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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:10:20 UTC

Update Date

2023-02-21 17:23:19 UTC

HMDB ID

HMDB0033438

Secondary Accession Numbers

HMDB33438

Metabolite Identification

Common Name

Na,Na-Dimethylhistamine

Description

Na,Na-Dimethylhistamine belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Na,Na-Dimethylhistamine has been detected, but not quantified in, several different foods, such as common mushrooms (Agaricus bisporus), mushrooms, oyster mushrooms (Pleurotus ostreatus), pomes, and spinaches (Spinacia oleracea). This could make na,na-dimethylhistamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Na,Na-Dimethylhistamine.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-(2-(dimethylamino)Ethyl)-imidazole	HMDB
4-(2-Dimethylaminoethyl)imidazole	HMDB
4-[2-(dimethylamino)Ethyl]-imidazole	HMDB
Hippospongine?	HMDB
N',n'-dimethylhistamine	HMDB
N,N-Dimethyl-1H-imidazole-4-ethanamine	HMDB
N,N-Dimethyl-1H-imidazole-4-ethanamine, 9ci	HMDB
N,N-Dimethylhistamine	HMDB
N-[2-(1H-Imidazol-4-yl)ethyl]-N,N-dimethylamine	HMDB
Nalpha ,nalpha -dimethylhistamine	HMDB
nlaquo omegaraquo ,nlaquo omegaraquo -Dimethylhistamine	HMDB
N,N-Dimethylhistamine hydrochloride	MeSH, HMDB
N(alpha),N(alpha)-Dimethylhistamine	MeSH, HMDB

Chemical Formula

C₇H₁₃N₃

Average Molecular Weight

139.1982

Monoisotopic Molecular Weight

139.110947431

IUPAC Name

[2-(1H-imidazol-5-yl)ethyl]dimethylamine

Traditional Name

[2-(3H-imidazol-4-yl)ethyl]dimethylamine

CAS Registry Number

673-46-1

SMILES

CN(C)CCC1=CN=CN1

InChI Identifier

InChI=1S/C7H13N3/c1-10(2)4-3-7-5-8-6-9-7/h5-6H,3-4H2,1-2H3,(H,8,9)

InChI Key

ZJDIMSMQXMWMCF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Heteroaromatic compound
Imidazole
Azole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033438)
Cytoplasm (HMDB: HMDB0033438)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033438)

Source

Exogenous

Food

Food (HMDB: HMDB0033438)

Vegetable

Mushroom

Leaf vegetable

Spinach (FooDB: FOOD00178)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Endogenous

Plant

Plant (HMDB: HMDB0033438)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033438)

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
Water Solubility	516 g/L	ALOGPS
logP	-0.14	ALOGPS
logP	-0.22	ChemAxon
logS	0.57	ALOGPS
pKa (Strongest Acidic)	13.5	ChemAxon
pKa (Strongest Basic)	8.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	31.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	42.3 m³·mol⁻¹	ChemAxon
Polarizability	15.98 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	130.799	31661259
DarkChem	[M-H]-	126.3	31661259
DeepCCS	[M+H]+	128.849	30932474
DeepCCS	[M-H]-	125.941	30932474
DeepCCS	[M-2H]-	162.894	30932474
DeepCCS	[M+Na]+	137.856	30932474
AllCCS	[M+H]+	130.0	32859911
AllCCS	[M+H-H2O]+	125.5	32859911
AllCCS	[M+NH4]+	134.2	32859911
AllCCS	[M+Na]+	135.4	32859911
AllCCS	[M-H]-	131.6	32859911
AllCCS	[M+Na-2H]-	133.6	32859911
AllCCS	[M+HCOO]-	135.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Na,Na-Dimethylhistamine	CN(C)CCC1=CN=CN1	2008.5	Standard polar	33892256
Na,Na-Dimethylhistamine	CN(C)CCC1=CN=CN1	1307.1	Standard non polar	33892256
Na,Na-Dimethylhistamine	CN(C)CCC1=CN=CN1	1381.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Na,Na-Dimethylhistamine,1TMS,isomer #1	CN(C)CCC1=CN=CN1[Si](C)(C)C	1489.3	Semi standard non polar	33892256
Na,Na-Dimethylhistamine,1TMS,isomer #1	CN(C)CCC1=CN=CN1[Si](C)(C)C	1450.8	Standard non polar	33892256
Na,Na-Dimethylhistamine,1TBDMS,isomer #1	CN(C)CCC1=CN=CN1[Si](C)(C)C(C)(C)C	1700.6	Semi standard non polar	33892256
Na,Na-Dimethylhistamine,1TBDMS,isomer #1	CN(C)CCC1=CN=CN1[Si](C)(C)C(C)(C)C	1673.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Na,Na-Dimethylhistamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9100000000-9e2e16fac4176e92e15b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Na,Na-Dimethylhistamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Na,Na-Dimethylhistamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-9000000000-826327bdbf029a191bd7	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Na,Na-Dimethylhistamine 10V, Positive-QTOF	splash10-0006-2900000000-ed3df1586e482045afc2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Na,Na-Dimethylhistamine 20V, Positive-QTOF	splash10-0005-9700000000-2c682629592974e107f0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Na,Na-Dimethylhistamine 40V, Positive-QTOF	splash10-0uyj-9000000000-4657669ac0dc6a0d05f3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Na,Na-Dimethylhistamine 10V, Negative-QTOF	splash10-000i-1900000000-9eb3ef3d710b84adaefd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Na,Na-Dimethylhistamine 20V, Negative-QTOF	splash10-000i-3900000000-b91f2f082ffe2614bd9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Na,Na-Dimethylhistamine 40V, Negative-QTOF	splash10-00mo-9100000000-7e0036829a570cf97a89	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Na,Na-Dimethylhistamine 10V, Negative-QTOF	splash10-000i-1900000000-bd7caa4792d34024e575	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Na,Na-Dimethylhistamine 20V, Negative-QTOF	splash10-000i-5900000000-e47a194f1a883791eb3a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Na,Na-Dimethylhistamine 40V, Negative-QTOF	splash10-00kf-9000000000-4e6ab1c5a56c968f53c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Na,Na-Dimethylhistamine 10V, Positive-QTOF	splash10-0006-4900000000-19b524d61b0fb9518746	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Na,Na-Dimethylhistamine 20V, Positive-QTOF	splash10-0002-9000000000-88913d13d71a600efb67	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Na,Na-Dimethylhistamine 40V, Positive-QTOF	splash10-0apl-9000000000-4b4c145076548aa2d9a5	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB011476

KNApSAcK ID

C00051905

Chemspider ID

12135

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12656

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Na,Na-Dimethylhistamine (HMDB0033438)

MOL for HMDB0033438 (Na,Na-Dimethylhistamine)

3D MOL for HMDB0033438 (Na,Na-Dimethylhistamine)

3D SDF for HMDB0033438 (Na,Na-Dimethylhistamine)

3D-SDF for HMDB0033438 (Na,Na-Dimethylhistamine)

PDB for HMDB0033438 (Na,Na-Dimethylhistamine)

3D PDB for HMDB0033438 (Na,Na-Dimethylhistamine)

SMILES for HMDB0033438 (Na,Na-Dimethylhistamine)

INCHI for HMDB0033438 (Na,Na-Dimethylhistamine)

Structure for HMDB0033438 (Na,Na-Dimethylhistamine)

3D Structure for HMDB0033438 (Na,Na-Dimethylhistamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra