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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:40:43 UTC
Update Date2021-10-01 21:40:19 UTC
HMDB IDHMDB0252005
Secondary Accession NumbersNone
Metabolite Identification
Common NameAcetamidine
DescriptionAcetamidine, 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 a significant number of 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
Thumb
Synonyms
ValueSource
AcetamidinChEBI
AcetimidamideChEBI
CH3-C(=nh)-NH2ChEBI
Acetamidine hydrochlorideMeSH
Acetamidine monoacetateMeSH
Acetamidine monohydrochlorideMeSH
Acetamidine sulfate (1:1)MeSH
AcetamidiniumMeSH
Chemical FormulaC2H6N2
Average Molecular Weight58.084
Monoisotopic Molecular Weight58.053098201
IUPAC Nameethanimidamide
Traditional Nameacetamidine
CAS Registry NumberNot Available
SMILES
CC(N)=N
InChI Identifier
InChI=1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)
InChI KeyOQLZINXFSUDMHM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxamidines. These are carboxylic acid derivatives containing the amidine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmidines
Direct ParentCarboxamidines
Alternative Parents
Substituents
  • Carboximidamide
  • Carboxylic acid amidine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1ALOGPS
logP-0.96ChemAxon
logS-0.7ALOGPS
pKa (Strongest Basic)12.99ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.87 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity27.06 m³·mol⁻¹ChemAxon
Polarizability6.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+118.13430932474
DeepCCS[M-H]-116.24430932474
DeepCCS[M-2H]-151.56330932474
DeepCCS[M+Na]+125.6630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AcetamidineCC(N)=N1711.6Standard polar33892256
AcetamidineCC(N)=N687.6Standard non polar33892256
AcetamidineCC(N)=N904.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Acetamidine,1TMS,isomer #1CC(=N)N[Si](C)(C)C1086.3Semi standard non polar33892256
Acetamidine,1TMS,isomer #1CC(=N)N[Si](C)(C)C914.7Standard non polar33892256
Acetamidine,1TMS,isomer #1CC(=N)N[Si](C)(C)C1692.0Standard polar33892256
Acetamidine,1TMS,isomer #2CC(N)=N[Si](C)(C)C1044.0Semi standard non polar33892256
Acetamidine,1TMS,isomer #2CC(N)=N[Si](C)(C)C899.5Standard non polar33892256
Acetamidine,1TMS,isomer #2CC(N)=N[Si](C)(C)C1524.5Standard polar33892256
Acetamidine,2TMS,isomer #1CC(=N[Si](C)(C)C)N[Si](C)(C)C1156.2Semi standard non polar33892256
Acetamidine,2TMS,isomer #1CC(=N[Si](C)(C)C)N[Si](C)(C)C1058.5Standard non polar33892256
Acetamidine,2TMS,isomer #1CC(=N[Si](C)(C)C)N[Si](C)(C)C1356.8Standard polar33892256
Acetamidine,2TMS,isomer #2CC(=N)N([Si](C)(C)C)[Si](C)(C)C1153.1Semi standard non polar33892256
Acetamidine,2TMS,isomer #2CC(=N)N([Si](C)(C)C)[Si](C)(C)C1088.9Standard non polar33892256
Acetamidine,2TMS,isomer #2CC(=N)N([Si](C)(C)C)[Si](C)(C)C1386.6Standard polar33892256
Acetamidine,3TMS,isomer #1CC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1269.0Semi standard non polar33892256
Acetamidine,3TMS,isomer #1CC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1225.1Standard non polar33892256
Acetamidine,3TMS,isomer #1CC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1227.2Standard polar33892256
Acetamidine,1TBDMS,isomer #1CC(=N)N[Si](C)(C)C(C)(C)C1259.4Semi standard non polar33892256
Acetamidine,1TBDMS,isomer #1CC(=N)N[Si](C)(C)C(C)(C)C1085.6Standard non polar33892256
Acetamidine,1TBDMS,isomer #1CC(=N)N[Si](C)(C)C(C)(C)C1719.5Standard polar33892256
Acetamidine,1TBDMS,isomer #2CC(N)=N[Si](C)(C)C(C)(C)C1203.5Semi standard non polar33892256
Acetamidine,1TBDMS,isomer #2CC(N)=N[Si](C)(C)C(C)(C)C1083.1Standard non polar33892256
Acetamidine,1TBDMS,isomer #2CC(N)=N[Si](C)(C)C(C)(C)C1721.8Standard polar33892256
Acetamidine,2TBDMS,isomer #1CC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1557.7Semi standard non polar33892256
Acetamidine,2TBDMS,isomer #1CC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1405.4Standard non polar33892256
Acetamidine,2TBDMS,isomer #1CC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1520.5Standard polar33892256
Acetamidine,2TBDMS,isomer #2CC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1565.8Semi standard non polar33892256
Acetamidine,2TBDMS,isomer #2CC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1493.6Standard non polar33892256
Acetamidine,2TBDMS,isomer #2CC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1545.5Standard polar33892256
Acetamidine,3TBDMS,isomer #1CC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1841.1Semi standard non polar33892256
Acetamidine,3TBDMS,isomer #1CC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1831.8Standard non polar33892256
Acetamidine,3TBDMS,isomer #1CC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1602.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acetamidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-f298dd9d95e2c81e843c2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetamidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamidine 10V, Positive-QTOFsplash10-0a4l-9000000000-81d49019a5b4cc901cc32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamidine 20V, Positive-QTOFsplash10-0006-9000000000-a390d0b441c72985dcca2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamidine 40V, Positive-QTOFsplash10-0006-9000000000-ff7f2c935a022bb6caf62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamidine 10V, Negative-QTOFsplash10-0a4i-9000000000-ba6653c767d44561b3812021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamidine 20V, Negative-QTOFsplash10-0a4i-9000000000-ba6653c767d44561b3812021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetamidine 40V, Negative-QTOFsplash10-0006-9000000000-f485565a967da0f9ce6c2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID60515
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67171
PDB IDNot Available
ChEBI ID38478
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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.

Enzymes

General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
GART
Uniprot ID:
P22102
Molecular weight:
107766.295
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
PFAS
Uniprot ID:
O15067
Molecular weight:
144733.165
General function:
Not Available
Specific function:
Not Available
Gene Name:
PURM
Uniprot ID:
Q1JJ82
Molecular weight:
36601.825
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
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
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
General function:
Not Available
Specific function:
Not Available
Gene Name:
PURM
Uniprot ID:
Q5PNJ8
Molecular weight:
36899.86
General function:
Not Available
Specific function:
Not Available
Gene Name:
GART
Uniprot ID:
P21872
Molecular weight:
106543.19
General function:
Not Available
Specific function:
Not Available
Gene Name:
PURM
Uniprot ID:
Q1JP36
Molecular weight:
37666.0
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.