Exact Mass: 176.9996828
Exact Mass Matches: 176.9996828
Found 499 metabolites which its exact mass value is equals to given mass value 176.9996828,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Alliin
Alliin /ˈæli.ɪn/ is a sulfoxide that is a natural constituent of fresh garlic.[1] It is a derivative of the amino acid cysteine. When fresh garlic is chopped or crushed, the enzyme alliinase converts alliin into allicin, which is responsible for the aroma of fresh garlic. Allicin and other thiosulfinates in garlic are unstable and form a number of other compounds, such as diallyl sulfide (DAS), diallyl disulfide (DADS) and diallyl trisulfide (DAT), dithiins and ajoene.[2] Garlic powder is not a source of alliin, nor is fresh garlic upon maceration, since the enzymatic conversion to allicin takes place in the order of seconds. Alliin was the first natural product found to have both carbon- and sulfur-centered stereochemistry.[3] Constituent of garlic oil (Allium sativum), also from ramsons (Allium ursinum). (R)C(S)S-Alliin is found in garden onion, garlic, and onion-family vegetables. (R)C(S)S-Alliin is found in garden onion. (R)C(S)S-Alliin is a constituent of garlic oil (Allium sativum), also from ramsons (Allium ursinum). Alliin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=556-27-4 (retrieved 2024-07-01) (CAS RN: 556-27-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Alliin, an orally active sulfoxide compound derived from garlic, exhibits hypoglycemic, antioxidant and anti-inflammatory activities[1][2]. Alliin, an orally active sulfoxide compound derived from garlic, exhibits hypoglycemic, antioxidant and anti-inflammatory activities[1][2].
S-(1-Propenyl)-cysteine sulfoxide
S-(1-propenyl)-cysteine sulfoxide, also known as prensco, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. S-(1-propenyl)-cysteine sulfoxide is soluble (in water) and a moderately acidic compound (based on its pKa). S-(1-propenyl)-cysteine sulfoxide can be found in a number of food items such as babassu palm, spirulina, elderberry, and cassava, which makes S-(1-propenyl)-cysteine sulfoxide a potential biomarker for the consumption of these food products. D000970 - Antineoplastic Agents D007004 - Hypoglycemic Agents
N-formylmethionine
N-formyl-L-methionine is a L-methionine derivative in which one of the hydrogens attached to the nitrogen is replaced by a formyl group. It has a role as a metabolite. It is a proteinogenic amino acid, a N-formyl amino acid and a L-methionine derivative. It is a conjugate acid of a N-formyl-L-methioninate. N-Formyl-L-methionine belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Formyl-L-methionine is effective in the initiation of protein synthesis. The initiating methionine residue enters the ribosome as N-formylmethionyl-tRNA. This process occurs in Escherichia coli and other bacteria as well as in the mitochondria of eukaryotic cells. Effective in the initiation of protein synthesis. The initiating methionine residue enters the ribosome as N-formylmethionyl tRNA. This process occurs in Escherichia coli and other bacteria as well as in the mitochondria of eucaryotic cells. [HMDB] For-Met-OH is an endogenous metabolite.
Alliin
Alliin, also known as (S)-S-allyl-L-cysteine sulfoxide or (S)-3-(allylsulphinyl)-L-alanine, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. Alliin is soluble (in water) and a moderately acidic compound (based on its pKa). Alliin can be found in a number of food items such as red rice, mandarin orange (clementine, tangerine), ceylon cinnamon, and olive, which makes alliin a potential biomarker for the consumption of these food products. Garlic has been used since antiquity as a therapeutic remedy for certain conditions now associated with oxygen toxicity, and, when this was investigated, garlic did indeed show strong antioxidant and hydroxyl radical-scavenging properties, it is presumed owing to the alliin contained within. Alliin has also been found to affect immune responses in blood . 3-(Allylsulphinyl)-L-alanine is a L-alpha-amino acid. Alliin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=556-27-4 (retrieved 2024-07-01) (CAS RN: 556-27-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). (±)-Alliin is the main active component of garlic. (±)-Alliin is a putative inhibitor of the main protease of SARS-CoV-2 (Mpro)[1]. Alliin, an orally active sulfoxide compound derived from garlic, exhibits hypoglycemic, antioxidant and anti-inflammatory activities[1][2]. Alliin, an orally active sulfoxide compound derived from garlic, exhibits hypoglycemic, antioxidant and anti-inflammatory activities[1][2].
Sulforaphane
Sulforaphane (SFN) is the most characterized isothiocyanate. SFN has received a great deal of attention because of its ability to simultaneously modulate multiple cellular targets involved in cancer development, including: (i) DNA protection by modulating carcinogen-metabolizing enzymes and blocking the action of mutagens; (ii) inhibition of cell proliferation and induction of apoptosis, thereby retarding or eliminating clonal expansion of initiated, transformed, and/or neoplastic cells; (iii) inhibition of neoangiogenesis, progression of benign tumors to malignant tumors, and metastasis formation. SFN is therefore able to prevent, delay, or reverse preneoplastic lesions, as well as to act on cancer cells as a therapeutic agent. Taking into account this evidence and its favorable toxicological profile, SFN can be viewed as a conceptually promising agent in cancer prevention and/or therapy. SFN is the hydrolysis product of glucoraphanin, particularly high in the young sprouts of broccoli and cauliflower. SFN can also be obtained by eating cruciferous vegetables such as brussel sprouts, broccoli, cauliflower, bok choy, kale, collards, arugula, broccoli sprouts, chinese broccoli, broccoli raab, kohlrabi, mustard, turnip, radish, watercress and cabbage (PMID:17134937). Sulforaphane is an isothiocyanate having a 4-(methylsulfinyl)butyl group attached to the nitrogen. It has a role as an antineoplastic agent, a plant metabolite, an antioxidant and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a sulfoxide and an isothiocyanate. Sulforaphane is a natural product found in Brassica oleracea var. sabauda, Arabidopsis thaliana, and other organisms with data available. Sulforaphane is a naturally-occurring phytochemical belonging to the class of isothiocyanates. As the aglycone metabolite of glucosinolate glucoraphanin (sulforaphane glucosinolate), sulforaphane acts as an antioxidant and potent stimulator of endogenous detoxifying enzymes. This agent displays anticarcinogenic properties due to its ability to induce phase II detoxification enzymes, such as glutathione S-transferase and quinone reductase, thereby providing protection against certain carcinogens and toxic, reactive oxygen species. Broccoli sprouts contain large amounts of sulforaphane, which is also found in other cruciferous vegetables including cabbage and kale. (NCI04) Present in brassicas. Potential nutriceutical. (R)-Sulforaphane is found in brassicas. An isothiocyanate having a 4-(methylsulfinyl)butyl group attached to the nitrogen. D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D000970 - Antineoplastic Agents
4-Acetyl-2(3H)-benzoxazolone
4-Acetyl-2(3H)-benzoxazolone is found in cereals and cereal products. 4-Acetyl-2(3H)-benzoxazolone is found in kernels of Zea mays (sweet corn). Found in kernels of Zea mays (sweet corn)
Isoalliin
Present in onion (Allium cepa). Isoalliin is found in many foods, some of which are mamey sapote, eggplant, common cabbage, and abiyuch. Isoalliin is found in garden onion. Isoalliin is present in onion (Allium cepa D000970 - Antineoplastic Agents D007004 - Hypoglycemic Agents
Cycloalliin
Lucenin 2 is a member of the class of compounds known as flavonoid 8-c-glycosides. Flavonoid 8-c-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Lucenin 2 is soluble (in water) and a very weakly acidic compound (based on its pKa). Lucenin 2 can be found in flaxseed, which makes lucenin 2 a potential biomarker for the consumption of this food product. Cycloalliin is found in garden onion. Cycloalliin is a constituent of onion (Allium cepa)
Polyvidone
Polyvidone is used as a diluent in colour additive mixtures for marking food; in coatings on fresh citrus fruits; as a clarifying agent for beer, wine and vinegar; as a tableting adjuvant. A cross-linked form of PVP is also used as a disintegrant (see also excipients) in pharmaceutical tablets. It is also known as cross-linked polyvinyl pyrrolidone, Polyvinyl Polypyrrolidone (PVPP), crospovidone, crospolividone. Basically, PVPP is a highly cross-linked version of PVP, which makes it insoluble in water but it still absorbs water and swells very rapidly and generate a swelling force. That is why it can be used a disintegrant in tablets. It is also used to bind impurities to remove them from solutions.It is also used as a fining to extract impurities (via agglomeration followed by filtration). Using the same principle it is used to remove polyphenols in beer production and thus clear beers with stable foam are produced. PVPP can be used as well as a drug taken as a tablet or suspension and it absorbs compounds (so called Endotoxins) causing diarrhoea. (Cf. bone char, charcoal.); As a food additive, PVP is a stabilizer and has E number E1201. PVPP is E1202. It is also used in the wine industry as a fining agent for white wine. Other references state that as polyvinyl pyrrolidone and its derivatives are fully from mineral synthetic origin. Therefore, its use in the production should not be a problem for vegans. PVP is soluble in water and other polar solvents. In water it has the useful property of Newtonian viscosity. When dry it is a light flaky powder, which readily absorbs up to 40\\% of its weight in atmospheric water. In solution, it has excellent wetting properties and readily forms films. This makes it good as a coating or an additive to coatings. PVP was first synthesized by Prof. Walter Reppe and a patent was filed in 1939 for one of the most interesting derivatives of acetylene chemistry. PVP was initially used as a blood plasma substitute and later in a wide variety of applications in medicine, pharmacy, cosmetics and industrial production. Polyvinylpolypyrrolidone (PVPP, crospovidone) is a highly cross-linked modification of PVP. Polyvinylpyrrolidone (PVP) is a water-soluble polymer made from the monomer N-vinylpyrrolidone:. It is used as a diluent in colour additive mixtures for marking food; in coatings on fresh citrus fruits; as a clarifying agent for beer, wine and vinegar; as a tableting adjuvant A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07B - Intestinal adsorbents D006401 - Hematologic Agents > D001802 - Blood Substitutes > D010952 - Plasma Substitutes D013501 - Surface-Active Agents > D007466 - Iodophors D001697 - Biomedical and Dental Materials D000890 - Anti-Infective Agents D010592 - Pharmaceutic Aids
Brassicanal A
Alkaloid from Chinese cabbage (Brassica campestris sspecies pekinensis) inoculated with Pseudomonas cichorii. Brassicanal A is found in many foods, some of which are chinese cabbage, brassicas, cauliflower, and radish. Brassicanal A is found in brassicas. Brassicanal A is an alkaloid from Chinese cabbage (Brassica campestris ssp. pekinensis) inoculated with Pseudomonas cichorii.
3-(2-propenoic acid)-o-benzoquinone
3-(2-propenoic acid)-o-benzoquinone is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 3-(2-propenoic acid)-o-benzoquinone can be found in a number of food items such as vaccinium (blueberry, cranberry, huckleberry), rice, skunk currant, and borage, which makes 3-(2-propenoic acid)-o-benzoquinone a potential biomarker for the consumption of these food products.
sulforafan
(R)-sulforaphane is a sulforaphane in which the sulfinyl group has R configuration. Naturally occurring compound found in brocolli that acts as a potent inducer of phase II detoxification enzymes. It is an enantiomer of a (S)-sulforaphane. Sulforaphane is under investigation for the treatment of Autism Spectrum Disorder. It is a naturally occurring isothiocyanate found in high concentration in a variety of broccoli. Sulforaphane is a naturally-occurring phytochemical belonging to the class of isothiocyanates. As the aglycone metabolite of glucosinolate glucoraphanin (sulforaphane glucosinolate), sulforaphane acts as an antioxidant and potent stimulator of endogenous detoxifying enzymes. This agent displays anticarcinogenic properties due to its ability to induce phase II detoxification enzymes, such as glutathione S-transferase and quinone reductase, thereby providing protection against certain carcinogens and toxic, reactive oxygen species. Broccoli sprouts contain large amounts of sulforaphane, which is also found in other cruciferous vegetables including cabbage and kale. (NCI04) A sulforaphane in which the sulfinyl group has R configuration. Naturally occurring compound found in brocolli that acts as a potent inducer of phase II detoxification enzymes. C1892 - Chemopreventive Agent > C54630 - Phase II Enzymes Inducer D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D000970 - Antineoplastic Agents (R)-Sulforaphane (L-Sulforaphane) is a highly potent inducer of the Keap1/Nrf2/ARE pathway. (R)-Sulforaphane is a far more potent inducer of the carcinogen-detoxifying enzyme systems in rat liver and lung than the S-isomer[1][2]. (R)-Sulforaphane (L-Sulforaphane) is a highly potent inducer of the Keap1/Nrf2/ARE pathway. (R)-Sulforaphane is a far more potent inducer of the carcinogen-detoxifying enzyme systems in rat liver and lung than the S-isomer[1][2].
(S)-5-((methylsulfinyl)methyl)pyrrolidine-2-thione
sulforaphane
Sulforaphane (SFN) is the most characterized isothiocyanate. SFN has received a great deal of attention because of its ability to simultaneously modulate multiple cellular targets involved in cancer development, including: (i) DNA protection by modulating carcinogen-metabolizing enzymes and blocking the action of mutagens; (ii) inhibition of cell proliferation and induction of apoptosis, thereby retarding or eliminating clonal expansion of initiated, transformed, and/or neoplastic cells; (iii) inhibition of neoangiogenesis, progression of benign tumors to malignant tumors, and metastasis formation. SFN is therefore able to prevent, delay, or reverse preneoplastic lesions, as well as to act on cancer cells as a therapeutic agent. Taking into account this evidence and its favorable toxicological profile, SFN can be viewed as a conceptually promising agent in cancer prevention and/or therapy. SFN is the hydrolysis product of glucoraphanin, particularly high in the young sprouts of broccoli and cauliflower. SFN can also be obtained by eating cruciferous vegetables such as brussel sprouts, broccoli, cauliflower, bok choy, kale, collards, arugula, broccoli sprouts, chinese broccoli, broccoli raab, kohlrabi, mustard, turnip, radish, watercress and cabbage. (PMID: 17134937) [HMDB]. Sulforaphane is found in many foods, some of which are brussel sprouts, white cabbage, broccoli, and cabbage. Acquisition and generation of the data is financially supported in part by CREST/JST. D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D000970 - Antineoplastic Agents
N-Formylmethionine
A L-methionine derivative in which one of the hydrogens attached to the nitrogen is replaced by a formyl group. For-Met-OH is an endogenous metabolite.
1-Isothiocyanato-4-(methylsulfinyl)-butane
Annotation level-1
5-(1-Hydroxy-2-chloroethyl)-4-methylthiazole
C6H8ClNOS (177.00151079999998)
N-(2-Thienylmethyl)ethanamine hydrochloride (1:1)
C7H12ClNS (177.03789419999998)
1-[(AMMONIOOXY)METHYL]-2-FLUOROBENZENE CHLORIDE
C7H9ClFNO (177.03566659999998)
1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene
3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-8-CARBALDEHYDE
3-Methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxaldehyde
N-METHYL-1-(5-METHYLTHIOPHEN-2-YL)METHANAMINE HYDROCHLORIDE
C7H12ClNS (177.03789419999998)
O-(4-FLUOROBENZYL)HYDROXYLAMINE HYDROCHLORIDE
C7H9ClFNO (177.03566659999998)
1-[(Aminooxy)methyl]-3-fluorobenzene hydrochloride
C7H9ClFNO (177.03566659999998)
5-AMINO-2-(TRIFLUOROMETHYL)OXAZOLE-4-CARBONITRILE
C5H2F3N3O (177.01499579999998)
(R)-4-HYDROXYMETHYL-2,2-DIMETHYL-OXAZOLIDINE-3-CARBOXYLICACIDTERT-BUTYLESTER
3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-7-CARBALDEHYDE
Acetamide,2-chloro-N-1,3,4-thiadiazol-2-yl-
C4H4ClN3OS (176.97636039999998)
(S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHANAMINE HYDROCHLORIDE
2-Methyl-thiazole-4-carboxamidine hydrochloride
C5H8ClN3S (177.01274379999998)
5-FLUORO-2-METHOXYANILINE HYDROCHLORIDE
C7H9ClFNO (177.03566659999998)
Benzenamine, 3-chloro-2-methyl-, hydrochloride (1:1)
1H-Imidazo[4,5-b][1,2,5]thiadiazolo[3,4-d]pyridine (9CI)
1H-Imidazo[4,5-d][1,2,5]thiadiazolo[3,4-b]pyridine (9CI)
Tidiacic
C26170 - Protective Agent > C2081 - Hepatoprotective Agent
2-FLUORO-4-METHOXYANILINE HYDROCHLORIDE
C7H9ClFNO (177.03566659999998)
1-(3-CHLOROPROPYL)PIPERAZINEDIHYDROCHLORIDEHEMIHYDRATE95
3-(Trifluormethyl)azetidin-3-olhydrochlorid(1:1)
C4H7ClF3NO (177.01682379999997)
1H-Imidazole-4-carboximidamide,5-amino-N-hydroxy-, hydrochloride (1:2)
3-OXO-3,4-DIHYDRO-2H-BENZO[1,4]OXAZINE-6-CARBALDEHYDE
Pyrido[2,3-b]pyrazine-3(4H)-thione, 2-methyl- (9CI)
Bis(2-Chloroethyl)amine hydrochloride
C4H10Cl3N (176.98787900000002)
Imidodiphosphoric acid
D050071 - Bone Density Conservation Agents > D004164 - Diphosphonates
2-Dehydro-3-deoxy-D-gluconate
The conjugate base of 2-dehydro-3-deoxy-D-gluconic acid; major species at pH 7.3.
N-Acetyl-S-methyl-L-cysteine
The S-methyl derivative of N-acetyl-L-cysteine.
CHEBI:47808
C1892 - Chemopreventive Agent > C54630 - Phase II Enzymes Inducer D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D000970 - Antineoplastic Agents (R)-Sulforaphane (L-Sulforaphane) is a highly potent inducer of the Keap1/Nrf2/ARE pathway. (R)-Sulforaphane is a far more potent inducer of the carcinogen-detoxifying enzyme systems in rat liver and lung than the S-isomer[1][2]. (R)-Sulforaphane (L-Sulforaphane) is a highly potent inducer of the Keap1/Nrf2/ARE pathway. (R)-Sulforaphane is a far more potent inducer of the carcinogen-detoxifying enzyme systems in rat liver and lung than the S-isomer[1][2].
2-Dehydro-3-deoxy-D-galactonate
The conjugate base of 2-dehydro-3-deoxy-D-galactonic acid; major species at pH 7.3.
3,6-anhydro-L-galactonate
A carbohydrate acid anion that is the conjugate base of 3,6-anhydro-L-galactonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
(5E)-3-amino-4-sulfanyl-5-(sulfanylmethylidene)pyrrolidin-2-one
(2Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoate
(S)-sulforaphane
A sulforaphane in which the sulfinyl group has S configuration. D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D000970 - Antineoplastic Agents
(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyacetonitrile
3-(Allylsulfinyl)-L-alanine
D000970 - Antineoplastic Agents D007004 - Hypoglycemic Agents Alliin, an orally active sulfoxide compound derived from garlic, exhibits hypoglycemic, antioxidant and anti-inflammatory activities[1][2]. Alliin, an orally active sulfoxide compound derived from garlic, exhibits hypoglycemic, antioxidant and anti-inflammatory activities[1][2].
Soothe
A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07B - Intestinal adsorbents D006401 - Hematologic Agents > D001802 - Blood Substitutes > D010952 - Plasma Substitutes D013501 - Surface-Active Agents > D007466 - Iodophors D001697 - Biomedical and Dental Materials D000890 - Anti-Infective Agents D010592 - Pharmaceutic Aids
(S)-3-hydroxy-3-methylglutaryl-PksL
(S)-3-hydroxy-3-methylglutaryl group attached to the protein PksL.
alliin zwitterion
An L-alpha-amino acid zwitterion that is allin in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.
alliin
An L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by an (S)-allylsulfinyl group.
L-Aspartic aicd (disodium)
L-Aspartic acid disodium is an amino acid, can be used as a suitable proagent for colon-specific agent deliverly[1][2].
Lesogaberan (hydrochloride)
Lesogaberan (AZD-3355) hydrochloride is a potent and selective GABAB receptor agonist with an EC50 of 8.6 nM for human recombinant GABAB receptor. The affinity (Kis) of Lesogaberan hydrochloride for rat GABAB and GABAA receptors, as measured by displacement of [3H]GABA binding in brain membranes: 5.1 nM and 1.4 μM, respectively. Lesogaberan hydrochloride inhibits transient lower esophageal sphincter relaxation through a peripheral mode of action[1].
(2r)-2-amino-3-[(r)-prop-2-ene-1-sulfinyl]propanoic acid
alliin
{"Ingredient_id": "HBIN015201","Ingredient_name": "alliin","Alias": "NA","Ingredient_formula": "C6H11NO3S","Ingredient_Smile": "C=CCS(=O)CC(C(=O)O)N","Ingredient_weight": "177.22 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT01264","TCMID_id": "921","TCMSP_id": "NA","TCM_ID_id": "7010;9897;15540;15541;21480;21481;21482;21483","PubChem_id": "15558642","DrugBank_id": "NA"}