Exact Mass: 166.045233
Exact Mass Matches: 166.045233
Found 500 metabolites which its exact mass value is equals to given mass value 166.045233,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
1-Methylxanthine
1-Methylxanthine is one of the major metabolites of caffeine in humans. The oxidation of 1-methylxanthine to 1-methyluric acid occurs so rapidly that the parent compound could not be detected in plasma, and only low concentrations could be detected in the brain (PMID: 28863020). 1-methylxanthine is the major metabolites of caffeine in the human. The oxidation of 1-methylxanthine to 1-methyluric acid occurred so rapidly that the parent compound could not be detected in plasma, and only low concentrations could be detected in brain. (PMID: 28863020 [HMDB] 1-Methylxanthine, a caffeine derivative, is an essential human urinary metabolite of caffeine and theophylline (1,3-dimethylxanthine, TP)[1]. 1-Methylxanthine enhances the radiosensitivity of tumor cells[2]. 1-Methylxanthine, a caffeine derivative, is an essential human urinary metabolite of caffeine and theophylline (1,3-dimethylxanthine, TP)[1]. 1-Methylxanthine enhances the radiosensitivity of tumor cells[2].
3-Methylxanthine
3-methyl-9H-xanthine is a 3-methylxanthine tautomer where the imidazole proton is located at the 9-position. It has a role as a metabolite. It is a tautomer of a 3-methyl-7H-xanthine. 3-Methylxanthine, also known as 3 MX or purine analog, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. 3-Methylxanthine is a caffeine and a theophylline metabolite. (PMID 16870158, 16678550) 3-Methylxanthine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=1076-22-8 (retrieved 2024-07-02) (CAS RN: 1076-22-8). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). 3-Methylxanthine, a xanthine derivative, is a cyclic guanosine monophosphate (GMP) inhibitor, with an IC50 of 920 μM on guinea-pig isolated trachealis muscle. 3-Methylxanthine, a xanthine derivative, is a cyclic guanosine monophosphate (GMP) inhibitor, with an IC50 of 920 μM on guinea-pig isolated trachealis muscle.
6-Methylmercaptopurine
6-Methylmercaptopurine is a metabolite of mercaptopurine. Mercaptopurine (also called 6-mercaptopurine, 6-MP or its brand name Purinethol) is an immunosuppressive drug. It is a thiopurine. (Wikipedia) KEIO_ID M104
Ethionamide
Ethionamide is only found in individuals that have used or taken this drug. It is a second-line antitubercular agent that inhibits mycolic acid synthesis. It also may be used for treatment of leprosy. (From Smith and Reynard, Textbook of Pharmacology, 1992, p868)Ethionamide may be bacteriostatic or bactericidal in action, depending on the concentration of the drug attained at the site of infection and the susceptibility of the infecting organism. Ethionamide, like prothionamide and pyrazinamide, is a nicotinic acid derivative related to isoniazid. It is thought that ethionamide undergoes intracellular modification and acts in a similar fashion to isoniazid. Isoniazid inhibits the synthesis of mycoloic acids, an essential component of the bacterial cell wall. Specifically isoniazid inhibits InhA, the enoyl reductase from Mycobacterium tuberculosis, by forming a covalent adduct with the NAD cofactor. It is the INH-NAD adduct that acts as a slow, tight-binding competitive inhibitor of InhA. Ethionamide. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=536-33-4 (retrieved 2024-07-12) (CAS RN: 536-33-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Ethionamide (2-ethylthioisonicotinamide) is a second-line anti-tuberculosis antibiotic.
D-Xylonic acid
D-Xylonic acid belongs to the family of hydroxy fatty acids. These are fatty acids in which the chain bears an hydroxyl group. D-Xylonic acid has been identified in the human placenta (PMID: 32033212).
Arabonate/xylonate
Arabinonic acid (CAS: 13752-83-5) is a substrate of L-arabinonate dehydratase [EC 4.2.1.25] in the pathway ascorbate and aldarate metabolism (KEGG). Arabinonic acid is a substrate of L-arabinonate dehydratase [EC 4.2.1.25] in pathway ascorbate and aldarate metabolism. (KEGG) [HMDB]
Ribonic acid
Ribonic acid (CAS: 17812-24-7) is a product of the enzyme ribose 1-dehydrogenase (NADP+) [EC 1.1.1.115] (KEGG). Ribonic acid is a product of the enzyme ribose 1-dehydrogenase (NADP+) [EC 1.1.1.115] (KEGG). [HMDB]
7-Methylxanthine
7-Methylxanthine is a methyl derivative of xanthine, found occasionally in human urine. 7-Methylxanthine is one of the purine components in urinary calculi. Methylated purines originate from the metabolism of methylxanthines (caffeine, theophylline and theobromine). Caffeine is metabolized via successive pathways mainly catalyzed by CYP1A2, xanthine oxidase or N-acetyltransferase-2 to give 14 different metabolites, including 7-methylxanthine. CYP1A2 activity shows an inter-individual variability among the population. CYP1A2, an isoform of the CYP1A cytochrome P450 super-family, is involved in the metabolism of many drugs and plays a potentially important role in the induction of chemical carcinogenesis. Purine derivatives in urinary calculi could be considered markers of abnormal purine metabolism. The content of a purine derivative in stone depends on its average urinary excretion in the general population, similarity to the chemical structure of uric acid, and content of the latter in stone. This suggests that purines in stones represent a solid solution with uric acid as solvent. It is also plausible that methylxanthines, ubiquitous components of the diet and drugs, are involved in the pathogenesis of urolithiasis. (PMID:11712316, 15833286, 3506820, 15013152). Found in sugar cane and other biol. sources, a urinary metabolite of caffeine in man 7-Methylxanthine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=552-62-5 (retrieved 2024-07-16) (CAS RN: 552-62-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). 7-Methylxanthine, a methyl derivative of xanthine, is one of the purine components in urinary calculi.
L-Lyxonic acid
L-Lyxonic acid belongs to the family of sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.
L-Xylonic acid
L-Xylonic acid belongs to the family of sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.
S-Propyl 1-propanesulfinothioate
S-Propyl 1-propanesulfinothioate is found in onion-family vegetables. S-Propyl 1-propanesulfinothioate is isolated from onions, garlic and other allium Isolated from onions, garlic and other alliums. S-Propyl 1-propanesulfinothioate is found in onion-family vegetables.
Noradrenochrome o-semiquinone
Noradrenochrome o-semiquinone is a intermediate metabolite in the reduction of noradrenochrome. Noradrenochrome is an aminochrome and is closely related to adrenochrome and dopaminochrome. This compound is present in human brain, induces a combination of neurotoxic and mind-mood altering effect, and is therapeutic for the treatment of schizophrenia. noradrenochrome o-semiquinone is a intermediate metabolite in the reduction of noradrenochrome
9-Methylxanthine
9-Methylxanthine is a diuretic agent that serves as a smooth muscle relexant and cardiac muscle and CNS stimulant. Clinically, it is employed as a bronchodilator. 9-Methylxanthine is found to be effective in treating apnea in preterm infants (PMID: 11686952). In another study, 9-Methylxanthine, as a chemical relatives of caffeine, is able to evoke contractures in mammalian heart. (PMID: 1226453)
1,2,3,6-Tetrahydromethylphthalic anhydride
Methoxyphenylacetic acid
Methoxyphenylacetic acid is a member of the class of compounds known as benzylethers. Benzylethers are aromatic ethers with the general formula ROCR (R = alkyl, aryl; R=benzene). Methoxyphenylacetic acid is soluble (in water) and a weakly acidic compound (based on its pKa). Methoxyphenylacetic acid can be found in olive, which makes methoxyphenylacetic acid a potential biomarker for the consumption of this food product. 2-(4-Methoxyphenyl)acetic acid is a plasma metabolite, with high sensitivity and specificity value as a biomarker for discriminating between NSCLC and healthy controls. 2-(4-Methoxyphenyl)acetic acid is a plasma metabolite, with high sensitivity and specificity value as a biomarker for discriminating between NSCLC and healthy controls.
Xylan
Xylan is a group of hemicelluloses, representing the third most abundant biopolymer on Earth. It is found in plants, in the secondary cell walls of dicotyledonous plants and in all cell walls of grasses (monocotyledonous). Xylans are polysaccharides made up of β-1,4-linked xylose (a pentose sugar) residues with side branches of α-arabinofuranose and α-glucuronic acids and contribute to cross-linking of cellulose microfibrils and lignin through ferulic acid residues. On the basis of the substituting groups, xylan can be categorized into three classes i) glucuronoxylan (GX) ii) neutral arabinoxylan (AX) and iii) glucuronoarabinoxylan (GAX). The quality of cereal flours and the hardness of dough are largely affected by the amount of xylan. Xylan is one of the foremost anti-nutritional factors in commonly used feedstuff raw materials. It is a major component of plant secondary cell walls which is a major source of renewable energy especially for second generation biofuels. However, since microorganisms like yeast cannot ferment pentoses naturally, xylose (the pentose backbone of xylan) results hard to ferment in biofuel production, reducing its use in renewable energy production (PMID: 18299887, PMID: 31077637). Occurs in all land plants, component of dietary roughage
Carpasemine
Carpasemine, also known as 1-benzylthiourea or benzylthiouronium chloride, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. Carpasemine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Carpasemine can be found in papaya, which makes carpasemine a potential biomarker for the consumption of this food product.
D-3-phenyllactic acid
D-?(+)?-?Phenyllactic acid is an anti-bacterial agent, excreted by Geotrichum candidum, inhibits a range of Gram-positive from humans and foodstuffs and Gram-negative bacteria found in humans[1]. DL-3-Phenyllactic acid is a broad-spectrum antimicrobial compound. DL-3-Phenyllactic acid is a broad-spectrum antimicrobial compound.
isoacetovanillone
Isoacetovanillone is a member of phenols and a member of methoxybenzenes. It has a role as a metabolite. 1-(3-Hydroxy-4-methoxyphenyl)ethanone is a natural product found in Lamprothamnus zanguebaricus, Saussurea superba, and Rhododendron ferrugineum with data available. A natural product found in Rhododendron ferrugineum. 3-Hydroxy-4-methoxyacetophenone(Acetoisovanillone; Isoacetovanillone) is an active compound isolated from P. spinosa. Isoacetovanillone possesses anti-inflammatory activity and prevented injuries due to administration of acetic acid in the colon[1]. 3-Hydroxy-4-methoxyacetophenone(Acetoisovanillone; Isoacetovanillone) is an active compound isolated from P. spinosa. Isoacetovanillone possesses anti-inflammatory activity and prevented injuries due to administration of acetic acid in the colon[1].
2,3-Dimethoxybenzaldehyde
2,3-Dimethoxybenzaldehyde (o-Veratraldehyde) is a benzaldehyde analog, with high antifungal activity (MIC=2.5 mM) 2,3-Dimethoxybenzaldehyde (o-Veratraldehyde) could be used for the synthesis of berberine[1].
Methyl 4-hydroxyphenylacetate
Methyl 4-hydroxyphenylacetate, a natural compound, is a methyl ester resulting from the formal condensation of the carboxy group of 4-Hydroxyphenylacetic acid with methanol[1]. Methyl 4-hydroxyphenylacetate, a natural compound, is a methyl ester resulting from the formal condensation of the carboxy group of 4-Hydroxyphenylacetic acid with methanol[1].
Phenyllactic acid
(S)-2-Hydroxy-3-phenylpropanoic acid is a product of phenylalanine catabolism. An elevated level of phenyllactic acid is found in body fluids of patients with or phenylketonuria. DL-3-Phenyllactic acid is a broad-spectrum antimicrobial compound. DL-3-Phenyllactic acid is a broad-spectrum antimicrobial compound.
Methyl mandelate
D000890 - Anti-Infective Agents > D000892 - Anti-Infective Agents, Urinary > D008333 - Mandelic Acids
(2S,3S)-non-4t-ene-6,8-diyne-1,2,3-triol|2D,3L-trans-Non-4-en-6,8-diin-1,2,3-triol
3-hydroxy-4-methoxyacetophenone
3-Hydroxy-4-methoxyacetophenone(Acetoisovanillone; Isoacetovanillone) is an active compound isolated from P. spinosa. Isoacetovanillone possesses anti-inflammatory activity and prevented injuries due to administration of acetic acid in the colon[1]. 3-Hydroxy-4-methoxyacetophenone(Acetoisovanillone; Isoacetovanillone) is an active compound isolated from P. spinosa. Isoacetovanillone possesses anti-inflammatory activity and prevented injuries due to administration of acetic acid in the colon[1].
2,3-Dimethoxybenzaldehyde
2,3-Dimethoxybenzaldehyde (o-Veratraldehyde) is a benzaldehyde analog, with high antifungal activity (MIC=2.5 mM) 2,3-Dimethoxybenzaldehyde (o-Veratraldehyde) could be used for the synthesis of berberine[1].
(R)-8,9-Dihydroxy-4,6-nonadiyn-3-one|(R)-8,9-dihydroxy-nona-4,6-diyn-3-one|8,9-dihydroxy-nona-4,6-diyn-3-one
Ethylparaben
CONFIDENCE standard compound; INTERNAL_ID 940; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3941; ORIGINAL_PRECURSOR_SCAN_NO 3940 D010592 - Pharmaceutic Aids > D011310 - Preservatives, Pharmaceutical > D010226 - Parabens CONFIDENCE standard compound; INTERNAL_ID 940; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3955; ORIGINAL_PRECURSOR_SCAN_NO 3954 ORIGINAL_ACQUISITION_NO 3955; ORIGINAL_PRECURSOR_SCAN_NO 3954; CONFIDENCE standard compound; INTERNAL_ID 940; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0 CONFIDENCE standard compound; INTERNAL_ID 940; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3930; ORIGINAL_PRECURSOR_SCAN_NO 3929 CONFIDENCE standard compound; INTERNAL_ID 940; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3940; ORIGINAL_PRECURSOR_SCAN_NO 3939 CONFIDENCE standard compound; INTERNAL_ID 940; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3961; ORIGINAL_PRECURSOR_SCAN_NO 3960 CONFIDENCE standard compound; INTERNAL_ID 940; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3963; ORIGINAL_PRECURSOR_SCAN_NO 3961 CONFIDENCE standard compound; INTERNAL_ID 2367 CONFIDENCE standard compound; INTERNAL_ID 4233 INTERNAL_ID 4233; CONFIDENCE standard compound CONFIDENCE standard compound; INTERNAL_ID 8635 CONFIDENCE standard compound; INTERNAL_ID 4156 Ethylparaben is the ethyl ester of paraben and is used as an antifungal preservative and food additive.
3-Methylxanthine
MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; GMSNIKWWOQHZGF-UHFFFAOYSA-N_STSL_0034_3-Methylxanthine_0500fmol_180410_S2_LC02_MS02_57; 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. 3-Methylxanthine, a xanthine derivative, is a cyclic guanosine monophosphate (GMP) inhibitor, with an IC50 of 920 μM on guinea-pig isolated trachealis muscle. 3-Methylxanthine, a xanthine derivative, is a cyclic guanosine monophosphate (GMP) inhibitor, with an IC50 of 920 μM on guinea-pig isolated trachealis muscle.
Paeonol
Annotation level-1 Paeonol is an active extraction from the root of Paeonia suffruticosa, Paeonol inhibits MAO-A and MAO-B with IC50 of 54.6 μM and 42.5 μM, respectively. Paeonol is an active extraction from the root of Paeonia suffruticosa, Paeonol inhibits MAO-A and MAO-B with IC50 of 54.6 μM and 42.5 μM, respectively.
L-3-Phenyllactic acid
(S)-2-Hydroxy-3-phenylpropanoic acid is a product of phenylalanine catabolism. An elevated level of phenyllactic acid is found in body fluids of patients with or phenylketonuria.
7-Methylxanthine
An oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine. 7-Methylxanthine, a methyl derivative of xanthine, is one of the purine components in urinary calculi.
4-Methoxyphenylacetic acid
2-(4-Methoxyphenyl)acetic acid is a plasma metabolite, with high sensitivity and specificity value as a biomarker for discriminating between NSCLC and healthy controls. 2-(4-Methoxyphenyl)acetic acid is a plasma metabolite, with high sensitivity and specificity value as a biomarker for discriminating between NSCLC and healthy controls.
Desaminotyrosine
Desaminotyrosine is a microbially associated metabolite protecting from influenza through augmentation of type I interferon signaling. Desaminotyrosine is a microbially associated metabolite protecting from influenza through augmentation of type I interferon signaling.
3-phenyllactic acid
A 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a phenyl group. DL-3-Phenyllactic acid is a broad-spectrum antimicrobial compound. DL-3-Phenyllactic acid is a broad-spectrum antimicrobial compound.
1-Methylxanthine
MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; MVOYJPOZRLFTCP-UHFFFAOYSA-N_STSL_0033_1-Methylxanthine_0500fmol_180410_S2_LC02_MS02_41; 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. 1-Methylxanthine, a caffeine derivative, is an essential human urinary metabolite of caffeine and theophylline (1,3-dimethylxanthine, TP)[1]. 1-Methylxanthine enhances the radiosensitivity of tumor cells[2]. 1-Methylxanthine, a caffeine derivative, is an essential human urinary metabolite of caffeine and theophylline (1,3-dimethylxanthine, TP)[1]. 1-Methylxanthine enhances the radiosensitivity of tumor cells[2].
Caffeyl alcohol
A phenylpropanoid that is cinnamyl alcohol in which the hydrogens at positions 3 and 4 on the benzene ring are replaced by hydroxy groups. Annotation level-1
ETHYL VANILLIN
CONFIDENCE standard compound; INTERNAL_ID 874; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3941; ORIGINAL_PRECURSOR_SCAN_NO 3940 CONFIDENCE standard compound; INTERNAL_ID 874; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3955; ORIGINAL_PRECURSOR_SCAN_NO 3954 CONFIDENCE standard compound; INTERNAL_ID 874; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3930; ORIGINAL_PRECURSOR_SCAN_NO 3929 CONFIDENCE standard compound; INTERNAL_ID 874; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3940; ORIGINAL_PRECURSOR_SCAN_NO 3939 CONFIDENCE standard compound; INTERNAL_ID 874; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3961; ORIGINAL_PRECURSOR_SCAN_NO 3960 CONFIDENCE standard compound; INTERNAL_ID 874; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3963; ORIGINAL_PRECURSOR_SCAN_NO 3961
Methyl 2-methoxybenzoate
CONFIDENCE standard compound; INTERNAL_ID 1133; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3941; ORIGINAL_PRECURSOR_SCAN_NO 3940 CONFIDENCE standard compound; INTERNAL_ID 1133; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3955; ORIGINAL_PRECURSOR_SCAN_NO 3954 CONFIDENCE standard compound; INTERNAL_ID 1133; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3930; ORIGINAL_PRECURSOR_SCAN_NO 3929 CONFIDENCE standard compound; INTERNAL_ID 1133; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3940; ORIGINAL_PRECURSOR_SCAN_NO 3939 CONFIDENCE standard compound; INTERNAL_ID 1133; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3961; ORIGINAL_PRECURSOR_SCAN_NO 3960 CONFIDENCE standard compound; INTERNAL_ID 1133; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3963; ORIGINAL_PRECURSOR_SCAN_NO 3961
3(2-HYDROXYPHENYL)PROPANOATE
Melilotic acid is an endogenous metabolite. Melilotic acid is an endogenous metabolite.
3-(2-Hydroxyphenyl)propionate
Melilotic acid is an endogenous metabolite. Melilotic acid is an endogenous metabolite.
L-Phenyl lactate
(S)-2-Hydroxy-3-phenylpropanoic acid is a product of phenylalanine catabolism. An elevated level of phenyllactic acid is found in body fluids of patients with or phenylketonuria.
Phenyllactate
DL-3-Phenyllactic acid is a broad-spectrum antimicrobial compound. DL-3-Phenyllactic acid is a broad-spectrum antimicrobial compound.
o-Veratraldehyde
2,3-Dimethoxybenzaldehyde (o-Veratraldehyde) is a benzaldehyde analog, with high antifungal activity (MIC=2.5 mM) 2,3-Dimethoxybenzaldehyde (o-Veratraldehyde) could be used for the synthesis of berberine[1].
Homoanisate
2-(4-Methoxyphenyl)acetic acid is a plasma metabolite, with high sensitivity and specificity value as a biomarker for discriminating between NSCLC and healthy controls. 2-(4-Methoxyphenyl)acetic acid is a plasma metabolite, with high sensitivity and specificity value as a biomarker for discriminating between NSCLC and healthy controls.
Salstan
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
Sobrol A
D010592 - Pharmaceutic Aids > D011310 - Preservatives, Pharmaceutical > D010226 - Parabens Ethylparaben is the ethyl ester of paraben and is used as an antifungal preservative and food additive.
1H-Imidazole-5-carboxylicacid,2-amino-4-cyano-1-methyl-(9CI)
1H-Imidazole-4-carboxylicacid,2-amino-5-cyano-1-methyl-(9CI)
1H-Imidazole-4-carboxylicacid,2-amino-5-cyano-,methylester(9CI)
(s)-Atrolactic acid
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
DIMETHYLDITHIOCARBAMIC ACID with DIMETHYLAMINE (1:1)
(R)-(+)-2-DIPHENYLPHOSPHINO-2-HYDROXY-1,1-BINAPHTHYL
4-Isoxazolamine,5-methyl-3-(trifluoromethyl)-(9CI)
(1S,7S)-(-)-2-Oxotricyclo[2.2.1.03.5]heptan-7-carbonsaeure-methylester
(3aR,4S,7R,7aS)-hexahydro-4,7-methanoisobenzofuran-1,3-dione
(METHYLTHIO)(MORPHOLIN-4-YL)METHYLENE]MALONONITRILE
3-Aminopyrrolidine-3-carboxylic acid hydrochloride
1H-Imidazo[1,2-b]pyrazole-6-carboxylicacid,7-amino-(9CI)
Spiro[furo[3,4-d]isoxazole-6(4H),5(2H)-isoxazole] (9CI)
6-Methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
1H-1,2,4-Triazole-3-carboxylicacid, 1-(cyanomethyl)-, methyl ester
3-Amino-3-imino propanoic acid ethyl ester hydrochloride
4H-Pyrazolo[3,4-d]pyrimidine-4-thione,1,5-dihydro-6-methyl-
1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
3-Hydroxy-4-methylanthranilate
The conjugate base of 3-hydroxy-4-methylanthranilic acid.
3-Methoxyanthranilate
An aminobenzoate that results from the removal of a proton from the carboxylic acid group of 3-methoxyanthranilic acid.
ethionamide
J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04A - Drugs for treatment of tuberculosis > J04AD - Thiocarbamide derivatives D000963 - Antimetabolites > D000960 - Hypolipidemic Agents > D054872 - Fatty Acid Synthesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents C254 - Anti-Infective Agent > C52588 - Antibacterial Agent > C280 - Antitubercular Agent D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents D009676 - Noxae > D000963 - Antimetabolites Ethionamide (2-ethylthioisonicotinamide) is a second-line anti-tuberculosis antibiotic.
S-propyl propanethiosulfinate
A sulfinic acid derivative obtained by formal condensation of propanethiosulfinic acid with propanethiol.
3-methyl-9H-xanthine
A 3-methylxanthine tautomer where the imidazole proton is located at the 9-position.
3-methyl-7H-xanthine
A 3-methylxanthine tautomer where the imidazole proton is located at the 7-position.
1-methyl-7H-xanthine
A 1-methylxanthine tautomer where the imidazole proton is located at the 7-position.