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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:19:52 UTC

Update Date

2021-09-26 23:05:01 UTC

HMDB ID

HMDB0252443

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N'-Amino-N-iminomethanimidamide

Description

N'-Amino-N-iminomethanimidamide belongs to the class of organic compounds known as formazans. Formazans are compounds containing the formazan group with the formula R1(R2)NN=CHN=NR3 (R1,R2,R3=H, alkyl, or aryl). Based on a literature review very few articles have been published on N'-Amino-N-iminomethanimidamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N'-amino-n-iminomethanimidamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N'-Amino-N-iminomethanimidamide 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

Not Available

Chemical Formula

CH₄N₄

Average Molecular Weight

72.071

Monoisotopic Molecular Weight

72.043596145

IUPAC Name

N'-amino-N-iminomethanimidamide

Traditional Name

N'-amino-N-iminomethanimidamide

CAS Registry Number

Not Available

SMILES

NN=CN=N

InChI Identifier

InChI=1S/CH4N4/c2-4-1-5-3/h1-2H,3H2

InChI Key

VMGAPWLDMVPYIA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as formazans. Formazans are compounds containing the formazan group with the formula R1(R2)NN=CHN=NR3 (R1,R2,R3=H, alkyl, or aryl).

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Hydrazines and derivatives

Direct Parent

Formazans

Alternative Parents

Substituents

Formazan
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrazone
Organopnictogen compound
Hydrocarbon derivative
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	-1	ALOGPS
logP	-0.98	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	18.86	ChemAxon
pKa (Strongest Basic)	2.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.59 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	17.68 m³·mol⁻¹	ChemAxon
Polarizability	6.38 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]+	116.91	30932474
DeepCCS	[M-H]-	115.026	30932474
DeepCCS	[M-2H]-	150.291	30932474
DeepCCS	[M+Na]+	124.197	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N'-Amino-N-iminomethanimidamide	NN=CN=N	1727.3	Standard polar	33892256
N'-Amino-N-iminomethanimidamide	NN=CN=N	886.9	Standard non polar	33892256
N'-Amino-N-iminomethanimidamide	NN=CN=N	1390.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N'-Amino-N-iminomethanimidamide,1TMS,isomer #1	C[Si](C)(C)NN=CN=N	1323.2	Semi standard non polar	33892256
N'-Amino-N-iminomethanimidamide,1TMS,isomer #1	C[Si](C)(C)NN=CN=N	1157.4	Standard non polar	33892256
N'-Amino-N-iminomethanimidamide,1TMS,isomer #1	C[Si](C)(C)NN=CN=N	2583.5	Standard polar	33892256
N'-Amino-N-iminomethanimidamide,1TMS,isomer #2	C[Si](C)(C)N=NC=NN	1221.9	Semi standard non polar	33892256
N'-Amino-N-iminomethanimidamide,1TMS,isomer #2	C[Si](C)(C)N=NC=NN	1073.0	Standard non polar	33892256
N'-Amino-N-iminomethanimidamide,1TMS,isomer #2	C[Si](C)(C)N=NC=NN	2353.9	Standard polar	33892256
N'-Amino-N-iminomethanimidamide,2TMS,isomer #1	C[Si](C)(C)N(N=CN=N)[Si](C)(C)C	1387.8	Semi standard non polar	33892256
N'-Amino-N-iminomethanimidamide,2TMS,isomer #1	C[Si](C)(C)N(N=CN=N)[Si](C)(C)C	1283.2	Standard non polar	33892256
N'-Amino-N-iminomethanimidamide,2TMS,isomer #1	C[Si](C)(C)N(N=CN=N)[Si](C)(C)C	2400.4	Standard polar	33892256
N'-Amino-N-iminomethanimidamide,2TMS,isomer #2	C[Si](C)(C)N=NC=NN[Si](C)(C)C	1270.2	Semi standard non polar	33892256
N'-Amino-N-iminomethanimidamide,2TMS,isomer #2	C[Si](C)(C)N=NC=NN[Si](C)(C)C	1165.9	Standard non polar	33892256
N'-Amino-N-iminomethanimidamide,2TMS,isomer #2	C[Si](C)(C)N=NC=NN[Si](C)(C)C	2390.2	Standard polar	33892256
N'-Amino-N-iminomethanimidamide,3TMS,isomer #1	C[Si](C)(C)N=NC=NN([Si](C)(C)C)[Si](C)(C)C	1390.8	Semi standard non polar	33892256
N'-Amino-N-iminomethanimidamide,3TMS,isomer #1	C[Si](C)(C)N=NC=NN([Si](C)(C)C)[Si](C)(C)C	1256.6	Standard non polar	33892256
N'-Amino-N-iminomethanimidamide,3TMS,isomer #1	C[Si](C)(C)N=NC=NN([Si](C)(C)C)[Si](C)(C)C	2105.3	Standard polar	33892256
N'-Amino-N-iminomethanimidamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NN=CN=N	1519.4	Semi standard non polar	33892256
N'-Amino-N-iminomethanimidamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NN=CN=N	1335.2	Standard non polar	33892256
N'-Amino-N-iminomethanimidamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NN=CN=N	2712.7	Standard polar	33892256
N'-Amino-N-iminomethanimidamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=NC=NN	1399.7	Semi standard non polar	33892256
N'-Amino-N-iminomethanimidamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=NC=NN	1282.4	Standard non polar	33892256
N'-Amino-N-iminomethanimidamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=NC=NN	2636.6	Standard polar	33892256
N'-Amino-N-iminomethanimidamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(N=CN=N)[Si](C)(C)C(C)(C)C	1740.5	Semi standard non polar	33892256
N'-Amino-N-iminomethanimidamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(N=CN=N)[Si](C)(C)C(C)(C)C	1662.4	Standard non polar	33892256
N'-Amino-N-iminomethanimidamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(N=CN=N)[Si](C)(C)C(C)(C)C	2404.8	Standard polar	33892256
N'-Amino-N-iminomethanimidamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=NC=NN[Si](C)(C)C(C)(C)C	1656.5	Semi standard non polar	33892256
N'-Amino-N-iminomethanimidamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=NC=NN[Si](C)(C)C(C)(C)C	1522.7	Standard non polar	33892256
N'-Amino-N-iminomethanimidamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=NC=NN[Si](C)(C)C(C)(C)C	2501.0	Standard polar	33892256
N'-Amino-N-iminomethanimidamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=NC=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1937.6	Semi standard non polar	33892256
N'-Amino-N-iminomethanimidamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=NC=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1883.6	Standard non polar	33892256
N'-Amino-N-iminomethanimidamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=NC=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2187.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N'-Amino-N-iminomethanimidamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9000000000-42180bbe28fb29a6c801	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N'-Amino-N-iminomethanimidamide 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 - N'-Amino-N-iminomethanimidamide 10V, Positive-QTOF	splash10-00di-9000000000-f156e90dc5fc62cb6651	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Amino-N-iminomethanimidamide 20V, Positive-QTOF	splash10-00e9-9000000000-004d695a96bd4713f7f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Amino-N-iminomethanimidamide 40V, Positive-QTOF	splash10-0006-9000000000-737e1fffc29efe07c8e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Amino-N-iminomethanimidamide 10V, Negative-QTOF	splash10-00di-9000000000-24ff264112145903027c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Amino-N-iminomethanimidamide 20V, Negative-QTOF	splash10-00di-9000000000-9f35c2feaa4cb5843edb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Amino-N-iminomethanimidamide 40V, Negative-QTOF	splash10-0udi-9000000000-4fbe236a7ef0e0e11746	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	¹³C NMR Spectrum (1D, 1000 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	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	¹H NMR Spectrum (1D, 500 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	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	¹³C NMR Spectrum (1D, 700 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, 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	¹H NMR Spectrum (1D, 900 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

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

62973911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53427792

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 N'-Amino-N-iminomethanimidamide (HMDB0252443)

MOL for HMDB0252443 (N'-Amino-N-iminomethanimidamide)

3D MOL for HMDB0252443 (N'-Amino-N-iminomethanimidamide)

3D SDF for HMDB0252443 (N'-Amino-N-iminomethanimidamide)

3D-SDF for HMDB0252443 (N'-Amino-N-iminomethanimidamide)

PDB for HMDB0252443 (N'-Amino-N-iminomethanimidamide)

3D PDB for HMDB0252443 (N'-Amino-N-iminomethanimidamide)

SMILES for HMDB0252443 (N'-Amino-N-iminomethanimidamide)

INCHI for HMDB0252443 (N'-Amino-N-iminomethanimidamide)

Structure for HMDB0252443 (N'-Amino-N-iminomethanimidamide)

3D Structure for HMDB0252443 (N'-Amino-N-iminomethanimidamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra