Exact Mass: 129.0578462

Exact Mass Matches: 129.0578462

Found 79 metabolites which its exact mass value is equals to given mass value 129.0578462, within given mass tolerance error 0.01 dalton. Try search metabolite list with more accurate mass tolerance error 0.001 dalton.

Isoquinoline

Isoquinoline conjugate acid

C9H7N (129.0578462)


Isoquinoline is a flavouring agent Being an analog of pyridine, isoquinoline is a weak base, with a pKb of 8.6. It protonates to form salts upon treatment with strong acids, such as HCl. It forms adducts with Lewis acids, such as BF3. Isoquinoline is a colorless hygroscopic liquid at room temperature with a penetrating, unpleasant odor. Impure samples can appear brownish, as is typical for nitrogen heterocycles. It crystallizes platelets that have a low solubility in water but dissolve well in ethanol, acetone, diethyl ether, carbon disulfide, and other common organic solvents. It is also soluble in dilute acids as the protonated derivative. Isoquinoline is a heterocyclic aromatic organic compound. It is a structural isomer of quinoline. Isoquinoline and quinoline are benzopyridines, which are composed of a benzene ring fused to a pyridine ring. In a broader sense, the term isoquinoline is used to make reference to isoquinoline derivatives. 1-Benzylisoquinoline is the structural backbone in naturally occurring alkaloids including papaverine and morphine. The isoquinoline ring in these natural compound derives from the aromatic amino acid tyrosine Flavouring agent KEIO_ID I067

   

Quinoline

Quinoline Hydrochloride

C9H7N (129.0578462)


Quinoline is an alkaloid from various plant species including Mentha species. Also present in cocoa, black tea and scotch whiskey. Quinoline is a flavouring ingredient Quinoline is a heterocyclic aromatic organic compound. It has the formula C9H7N and is a colourless hygroscopic liquid with a strong odour. Aged samples, if exposed to light, become yellow and later brown. Quinoline is only slightly soluble in cold water but dissolves readily in hot water and most organic solvents. Quinoline is found in alcoholic beverages. Quinoline is mainly used as a building block to other specialty chemicals. Approximately 4 tonnes are produced annually according to a report published in 2005.[citation needed] Its principal use is as a precursor to 8-hydroxyquinoline, which is a versatile chelating agent and precursor to pesticides. Its 2- and 4-methyl derivatives are precursors to cyanine dyes. Oxidation of quinoline affords quinolinic acid (pyridine-2,3-dicarboxylic acid), a precursor to the herbicide sold under the name "Assert" Alkaloid from various plant subspecies including Mentha subspeciesand is also present in cocoa, black tea and scotch whiskey. Flavouring ingredient CONFIDENCE standard compound; INTERNAL_ID 2526 KEIO_ID Q008

   

2,5-Dihydro-2,4,5-trimethylthiazole

2,4,5-trimethyl-2,5-dihydro-1,3-thiazole

C6H11NS (129.0612166)


Flavour constituent of cooked meats. 2,5-Dihydro-2,4,5-trimethylthiazole is found in animal foods. 2,5-Dihydro-2,4,5-trimethylthiazole is found in animal foods. Flavour constituent of cooked meats.

   

3-Methylene-indolenine

3-Methyleneindolenine, conjugate acid

C9H7N (129.0578462)


3-Methylene-indolenine is an electrophilic molecule produced by the action of cytochrome P450 2F1 on 3-methylindole (3MI). 3-Methylindole (3MI) is a naturally occurring pulmonary toxin that requires metabolic activation. In particular, 3MI-induced pneumotoxicity arises from cytochrome P-450-catalyzed dehydrogenation of 3MI to an electrophilic methylene imine (3-methyleneindolenine), which covalently binds to cellular macromolecules. Members of the CYP2F gene subfamily are selectively expressed in lung tissues and have been implicated as important catalysts in the formation of reactive intermediates from several pneumotoxic chemicals. (PMID: 10383923) [HMDB] 3-Methylene-indolenine is an electrophilic molecule produced by the action of cytochrome P450 2F1 on 3-methylindole (3MI). 3-Methylindole (3MI) is a naturally occurring pulmonary toxin that requires metabolic activation. In particular, 3MI-induced pneumotoxicity arises from cytochrome P-450-catalyzed dehydrogenation of 3MI to an electrophilic methylene imine (3-methyleneindolenine), which covalently binds to cellular macromolecules. Members of the CYP2F gene subfamily are selectively expressed in lung tissues and have been implicated as important catalysts in the formation of reactive intermediates from several pneumotoxic chemicals. (PMID: 10383923).

   

Isoamyl isothiocyanate

1-Isothiocyanato-3-methyl-butane

C6H11NS (129.0612166)


Isoamyl isothiocyanate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

   

1-Isothiocyanatopentane

1-isothiocyanato-Pentane

C6H11NS (129.0612166)


1-Isothiocyanatopentane is found in brassicas. 1-Isothiocyanatopentane is isolated from Japanese radish (Raphanus sativus var. niger) roots. Isolated from Japanese radish (Raphanus sativus variety niger) roots. 1-Isothiocyanatopentane is found in brassicas.

   

5-Hydroxy-2-imino-1-methylimidazolidin-4-one

5-Hydroxy-2-imino-1-methylimidazolidin-4-one

C4H7N3O2 (129.0538242)


   

2,4,5-Trimethyl-4,5-dihydrothiazole

2,4,5-trimethyl-4,5-dihydro-1,3-thiazole

C6H11NS (129.0612166)


   

Thiazole, 4,5-dihydro-2,4,4-trimethyl-

2,4,4-trimethyl-4,5-dihydro-1,3-thiazole

C6H11NS (129.0612166)


   

5-(Methylthio)-pentanonitrile

5-(methylsulfanyl)pentanenitrile

C6H11NS (129.0612166)


5-(methylthio)-pentanonitrile is a member of the class of compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. 5-(methylthio)-pentanonitrile can be found in kohlrabi, which makes 5-(methylthio)-pentanonitrile a potential biomarker for the consumption of this food product.

   

3-Phenyl-2-propenenitrile

(2Z)-3-phenylprop-2-enenitrile

C9H7N (129.0578462)


3-phenyl-2-propenenitrile is a member of the class of compounds known as styrenes. Styrenes are organic compounds containing an ethenylbenzene moiety. 3-phenyl-2-propenenitrile is a cassia, cinnamon, and cumin tasting compound found in fig, which makes 3-phenyl-2-propenenitrile a potential biomarker for the consumption of this food product.

   

4-cyanobutyl methyl sulfide|4-Methylthiobutyl cyanide|5-(methylsulfanyl)pentanenitrile|5-(methylthio)-pentanenitrile|5-(methylthio)pentanenitrile|5-(methylthio)pentanonitrile|5-methylsulfanyl-valeronitrile

4-cyanobutyl methyl sulfide|4-Methylthiobutyl cyanide|5-(methylsulfanyl)pentanenitrile|5-(methylthio)-pentanenitrile|5-(methylthio)pentanenitrile|5-(methylthio)pentanonitrile|5-methylsulfanyl-valeronitrile

C6H11NS (129.0612166)


   
   

Nitrile-(E)-3-Phenyl-2-propenoic acid

Nitrile-(E)-3-Phenyl-2-propenoic acid

C9H7N (129.0578462)


   

2-Methylbutyl isothiocyanate

2-Methylbutyl isothiocyanate

C6H11NS (129.0612166)


   

Quinoline; AIF; CE0; CorrDec

Quinoline; AIF; CE0; CorrDec

C9H7N (129.0578462)


   

Quinoline; AIF; CE10; CorrDec

Quinoline; AIF; CE10; CorrDec

C9H7N (129.0578462)


   

Quinoline; AIF; CE30; CorrDec

Quinoline; AIF; CE30; CorrDec

C9H7N (129.0578462)


   

Quinoline; AIF; CE0; MS2Dec

Quinoline; AIF; CE0; MS2Dec

C9H7N (129.0578462)


   

Quinoline; AIF; CE30; MS2Dec

Quinoline; AIF; CE30; MS2Dec

C9H7N (129.0578462)


   

Quinoline; LC-tDDA; CE10

Quinoline; LC-tDDA; CE10

C9H7N (129.0578462)


   

Quinoline; LC-tDDA; CE20

Quinoline; LC-tDDA; CE20

C9H7N (129.0578462)


   

Quinoline; LC-tDDA; CE30

Quinoline; LC-tDDA; CE30

C9H7N (129.0578462)


   

Quinoline; LC-tDDA; CE40

Quinoline; LC-tDDA; CE40

C9H7N (129.0578462)


   

3-Methyleneindolenine

3-Methylene-indolenine

C9H7N (129.0578462)


An indole that consists of 3H-indole bearing a methylene substituent at position 3.

   

isoamyl isothiocyanate

1-Isothiocyanato-3-methyl-butane

C6H11NS (129.0612166)


   

pentyl isothiocyanate

1-isothiocyanato-Pentane

C6H11NS (129.0612166)


   

2,4,5-Trimethyl-3-thiazoline

2,4,5-trimethyl-2,5-dihydro-1,3-thiazole

C6H11NS (129.0612166)


   

4-ethyl-2-methyl-4,5-dihydrothiazole

4-ethyl-2-methyl-4,5-dihydrothiazole

C6H11NS (129.0612166)


   

Isoamy sulfocyanate

Isoamy sulfocyanate

C6H11NS (129.0612166)


   

2-isothiocyanatopentane

2-isothiocyanatopentane

C6H11NS (129.0612166)


   

Ethyl azidoacetate

Ethyl azidoacetate

C4H7N3O2 (129.0538242)


   

4-CYANOSTYRENE

4-CYANOSTYRENE

C9H7N (129.0578462)


   

Cinnamonitrile

Cinnamonitrile

C9H7N (129.0578462)


   

ALPHA-AZIDOISOBUTYRIC ACID SOLUTION

ALPHA-AZIDOISOBUTYRIC ACID SOLUTION

C4H7N3O2 (129.0538242)


   

3-Methyl-2-butyl isothiocyanate

3-Methyl-2-butyl isothiocyanate

C6H11NS (129.0612166)


   

3-PENTYL ISOTHIOCYANATE

3-PENTYL ISOTHIOCYANATE

C6H11NS (129.0612166)


   

Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile

Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile

C9H7N (129.0578462)


   

2H-Azepine-2-thione,hexahydro-

2H-Azepine-2-thione,hexahydro-

C6H11NS (129.0612166)


   

(2S)-2-isothiocyanato-3-methylbutane

(2S)-2-isothiocyanato-3-methylbutane

C6H11NS (129.0612166)


   

2,4-Dihydro-5-methoxy-4-methyl-3H-1,2,4-triazol-3-one

2,4-Dihydro-5-methoxy-4-methyl-3H-1,2,4-triazol-3-one

C4H7N3O2 (129.0538242)


   

AMINOCYCLOPENTYLMETHANE-1-THIONE

AMINOCYCLOPENTYLMETHANE-1-THIONE

C6H11NS (129.0612166)


   

isocyanatomethyl(trimethyl)silane

isocyanatomethyl(trimethyl)silane

C5H11NOSi (129.0609876)


   

PROPYLENENITROSOUREA

PROPYLENENITROSOUREA

C4H7N3O2 (129.0538242)


   

N-amyl thiocyanate

N-amyl thiocyanate

C6H11NS (129.0612166)


   

(R)-(-)-3-Methyl-2-Butyl Isothiocyanate

(R)-(-)-3-Methyl-2-Butyl Isothiocyanate

C6H11NS (129.0612166)


   

1H-Imidazole,4,5-dihydro-2-(nitromethyl)-(9CI)

1H-Imidazole,4,5-dihydro-2-(nitromethyl)-(9CI)

C4H7N3O2 (129.0538242)


   

1H-Imidazole-4-carboxylicacid,2-amino-4,5-dihydro-(9CI)

1H-Imidazole-4-carboxylicacid,2-amino-4,5-dihydro-(9CI)

C4H7N3O2 (129.0538242)


   

2-propyl-4,5-dihydro-1,3-thiazole

2-propyl-4,5-dihydro-1,3-thiazole

C6H11NS (129.0612166)


   

2-butylsulfanylacetonitrile

2-butylsulfanylacetonitrile

C6H11NS (129.0612166)


   

Thiazole,4,5-dihydro-2,4,5-trimethyl-, (4R,5S)-rel-

Thiazole,4,5-dihydro-2,4,5-trimethyl-, (4R,5S)-rel-

C6H11NS (129.0612166)


   

(Z)-3-Phenylacrylonitrile

(Z)-3-Phenylacrylonitrile

C9H7N (129.0578462)


   

Thiazole, 4,5-dihydro-2,4,4-trimethyl-

Thiazole, 4,5-dihydro-2,4,4-trimethyl-

C6H11NS (129.0612166)


   

Leucol

InChI=1\C9H7N\c1-2-6-9-8(4-1)5-3-7-10-9\h1-7

C9H7N (129.0578462)


   

59121-25-4

5-(methylsulfanyl)pentanenitrile

C6H11NS (129.0612166)


   

628-03-5

Butane, 1-isothiocyanato-3-methyl-

C6H11NS (129.0612166)


   

629-12-9

1-Isothiocyanatopentane

C6H11NS (129.0612166)


   

2-Amino-5-hydroxy-1-methylimidazol-4(5H)-one

2-Amino-5-hydroxy-1-methylimidazol-4(5H)-one

C4H7N3O2 (129.0538242)


   

(S)-3-methyl-2-oxovalerate

(S)-3-methyl-2-oxovalerate

C6H9O3- (129.05516640000002)


The conjugate base of (S)-3-methyl-2-oxopentanoic acid. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

alpha-Ketoisocaproate

alpha-Ketoisocaproate

C6H9O3- (129.05516640000002)


COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   
   

6-Oxohexanoate

6-Oxohexanoate

C6H9O3- (129.05516640000002)


A straight-chain fatty acid anion and the conjugate base of 6-oxohexanoic acid, formed by deprotonation of the carboxylic acid group.

   

5-Oxohexanoate

5-Oxohexanoate

C6H9O3- (129.05516640000002)


An oxo fatty acid anion that is the conjugate base of 5-oxohexanoic acid, arising from deprotonation of the carboxy group.

   

2-Oxohexanoate

2-Oxohexanoate

C6H9O3- (129.05516640000002)


A medium-chain fatty acid anion that is the conjugate base of 2-oxohexanoic acid.

   

4-Methyl-3-oxopentanoate

4-Methyl-3-oxopentanoate

C6H9O3- (129.05516640000002)


The monocarboxylic acid anion formed from 3-oxo-4-methylpentanoic acid; principal microspecies at pH 7.3.

   
   
   

(3S)-1,2-diazinane-3-carboxylate

(3S)-1,2-diazinane-3-carboxylate

C5H9N2O2- (129.0663994)


   

(2R)-piperazine-2-carboxylate

(2R)-piperazine-2-carboxylate

C5H9N2O2- (129.0663994)


   

alpha-Azaniumylglutarimide

alpha-Azaniumylglutarimide

C5H9N2O2+ (129.0663994)


   

(2S)-piperazine-2-carboxylate

(2S)-piperazine-2-carboxylate

C5H9N2O2- (129.0663994)


   

3-[(E)-but-1-en-3-ynyl]pyridine

3-[(E)-but-1-en-3-ynyl]pyridine

C9H7N (129.0578462)


   
   

ISOQUINOLINE

ISOQUINOLINE

C9H7N (129.0578462)


   

5-(methylsulfanyl)pentanenitrile

5-(methylsulfanyl)pentanenitrile

C6H11NS (129.0612166)


   

4-Methyl-2-oxopentanoate

4-Methyl-2-oxopentanoate

C6H9O3 (129.05516640000002)


A 2-oxo monocarboxylic acid anion that is the conjugate base of 4-methyl-2-oxopentanoic acid.

   

(R)-piperazine-2-carboxylate

(R)-piperazine-2-carboxylate

C5H9N2O2 (129.0663994)


Conjugate base of (R)-piperazine-2-carboxylic acid.

   

(S)-piperazine-2-carboxylate

(S)-piperazine-2-carboxylate

C5H9N2O2 (129.0663994)


An alpha-amino-acid anion that is the conjugate base of piperazine-2-carboxylic acid.

   

3-methyl-2-oxovalerate

3-methyl-2-oxovalerate

C6H9O3 (129.05516640000002)


A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxovaleric acid, arising from deprotonation of the carboxy group; major species at pH 7.3.