Exact Mass: 165.9837
Exact Mass Matches: 165.9837
Found 382 metabolites which its exact mass value is equals to given mass value 165.9837,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
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
Terephthalic acid
Terephthalic acid is a benzenedicarboxylic acid carrying carboxy groups at positions 1 and 4. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and isophthalic acids. It is a conjugate acid of a terephthalate(1-). Terephthalic acid is one isomer of the three phthalic acids. It finds important use as a commodity chemical, principally as a starting compound for the manufacture of polyester (specifically PET), used in clothing and to make plastic bottles. It is also known as 1,4-benzenedicarboxylic acid, and it has the chemical formula C6H4(COOH)2. Terephthalic acid is one isomer of the three phthalic acids. It finds important use as a commodity chemical, principally as a starting compound for the manufacture of polyester (specifically PET), used in clothing and to make plastic bottles. It is also known as 1,4-benzenedicarboxylic acid, and it has the chemical formula C6H4(COOH)2. -- Wikipedia [HMDB] CONFIDENCE standard compound; INTERNAL_ID 889; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3335; ORIGINAL_PRECURSOR_SCAN_NO 3333 CONFIDENCE standard compound; INTERNAL_ID 889; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3324; ORIGINAL_PRECURSOR_SCAN_NO 3322 CONFIDENCE standard compound; INTERNAL_ID 889; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3316; ORIGINAL_PRECURSOR_SCAN_NO 3314 CONFIDENCE standard compound; INTERNAL_ID 889; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3300; ORIGINAL_PRECURSOR_SCAN_NO 3298 CONFIDENCE standard compound; INTERNAL_ID 889; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3319; ORIGINAL_PRECURSOR_SCAN_NO 3316 D000975 - Antioxidants > D016166 - Free Radical Scavengers D020011 - Protective Agents > D000975 - Antioxidants KEIO_ID T100 Terephthalic acid is one isomer of the three phthalic, a precursor to the polyester PET, used to make clothing and plastic bottles. Terephthalic acid is one isomer of the three phthalic, a precursor to the polyester PET, used to make clothing and plastic bottles.
Phthalic acid
Phthalic acid is an aromatic dicarboxylic acid, with formula C6H4(COOH)2. Phthalic acid is used mainly in the form of the anhydride to produce other chemicals such as dyes, perfumes, saccharin, phthalates and many other useful products. Phthalic acid, when found in tissues or biofluids arises from exposure to these phthalate products. Phthalate is an environmental chemical of heightened public concern because reports of its potential risk to male reproductive health (PMID 16804814), being significantly associated with reduced sperm concentration to pesticide concentration in mens urine (PMID 16804812). Within the reproductive tract, the male is exquisitely vulnerable to the effects of anti-androgens during development due the reliance on the synthesis and action of androgens for the masculinization of the male reproductive tract. The ability of phthalates to suppress androgen synthesis during development and to induce testicular dysgenesis together with cryptorchidism and hypospadias has raised considerable concern. (PMID 15016950) [HMDB]. Phthalic acid is an aromatic dicarboxylic acid, with formula C6H4(COOH)2. Phthalic acid is used mainly in the form of the anhydride to produce other chemicals such as dyes, perfumes, saccharin, phthalates and many other useful products. Phthalic acid, when found in tissues or biofluids arises from exposure to these phthalate products. Phthalate is an environmental chemical of heightened public concern because reports of its potential risk to male reproductive health (PMID 16804814), being significantly associated with reduced sperm concentration to pesticide concentration in mens urine (PMID 16804812). Within the reproductive tract, the male is exquisitely vulnerable to the effects of anti-androgens during development due the reliance on the synthesis and action of androgens for the masculinization of the male reproductive tract. The ability of phthalates to suppress androgen synthesis during development and to induce testicular dysgenesis together with cryptorchidism and hypospadias has raised considerable concern. (PMID 15016950). CONFIDENCE standard compound; INTERNAL_ID 1055; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3319; ORIGINAL_PRECURSOR_SCAN_NO 3316 CONFIDENCE standard compound; INTERNAL_ID 1055; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3316; ORIGINAL_PRECURSOR_SCAN_NO 3314 CONFIDENCE standard compound; INTERNAL_ID 1055; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3335; ORIGINAL_PRECURSOR_SCAN_NO 3333 CONFIDENCE standard compound; INTERNAL_ID 1055; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3324; ORIGINAL_PRECURSOR_SCAN_NO 3322 CONFIDENCE standard compound; INTERNAL_ID 1055; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3300; ORIGINAL_PRECURSOR_SCAN_NO 3298 KEIO_ID P080
3-Formylsalicylic Acid
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
ISOPHTHALIC ACID
CONFIDENCE standard compound; INTERNAL_ID 843; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3319; ORIGINAL_PRECURSOR_SCAN_NO 3316 CONFIDENCE standard compound; INTERNAL_ID 843; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3324; ORIGINAL_PRECURSOR_SCAN_NO 3322 CONFIDENCE standard compound; INTERNAL_ID 843; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3300; ORIGINAL_PRECURSOR_SCAN_NO 3298 CONFIDENCE standard compound; INTERNAL_ID 843; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3316; ORIGINAL_PRECURSOR_SCAN_NO 3314 CONFIDENCE standard compound; INTERNAL_ID 843; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3335; ORIGINAL_PRECURSOR_SCAN_NO 3333
3,4-Methylenedioxybenzoic acid
Piperonylic acid is a member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a carboxy group at position 5. It is a natural product isolated from several plant species. It is a selective mechanism-based inactivator of the trans-cinnamate 4-hydroxylase enzyme and exhibits antifungal and skin wound healing properties. It has a role as a plant metabolite, an EC 1.14.14.91 ( trans-cinnamate 4-monooxygenase) inhibitor, a vulnerary and an antifungal agent. It is a member of benzodioxoles, a monocarboxylic acid and an aromatic carboxylic acid. It is a conjugate acid of a piperonylate. Piperonylic acid is a natural product found in Nectandra amazonum, Pongamia pinnata var. pinnata, and other organisms with data available. A member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a carboxy group at position 5. It is a natural product isolated from several plant species. It is a selective mechanism-based inactivator of the trans-cinnamate 4-hydroxylase enzyme and exhibits antifungal and skin wound healing properties. 3,4-Methylenedioxybenzoic acid is found in herbs and spices. 3,4-Methylenedioxybenzoic acid is isolated from Piper longum (long pepper COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Piperonylic acid is a natural molecule bearing a methylenedioxy function that closely mimics the structure of trans-cinnamic acid. Piperonylic Acid is a selective, mechanism-based inactivator of the trans-cinnamate 4-Hydroxylase[1]. Piperonylic acid is a natural molecule bearing a methylenedioxy function that closely mimics the structure of trans-cinnamic acid. Piperonylic Acid is a selective, mechanism-based inactivator of the trans-cinnamate 4-Hydroxylase[1].
Asparagusic acid syn-S-oxide
Asparagusic acid syn-S-oxide is found in asparagus. Asparagusic acid syn-S-oxide is isolated from asparagus (Asparagus officinalis Isolated from asparagus (Asparagus officinalis). Asparagusic acid syn-S-oxide is found in asparagus and green vegetables.
Benzoquinoneacetic acid
Benzoquinoneacetic acid (BQA) is an oxidized form of homogentisic acid. The oxidation of homogentisic acid to BQA is catalyzed by the enzyme polyphenol oxidase. BQA is secreted in high quantities in the urine of patients suffering from cyanosis caused by vitamin C deficiency (Ella H. Fishberg, J. Biol. Chem., Jan 1948; 172: 155 - 163). Cyanosis is the bluish colouration of the skin due to the presence of deoxygenated hemoglobin in blood vessels near the skin surface. When present in sufficiently high levels, BQA can function as an osteotoxin and a renal toxin. An osteotoxin is a substance that causes damage to bones and/or joints. A renal toxin causes damage to the kidneys. Chronically high levels of BQA are associated with alkaptonuria (OMIM: 203500), an inborn error of metabolism. Alkaptonuria is a rare inherited genetic disorder in which the body cannot process the amino acids phenylalanine and tyrosine. It is caused by a mutation in the enzyme homogentisate 1,2-dioxygenase (EC 1.13.11.5), which leads to an accumulation of both homogentisic acid and BQA in the blood and tissues. When excreted in the urine, these compounds give it an unusually dark color. The accumulating BQA causes damage to cartilage (ochronosis, leading to osteoarthritis) and heart valves as well as precipitating as kidney stones and stones in other organs. More specifically, BQA can form polymers that resemble the dark skin pigment melanin. These are deposited in collagen, especially in tissues such as cartilage. This process is called ochronosis (as the tissue looks ochre); ochronotic tissue is stiffened and unusually brittle, impairing its normal function and causing damage. Benzoquinoneacetic acid is an oxidized phase of the oxidation-reduction system homogentisic-benzoquinoneacetic acid. This compound is secreted in large quantities in the urine of patients suffering from cyanosis. Cyanosis is the bluish coloration of the skin due to the presence of deoxygenated hemoglobin in blood vessels near the skin surface. (Ella H. Fishberg, J. Biol. Chem., Jan 1948; 172: 155 - 163; Wikipedia) [HMDB]
5-Formylsalicylic acid
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
phthalic acid
A benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; XNGIFLGASWRNHJ-UHFFFAOYSA-N_STSL_0220_ortho-Phthalic acid_8000fmol_190326_S2_LC02MS02_098; 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.
Terephthalic acid
D000975 - Antioxidants > D016166 - Free Radical Scavengers D020011 - Protective Agents > D000975 - Antioxidants Terephthalic acid is one isomer of the three phthalic, a precursor to the polyester PET, used to make clothing and plastic bottles. Terephthalic acid is one isomer of the three phthalic, a precursor to the polyester PET, used to make clothing and plastic bottles.
Piperonylic acid
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Piperonylic acid is a natural molecule bearing a methylenedioxy function that closely mimics the structure of trans-cinnamic acid. Piperonylic Acid is a selective, mechanism-based inactivator of the trans-cinnamate 4-Hydroxylase[1]. Piperonylic acid is a natural molecule bearing a methylenedioxy function that closely mimics the structure of trans-cinnamic acid. Piperonylic Acid is a selective, mechanism-based inactivator of the trans-cinnamate 4-Hydroxylase[1].
5-(Chloromethyl)-1-methyl-1H-pyrazole hydrochloride (1:1)
5,6-dihydro-4-oxo-4H-1,3-thiazin-2-amine monohydrochloride
1H-PYRAZOLE, 4-(2-CHLOROETHYL)-, MONOHYDROCHLORIDE
5-(Chloromethyl)-4-methyl-1H-imidazole hydrochloride
4-(Chloromethyl)-1-methyl-1H-pyrazole hydrochloride
5-CHLORO-6,6A-DIHYDRO-1AH-1-OXA-CYCLOPROPA[A]INDENE
3-CHLORO-6,6A-DIHYDRO-1AH-1-OXA-CYCLOPROPA[A]INDENE
1H-Imidazole-4-carbonyl chloride, 2,5-difluoro- (9CI)
1-(4-(TRIFLUOROMETHOXY)PHENOXY)-4-(METHYLSULFONYL)BENZENE
exo-3,6-Epoxy-1,2,3,6-tetrahydrophthalic anhydride
2-(Chloromethyl)-1-methyl-1H-imidazole hydrochloride
3,6-oxo-1,2,3,6-tetrahydrophthalic anhydride
4,10-Dioxatri cyclo[5.2. 1.02.6]dec-8-ene-3,5-dione is a purine nucleoside analog. Purine nucleoside analogs have broad antitumor activity targeting indolent lymphoid malignancies. Anticancer mechanisms in this process rely on inhibition of DNA synthesis, induction of apoptosis, etc[1].
4H-Pyrazolo[3,4-d]pyrimidine-4-thione,1,5-dihydro-6-methyl-
FR-1276
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Piperonylic acid is a natural molecule bearing a methylenedioxy function that closely mimics the structure of trans-cinnamic acid. Piperonylic Acid is a selective, mechanism-based inactivator of the trans-cinnamate 4-Hydroxylase[1]. Piperonylic acid is a natural molecule bearing a methylenedioxy function that closely mimics the structure of trans-cinnamic acid. Piperonylic Acid is a selective, mechanism-based inactivator of the trans-cinnamate 4-Hydroxylase[1].
2-Oxo-3-sulfonatopropanoate
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
2-Carboxypyridine-3-carboxylate
A quinolinate(1-) that is the tautomer of 3-carboxypyridine-2-carboxylate.
Hydrogen pyridine-2,3-dicarboxylate
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
5-Chloro-4-hydroxy-2-oxopentanoic acid
A monocarboxylic acid that is the 5-chloro derivative of 4-hydroxy-2-oxopentanoic acid.
3-carboxypyridine-2-carboxylate
A quinolinate(1-) that is the tautomer of 2-carboxypyridine-3-carboxylate.
quinolinate(1-)
A carboxypyridinecarboxylate that is the conjugate base of quinolinic acid.
2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide
3-sulfonatopyruvate(2-)
An organosulfonate oxoanion and 2-oxo monocarboxylic acid anion that is obtained from 3-sulfopyruvic acid by deprotonation of the carboxylic acid and sulfonic acid groups; major species at pH 7.3.
dipicolinate(1-)
A carboxypyridinecarboxylate that is the conjugate base of dipicolinic acid.
acetyltaurine(1-)
An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid group of acetyltaurine.
1,2-dithiolane-4-carboxylic acid,9ci; 1-oxide (syn-)
{"Ingredient_id": "HBIN000839","Ingredient_name": "1,2-dithiolane-4-carboxylic acid,9ci; 1-oxide (syn-)","Alias": "NA","Ingredient_formula": "C4H6O3S2","Ingredient_Smile": "NA","Ingredient_weight": "0","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "9579","PubChem_id": "NA","DrugBank_id": "NA"}
1,4-nitrobenzoate
{"Ingredient_id": "HBIN001535","Ingredient_name": "1,4-nitrobenzoate","Alias": "NA","Ingredient_formula": "C7H4NO4-","Ingredient_Smile": "C1=CC(=CC=C1C(=O)[O-])[N+](=O)[O-]","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "41699","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
3,5-dimethyl-1,2,4-trithiane
{"Ingredient_id": "HBIN007659","Ingredient_name": "3,5-dimethyl-1,2,4-trithiane","Alias": "NA","Ingredient_formula": "C5H10S3","Ingredient_Smile": "CC1CSSC(S1)C","Ingredient_weight": "166.3 g/mol","OB_score": "15.32745324","CAS_id": "NA","SymMap_id": "SMIT09015","TCMID_id": "NA","TCMSP_id": "MOL007613","TCM_ID_id": "NA","PubChem_id": "6428901","DrugBank_id": "NA"}
