Exact Mass: 171.0531554
Exact Mass Matches: 171.0531554
Found 500 metabolites which its exact mass value is equals to given mass value 171.0531554,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Metronidazole
A nitroimidazole used to treat amebiasis; vaginitis; trichomonas infections; giardiasis; anaerobic bacteria; and treponemal infections. It has also been proposed as a radiation sensitizer for hypoxic cells. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985, p133), this substance may reasonably be anticipated to be a carcinogen (Merck, 11th ed). CONFIDENCE standard compound; INTERNAL_ID 515; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3637; ORIGINAL_PRECURSOR_SCAN_NO 3636 CONFIDENCE standard compound; INTERNAL_ID 515; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3617; ORIGINAL_PRECURSOR_SCAN_NO 3614 CONFIDENCE standard compound; INTERNAL_ID 515; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3589; ORIGINAL_PRECURSOR_SCAN_NO 3584 CONFIDENCE standard compound; INTERNAL_ID 515; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3614; ORIGINAL_PRECURSOR_SCAN_NO 3612 CONFIDENCE standard compound; INTERNAL_ID 515; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3612; ORIGINAL_PRECURSOR_SCAN_NO 3609 G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AF - Imidazole derivatives P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01A - Agents against amoebiasis and other protozoal diseases > P01AB - Nitroimidazole derivatives A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations > A01AB - Antiinfectives and antiseptics for local oral treatment J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01X - Other antibacterials > J01XD - Imidazole derivatives D - Dermatologicals > D06 - Antibiotics and chemotherapeutics for dermatological use > D06B - Chemotherapeutics for topical use D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents CONFIDENCE standard compound; INTERNAL_ID 1069 C784 - Protein Synthesis Inhibitor Metronidazole is an orally active nitroimidazole antibiotic. Metronidazole can cross blood brain barrier. Metronidazole can be used for the research of anaerobic infections[1][2][3][4].
P-Toluenesulfonamide
CONFIDENCE standard compound; INTERNAL_ID 926; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4179; ORIGINAL_PRECURSOR_SCAN_NO 4178 CONFIDENCE standard compound; INTERNAL_ID 926; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4160; ORIGINAL_PRECURSOR_SCAN_NO 4155 CONFIDENCE standard compound; INTERNAL_ID 926; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4177; ORIGINAL_PRECURSOR_SCAN_NO 4175 CONFIDENCE standard compound; INTERNAL_ID 926; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4145; ORIGINAL_PRECURSOR_SCAN_NO 4142 CONFIDENCE standard compound; INTERNAL_ID 926; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4171; ORIGINAL_PRECURSOR_SCAN_NO 4169 CONFIDENCE standard compound; INTERNAL_ID 926; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4164; ORIGINAL_PRECURSOR_SCAN_NO 4159 C274 - Antineoplastic Agent > C129839 - Apoptotic Pathway-targeting Antineoplastic Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 3618 CONFIDENCE standard compound; INTERNAL_ID 4185 CONFIDENCE standard compound; INTERNAL_ID 2869 CONFIDENCE standard compound; INTERNAL_ID 8805 COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Tetrahydrodipicolinate
Tetrahydrodipicolinate (CAS: 2353-17-5), converted from L-aspartate, is an important intermediate in the lysine biosynthesis pathway. Several pathways are now recognized in bacteria, most algae, fungi, and higher plants for the biosynthesis of lysine. They are divided into two groups: (1) the diaminopimelate (DAP) pathways, and (2) the alpha-aminoadipate (AAA) pathways. In the pathways that belong to the DAP group, lysine is produced from aspartate (along with methionine, threonine, and isoleucine). All of these pathways share the upper segments, which include the four steps required for the conversion of L-aspartate into tetrahydrodipicolinate. They also share the last step, which is the conversion of the intermediate meso-diaminopimelate (D,L-DAP, or meso-DAP) into lysine. However, these pathways differ in the routes leading from tetrahydrodipicolinate to meso-diaminopimelate. The four variations include: (I) the succinylase variant, which involves succinylated intermediates, where tetrahydrodipicolinate is converted into meso-diaminopimelate in four enzymatic steps; (II) the acetylase variant, which involves acetylated intermediates, where tetrahydrodipicolinate is converted into meso-diaminopimelate in four enzymatic steps; (III) the dehydrogenase variant, in which tetrahydrodipicolinate is converted into meso-diaminopimelate in a single enzymatic step; and (IV) the diaminopimelate-aminotransferase variant, in which tetrahydrodipicolinate is converted into meso-diaminopimelate in two steps. In addition to lysine, the pathways in this group also produce meso-DAP, which is an important metabolite on its own.
2-(4-Methyl-5-thiazolyl)ethyl formate
2-(4-Methyl-5-thiazolyl)ethyl formate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
6-Diazo-5-oxo-L-norleucine
6-Diazo-5-oxo-L-nor-Leucine (L-6-Diazo-5-oxonorleucine; DON) is a glutamine antagonist that irreversibly inhibits the catabolic effect of glutamine. 6-Diazo-5-oxo-L-nor-Leucine shows good anticancer activity (especially in pancreatic cancer) and reduces the self-renewal potential and metastatic capacity of tumour cells. 6-Diazo-5-oxo-L-nor-Leucine also possesses antibacterial and antiviral activity[1][2][3].
4-(2-Aminoethyl)-5-fluoro-1,2-benzenediol
C8H10FNO2 (171.06955320000003)
1-naphthoate
1-naphthoate, also known as 1-naphthoic acid, is a member of the class of compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 1-naphthoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 1-naphthoate can be found in a number of food items such as coconut, mountain yam, broad bean, and kombu, which makes 1-naphthoate a potential biomarker for the consumption of these food products.
O-TOLUENESULFONAMIDE
CONFIDENCE standard compound; INTERNAL_ID 899; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4231; ORIGINAL_PRECURSOR_SCAN_NO 4229 CONFIDENCE standard compound; INTERNAL_ID 899; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4232; ORIGINAL_PRECURSOR_SCAN_NO 4229 CONFIDENCE standard compound; INTERNAL_ID 899; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4251; ORIGINAL_PRECURSOR_SCAN_NO 4248 CONFIDENCE standard compound; INTERNAL_ID 899; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4236; ORIGINAL_PRECURSOR_SCAN_NO 4233 CONFIDENCE standard compound; INTERNAL_ID 899; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4321; ORIGINAL_PRECURSOR_SCAN_NO 4320 CONFIDENCE standard compound; INTERNAL_ID 899; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4233; ORIGINAL_PRECURSOR_SCAN_NO 4231 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3605
(R)-3-(1,2-dihydroxyethyl)-4-methyl-1H-pyrrole-2,5-dione|heliolactam
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl formate
Me ester-5-Hydroxy-4-methoxymethyl-1H-pyrrole-3-carboxylic acid
5-Hydroxy-4-methoxy-1H-pyrrole-3-carboxylic acid methyl ester
metronidazole
A member of the class of imidazoles substituted at C-1, -2 and -5 with 2-hydroxyethyl, nitro and methyl groups respectively. It has activity against anaerobic bacteria and protozoa, and has a radiosensitising effect on hypoxic tumour cells. It may be given by mouth in tablets, or as the benzoate in an oral suspension. The hydrochloride salt can be used in intravenous infusions. Metronidazole is a prodrug and is selective for anaerobic bacteria due to their ability to intracellularly reduce the nitro group of metronidazole to give nitroso-containing intermediates. These can covalently bind to DNA, disrupting its helical structure, inducing DNA strand breaks and inhibiting bacterial nucleic acid synthesis, ultimately resulting in bacterial cell death. G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids > G01AF - Imidazole derivatives P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01A - Agents against amoebiasis and other protozoal diseases > P01AB - Nitroimidazole derivatives A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations > A01AB - Antiinfectives and antiseptics for local oral treatment J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01X - Other antibacterials > J01XD - Imidazole derivatives D - Dermatologicals > D06 - Antibiotics and chemotherapeutics for dermatological use > D06B - Chemotherapeutics for topical use D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C784 - Protein Synthesis Inhibitor KEIO_ID M033 CONFIDENCE standard compound; EAWAG_UCHEM_ID 197 Metronidazole is an orally active nitroimidazole antibiotic. Metronidazole can cross blood brain barrier. Metronidazole can be used for the research of anaerobic infections[1][2][3][4].
Adenine hydrochloride
Adenine hydrochloride (6-Aminopurine hydrochloride), a purine, is one of the four nucleobases in the nucleic acid of DNA. Adenine hydrochloride acts as a chemical component of DNA and RNA. Adenine hydrochloride also plays an important role in biochemistry involved in cellular respiration, the form of both ATP and the cofactors (NAD and FAD), and protein synthesis[1][2][3]. Adenine hydrochloride (6-Aminopurine hydrochloride), a purine, is one of the four nucleobases in the nucleic acid of DNA. Adenine hydrochloride acts as a chemical component of DNA and RNA. Adenine hydrochloride also plays an important role in biochemistry involved in cellular respiration, the form of both ATP and the cofactors (NAD and FAD), and protein synthesis[1][2][3]. Adenine hydrochloride (6-Aminopurine hydrochloride), a purine, is one of the four nucleobases in the nucleic acid of DNA. Adenine hydrochloride acts as a chemical component of DNA and RNA. Adenine hydrochloride also plays an important role in biochemistry involved in cellular respiration, the form of both ATP and the cofactors (NAD and FAD), and protein synthesis[1][2][3].
4-(3-chloro-2-methylprop-1-enyl)-2-methyl-1,3-oxazole
Pyrido[3,2-e]pyrrolo[1,2-a]pyrazine, 5,6-dihydro- (9CI)
3-Dimethylamino-2-methylpropyl chloride hydrochloride
(5Z)-1-ethyl-5-methoxyiminoimidazolidine-2,4-dione
2,4(1H,3H)-Pyrimidinedione,5-[(2-hydroxyethyl)amino]-
4-Methyl-5-oxo-4,5-dihydro-isoxazole-3-carboxylic acid ethyl ester
Ethanone, 2-chloro-1-(2,5-dimethyl-1H-pyrrol-3-yl)- (9CI)
4-CYCLOPROPYLAMINOMETHYL-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
2,2-Difluorocyclohexanamine hydrochloride (1:1)
C6H12ClF2N (171.06262859999998)
1H-1,2,4-Triazole-3-carboxylic acid, 1-acetyl-2,5-dihydro-5-oxo- (9CI)
5-(Aminomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
1H-Benzimidazole-5-carbonitrile,1,2-dimethyl-(9CI)
(1,3-DIOXO-3,4-DIHYDROISOQUINOLIN-2(1H)-YL)ACETICACID
4,4-Difluorocyclohexanamine Hydrochloride
C6H12ClF2N (171.06262859999998)
(1ALPHA,2BETA,5ALPHA)-5-(ISOPROPYL)-2-METHYLCYCLOHEXAN-1-OL
5-Amino-1-(2-hydroxyethyl)-1H-pyrazole-4-carboxylic acid
4-Amino-N-(2-aminoethyl)-1,2,5-oxadiazole-3-carboxamide
1-[5-(methylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
Methyl 4-methoxy-5-methyl-1,3-oxazole-2-carboxylate
5,6,7,8-tetrahydro-5-oxonaphthalene-1-carbonitrile
Pyrido[2,3-e]pyrrolo[1,2-a]pyrazine, 4,5-dihydro- (9CI)
5,6,7,8-Tetrahydropyrido[4,3-d]pyrimidine hydrochloride
1H-Benzimidazole-2-acetonitrile,alpha-methyl-(9CI)
1-BENZYLAMINO-CYCLOHEXANECARBOXYLICACIDHYDROCHLORIDE
6-OXO-5,6,7,8-TETRAHYDRO-NAPHTHALENE-2-CARBONITRILE
L-DON
A non-proteinogenic L-alpha-amino acid that is L-norleucine which is substituted at position 5 by an oxo group and at position 6 by a diazo group. It is as inhibitor of various glutamine-utilising enzymes. C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite C471 - Enzyme Inhibitor > C2133 - Cytidine Triphosphate Synthetase Inhibitor D009676 - Noxae > D000963 - Antimetabolites D000970 - Antineoplastic Agents 6-Diazo-5-oxo-L-nor-Leucine (L-6-Diazo-5-oxonorleucine; DON) is a glutamine antagonist that irreversibly inhibits the catabolic effect of glutamine. 6-Diazo-5-oxo-L-nor-Leucine shows good anticancer activity (especially in pancreatic cancer) and reduces the self-renewal potential and metastatic capacity of tumour cells. 6-Diazo-5-oxo-L-nor-Leucine also possesses antibacterial and antiviral activity[1][2][3].
4-(DIFLUOROMETHYL)PIPERIDINE HYDROCHLORIDE
C6H12ClF2N (171.06262859999998)
2-(chloromethyl)-3,5-dimethyl-1-oxidopyridin-1-ium
N-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide
ethyl 5-(aminomethyl)-1,2,4-oxadiazole-3-carboxylate
2-Amino-1,3-propanediol-3-phosphate
C3H10NO5P (171.02965799999998)
(4S,5R)-5-azaniumyl-4-hydroxy-3-oxocyclohex-1-ene-1-carboxylate
(2E,4E)-2,4-dihydroxy-5-methyl-6-oxohexa-2,4-dienoate
(2Z,4E)-4-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate
(Z)-2-((N-methylformamido)methylene)-5-hydroxybutanolactone
[(2S)-2-amino-3-hydroxypropyl] dihydrogen phosphate
C3H10NO5P (171.02965799999998)
(S)-2,3,4,5-tetrahydrodipicolinic acid
The (2S)-stereoisomer of 2,3,4,5-tetrahydrodipicolinic acid.
3-dehydroshikimate
A monocarboxylic acid anion that is the conjugate base of 3-dehydroshikimic acid, arising from deprotonation of the carboxy group.
5-amino-5-deoxy-3-dehydroshikimic acid zwitterion
An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-amino-5-deoxy-3-dehydroshikimic acid; major species at pH 7.3.
Hydantoin-5-propionate
A monocarboxylic acid anion that is the conjugate base of hydantoin-5-propionic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate
A hydroxy monocarboxylic acid anion that is the conjugate base of 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
4-Toluenesulfonamide
C274 - Antineoplastic Agent > C129839 - Apoptotic Pathway-targeting Antineoplastic Agent COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
2,3,4,5-tetrahydrodipicolinic acid
An amino dicarboxylic acid consisting of 2,3,4,5-tetrahydrodipyridine having two carboxy groups at the 2- and 6-positions.
cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate
A hydroxy monocarboxylic acid anion that is the conjugate base of cis,cis-2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
trans,trans-2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate
A hydroxy monocarboxylic acid anion that is the conjugate base of trans,trans-2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
5-amino-5-deoxy-3-dehydroshikimic acid
A gamma-amino acid that is shikimic acid in which the 3- and 5-hydroxy group are replaced by oxo and amino groups respectively.
3-hydroxy-4-methoxy-1-methyl-5h-pyridine-2,6-dione
(1r,5s,6r)-4-amino-5-hydroxy-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
4-amino-5-hydroxy-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
4-(2-amino-1-hydroxyethyl)-2-fluorophenol
C8H10FNO2 (171.06955320000003)