Exact Mass: 117.0578462
Exact Mass Matches: 117.0578462
Found 85 metabolites which its exact mass value is equals to given mass value 117.0578462,
within given mass tolerance error 0.01 dalton. Try search metabolite list with more accurate mass tolerance error
0.001 dalton.
Guanidinoacetate
Guanidoacetic acid (GAA), also known as guanidinoacetate or glycocyamine, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Guanidinoacetic acid was first prepared in 1861 by Adolph Strecker by reaction of cyanamide with glycine in aqueous solution. Manufactured guanidinoacetic acid is primarily used a feed additive approved by EFSA in poultry farming (for fattening), and pigs for fattening. Guanidoacetic acid exists naturally in all vertebrates. It is formed primarily in the kidneys by transferring the guanidine group of L-arginine to the amino acid glycine via the enzyme known as L-Arg:Gly-amidinotransferase (AGAT). In a further step, guanidinoacetate is methylated to generate creatine using S-adenosyl methionine (as the methyl donor) via the enzyme known as guanidinoacetate N-methyltransferase (GAMT). The resulting creatine is released into the bloodstream. Elevated levels of guanidoacetic acid are a characteristic of an inborn metabolic disorder known as Guanidinoacetate Methyltransferase (GAMT) Deficiency. GAMT converts guanidinoacetate to creatine and deficiency of this enzyme results in creatine depletion and accumulation of guanidinoacetate The disorder is transmitted in an autosomal recessive fashion and is localized to mutations on chromosome 19p13.3. GAMT deficiency is characterized by developmental arrest, medication-resistant epilepsy (myoclonic, generalized tonic-clonic, partial complex, atonic), severe speech impairment, progressive dystonia, dyskinesias, hypotonia, ataxia, and autistic-like behavior. Guanidino acetic acid, also known as guanidinoacetate or glycocyamine, belongs to alpha amino acids and derivatives class of compounds. Those are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Guanidino acetic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Guanidino acetic acid can be found in apple and loquat, which makes guanidino acetic acid a potential biomarker for the consumption of these food products. Guanidino acetic acid can be found primarily in most biofluids, including cellular cytoplasm, feces, urine, and cerebrospinal fluid (CSF), as well as in human brain, kidney and liver tissues. In humans, guanidino acetic acid is involved in a couple of metabolic pathways, which include arginine and proline metabolism and glycine and serine metabolism. Guanidino acetic acid is also involved in several metabolic disorders, some of which include dihydropyrimidine dehydrogenase deficiency (DHPD), hyperprolinemia type II, prolinemia type II, and hyperornithinemia-hyperammonemia-homocitrullinuria [hhh-syndrome]. Moreover, guanidino acetic acid is found to be associated with chronic renal failure and schizophrenia. Guanidino acetic acid is a non-carcinogenic (not listed by IARC) potentially toxic compound. Chronic Exposure: Kidney dialysis is usually needed to relieve the symptoms of uremic syndrome until normal kidney function can be restored. D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D000345 - Affinity Labels Acquisition and generation of the data is financially supported in part by CREST/JST.
Indole
Indole is an aromatic heterocyclic organic compound. It has a bicyclic structure, consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. The participation of the nitrogen lone electron pair in the aromatic ring means that indole is not a base, and it does not behave like a simple amine. Indole is a microbial metabolite and it can be produced by bacteria as a degradation product of the amino acid tryptophan. It occurs naturally in human feces and has an intense fecal smell. At very low concentrations, however, indole has a flowery smell and is a constituent of many flower scents (such as orange blossoms) and perfumes. As a volatile organic compound, indole has been identified as a fecal biomarker of Clostridium difficile infection (PMID: 30986230). Natural jasmine oil, used in the perfume industry, contains around 2.5\\\\\% of indole. Indole also occurs in coal tar. Indole has been found to be produced in a number of bacterial genera including Alcaligenes, Aspergillus, Escherichia, and Pseudomonas (PMID: 23194589, 2310183, 9680309). Indole plays a role in bacterial biofilm formation, bacterial motility, bacterial virulence, plasmid stability, and antibiotic resistance. It also functions as an intercellular signalling molecule (PMID: 26115989). Recently, it was determined that the bacterial membrane-bound histidine sensor kinase (HK) known as CpxA acts as a bacterial indole sensor to facilitate signalling (PMID: 31164470). It has been found that decreased indole concentrations in the gut promote bacterial pathogenesis, while increased levels of indole in the gut decrease bacterial virulence gene expression (PMID: 31164470). As a result, enteric pathogens sense a gradient of indole concentrations in the gut to migrate to different niches and successfully establish an infection. Constituent of several flower oils, especies of Jasminum and Citrus subspecies (Oleaceae) production of bacterial dec. of proteins. Flavouring ingredientand is also present in crispbread, Swiss cheese, Camembert cheese, wine, cocoa, black and green tea, rum, roasted filbert, rice bran, clary sage, raw shrimp and other foodstuffs Indole. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=120-72-9 (retrieved 2024-07-16) (CAS RN: 120-72-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Indole is an endogenous metabolite. Indole is an endogenous metabolite.
Benzeneacetonitrile
Isolated from oil of garden cress (Lepidium sativum) and other plant oils. Benzeneacetonitrile is found in many foods, some of which are peppermint, garden tomato (variety), papaya, and kohlrabi. Benzeneacetonitrile is found in garden cress. Benzeneacetonitrile is isolated from oil of garden cress (Lepidium sativum) and other plant oils.
1-Ethyl-1-nitrosourea
D009676 - Noxae > D000477 - Alkylating Agents
Benzyl cyanide
A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group.
2-cyanotoluene|2-methylbenzonitrile|2-tolylnitrile|methylbenzonitrile|o-cyanotoluene|o-methylbenzonitrile|o-Tolunitrile
glycocyamine
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D000345 - Affinity Labels MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; BPMFZUMJYQTVII-UHFFFAOYSA-N_STSL_0241_Glycocyamine_1000fmol_190403_S2_LC02MS02_057; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I.
indol
Indole is an endogenous metabolite. Indole is an endogenous metabolite.
5-Hydroxypentanoate
A hydroxy monocarboxylic acid anion that is the conjugate base of 5-hydroxypentanoic acid.
2-Hydroxypentanoate
The pentanoate anion substituted at the alpha-carbon by a hydroxy group. The conjugate base of 2-hydroxypentanoic acid, it is the predominant species at physiological pH.
2-Methyl-3-hydroxybutyrate
A hydroxy fatty acid anion that is the conjugate base of 2-methyl-3-hydroxybutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
2-Ethylhydracrylate
A hydroxy fatty acid anion that is the conjugate base of 2-(hydroxymethyl)butanoic acid.
(S)-2-hydroxy-3-methylbutyrate
The S-enantiomer of 2-hydroxy-3-methylbutyrate. The conjugate base of (S)-2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group, it is the major species present at physiological pH.
(2S,3S)-3-hydroxy-2-methylbutanoate
A 2-methyl-3-hydroxybutyrate that has (2S,3S)-configuration.
3-Hydroxyisovalerate
A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyisovaleric acid.
2-Hydroxy-3-methylbutyrate
A hydroxy monocarboxylic acid anion that is the conjugate base of 2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group.
(R)-2-hydroxy-3-methylbutyrate
A hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-2-hydroxy-3-methylbutyric acid. The major species at pH 7.3.
(R)-3-hydroxypentanoate
A (3R)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (R)-3-hydroxypentanoic acid. The major species at pH 7.3.
(S)-3-hydroxypentanoate
A 3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (S)-3-hydroxypentanoic acid. The major species at pH 7.3.
guanidinoacetic acid zwitterion
Zwitterionic form of guanidinoacetic acid having an anionic carboxy group and a protonated guanidino group; major species at pH 7.3.
L-2,4-Diaminobutyrate
An L-alpha-amino-acid anion that is the conjugate base of L-2,4-diaminobutyric acid, arising from deprotonation of the carboxy group.