acetamidine,1TMS,isomer #2	CC(N)=N[Si](C)(C)C	1524.5	Standard polar	33892256
Acetamidine,2TMS,isomer #1	CC(=N[Si](C)(C)C)N[Si](C)(C)C	1156.2	Semi standard non polar	33892256
Acetamidine,2TMS,isomer #1	CC(=N[Si](C)(C)C)N[Si](C)(C)C	1058.5	Standard non polar	33892256
Acetamidine,2TMS,isomer #1	CC(=N[Si](C)(C)C)N[Si](C)(C)C	1356.8	Standard polar	33892256
Acetamidine,2TMS,isomer #2	CC(=N)N([Si](C)(C)C)[Si](C)(C)C	1153.1	Semi standard non polar	33892256
Acetamidine,2TMS,isomer #2	CC(=N)N([Si](C)(C)C)[Si](C)(C)C	1088.9	Standard non polar	33892256
Acetamidine,2TMS,isomer #2	CC(=N)N([Si](C)(C)C)[Si](C)(C)C	1386.6	Standard polar	33892256
Acetamidine,3TMS,isomer #1	CC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1269.0	Semi standard non polar	33892256
Acetamidine,3TMS,isomer #1	CC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1225.1	Standard non polar	33892256
Acetamidine,3TMS,isomer #1	CC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1227.2	Standard polar	33892256
Acetamidine,1TBDMS,isomer #1	CC(=N)N[Si](C)(C)C(C)(C)C	1259.4	Semi standard non polar	33892256
Acetamidine,1TBDMS,isomer #1	CC(=N)N[Si](C)(C)C(C)(C)C	1085.6	Standard non polar	33892256
Acetamidine,1TBDMS,isomer #1	CC(=N)N[Si](C)(C)C(C)(C)C	1719.5	Standard polar	33892256
Acetamidine,1TBDMS,isomer #2	CC(N)=N[Si](C)(C)C(C)(C)C	1203.5	Semi standard non polar	33892256
Acetamidine,1TBDMS,isomer #2	CC(N)=N[Si](C)(C)C(C)(C)C	1083.1	Standard non polar	33892256
Acetamidine,1TBDMS,isomer #2	CC(N)=N[Si](C)(C)C(C)(C)C	1721.8	Standard polar	33892256
Acetamidine,2TBDMS,isomer #1	CC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	1557.7	Semi standard non polar	33892256
Acetamidine,2TBDMS,isomer #1	CC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	1405.4	Standard non polar	33892256
Acetamidine,2TBDMS,isomer #1	CC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	1520.5	Standard polar	33892256
Acetamidine,2TBDMS,isomer #2	CC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1565.8	Semi standard non polar	33892256
Acetamidine,2TBDMS,isomer #2	CC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1493.6	Standard non polar	33892256
Acetamidine,2TBDMS,isomer #2	CC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1545.5	Standard polar	33892256
Acetamidine,3TBDMS,isomer #1	CC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1841.1	Semi standard non polar	33892256
Acetamidine,3TBDMS,isomer #1	CC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1831.8	Standard non polar	33892256
Acetamidine,3TBDMS,isomer #1	CC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1602.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9000000000-f298dd9d95e2c81e843c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamidine 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 - Acetamidine 10V, Positive-QTOF	splash10-0a4l-9000000000-81d49019a5b4cc901cc3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamidine 20V, Positive-QTOF	splash10-0006-9000000000-a390d0b441c72985dcca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamidine 40V, Positive-QTOF	splash10-0006-9000000000-ff7f2c935a022bb6caf6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamidine 10V, Negative-QTOF	splash10-0a4i-9000000000-ba6653c767d44561b381	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamidine 20V, Negative-QTOF	splash10-0a4i-9000000000-ba6653c767d44561b381	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamidine 40V, Negative-QTOF	splash10-0006-9000000000-f485565a967da0f9ce6c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

60515

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67171

PDB ID

Not Available

ChEBI ID

38478

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 ]

Only showing the first 10 proteins. There are 39 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Trifunctional purine biosynthetic protein adenosine-3

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: GART
Uniprot ID:: P22102
Molecular weight:: 107766.295

Enzyme Details

2. Phosphoribosylformylglycinamidine synthase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: PFAS
Uniprot ID:: O15067
Molecular weight:: 144733.165

Enzyme Details

3. Phosphoribosylformylglycinamidine cyclo-ligase

General function:: Not Available
Specific function:: Not Available
Gene Name:: PURM
Uniprot ID:: Q1JJ82
Molecular weight:: 36601.825

Enzyme Details

4. Phosphoribosylformylglycinamidine synthase subunit PurL

General function:: Not Available
Specific function:: Part of the phosphoribosylformylglycinamidine synthase complex involved in the purines biosynthetic pathway. Catalyzes the ATP-dependent conversion of formylglycinamide ribonucleotide (FGAR) and glutamine to yield formylglycinamidine ribonucleotide (FGAM) and glutamate. The FGAM synthase complex is composed of three subunits. PurQ produces an ammonia molecule by converting glutamine to glutamate. PurL transfers the ammonia molecule to FGAR to form FGAM in an ATP-dependent manner. PurS interacts with PurQ and PurL and is thought to assist in the transfer of the ammonia molecule from PurQ to PurL.
Gene Name:: PURL
Uniprot ID:: Q0BRI4
Molecular weight:: 76674.415

Enzyme Details

5. Phosphoribosylformylglycinamidine synthase

General function:: Not Available
Specific function:: Phosphoribosylformylglycinamidine synthase involved in the purines biosynthetic pathway. Catalyzes the ATP-dependent conversion of formylglycinamide ribonucleotide (FGAR) and glutamine to yield formylglycinamidine ribonucleotide (FGAM) and glutamate.
Gene Name:: PURL
Uniprot ID:: Q5PIG8
Molecular weight:: 141441.71

Enzyme Details

6. Phosphoribosylformylglycinamidine synthase subunit PurL

General function:: Not Available
Specific function:: Part of the phosphoribosylformylglycinamidine synthase complex involved in the purines biosynthetic pathway. Catalyzes the ATP-dependent conversion of formylglycinamide ribonucleotide (FGAR) and glutamine to yield formylglycinamidine ribonucleotide (FGAM) and glutamate. The FGAM synthase complex is composed of three subunits. PurQ produces an ammonia molecule by converting glutamine to glutamate. PurL transfers the ammonia molecule to FGAR to form FGAM in an ATP-dependent manner. PurS interacts with PurQ and PurL and is thought to assist in the transfer of the ammonia molecule from PurQ to PurL.
Gene Name:: PURL
Uniprot ID:: A8Z6J5
Molecular weight:: 79371.13

Enzyme Details

7. Phosphoribosylformylglycinamidine cyclo-ligase

General function:: Not Available
Specific function:: Not Available
Gene Name:: PURM
Uniprot ID:: Q5PNJ8
Molecular weight:: 36899.86

Enzyme Details

8. Trifunctional purine biosynthetic protein adenosine-3

General function:: Not Available
Specific function:: Not Available
Gene Name:: GART
Uniprot ID:: P21872
Molecular weight:: 106543.19

Enzyme Details

9. Phosphoribosylformylglycinamidine cyclo-ligase

General function:: Not Available
Specific function:: Not Available
Gene Name:: PURM
Uniprot ID:: Q1JP36
Molecular weight:: 37666.0

Enzyme Details

10. Phosphoribosylformylglycinamidine synthase subunit PurQ

General function:: Not Available
Specific function:: Part of the phosphoribosylformylglycinamidine synthase complex involved in the purines biosynthetic pathway. Catalyzes the ATP-dependent conversion of formylglycinamide ribonucleotide (FGAR) and glutamine to yield formylglycinamidine ribonucleotide (FGAM) and glutamate. The FGAM synthase complex is composed of three subunits. PurQ produces an ammonia molecule by converting glutamine to glutamate. PurL transfers the ammonia molecule to FGAR to form FGAM in an ATP-dependent manner. PurS interacts with PurQ and PurL and is thought to assist in the transfer of the ammonia molecule from PurQ to PurL.
Gene Name:: PURQ
Uniprot ID:: Q2NF29
Molecular weight:: 24511.66

Only showing the first 10 proteins. There are 39 proteins in total.

Show all enzymes and transporters

Showing metabocard for Acetamidine (HMDB0252005)

MOL for HMDB0252005 (Acetamidine)

3D MOL for HMDB0252005 (Acetamidine)

3D SDF for HMDB0252005 (Acetamidine)

3D-SDF for HMDB0252005 (Acetamidine)

PDB for HMDB0252005 (Acetamidine)

3D PDB for HMDB0252005 (Acetamidine)

SMILES for HMDB0252005 (Acetamidine)

INCHI for HMDB0252005 (Acetamidine)

Structure for HMDB0252005 (Acetamidine)

3D Structure for HMDB0252005 (Acetamidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes