Exact Mass: 262.045367
Exact Mass Matches: 262.045367
Found 500 metabolites which its exact mass value is equals to given mass value 262.045367,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Maclurin
Maclurin is a member of benzophenones. Maclurin is a natural product found in Garcinia multiflora, Garcinia assugu, and other organisms with data available. Maclurin is found in fruits. Extract from heartwood of Garcinia mangostana (mangosteen). Also from Morus alba (white mulberry D007155 - Immunologic Factors > D000373 - Agglutinins > D037121 - Plant Lectins D007155 - Immunologic Factors > D000373 - Agglutinins > D037102 - Lectins Macurin is a xanthone that can be isolated from Garcinia lancilimba[1]. Macurin is a xanthone that can be isolated from Garcinia lancilimba[1].
Mannitol 1-phosphate
Mannitol-1-phosphate is a sugar alcohol. Mannitol-1-phosphate dehydrogenase, (EC 1.1.1.17) reduces fructose 6-phosphate into mannitol 1-phosphate, in the mannitol cycle of organisms such as Lactobacillus plantarum, a lactic acid bacterium found in many fermented food products and in the gastrointestinal tract of mammals. Mannitol-1-phosphate is also produced in many organisms that have a range of biological interactions with humans: parasitic, mutualism, or commensalism (Examples. A. niger; A. parasiticus; B. subtilis; C. difficile; E. faecalis; E. coli; K. pneumoniae; L. salivarius; M. hyopneumoniae; M. mycoides; M. pneumoniae; P. multocida; S. typhi; S. typhimurium; S. aureus; S. pneumoniae; V. cholerae; V. parahaemolyticus; Y. pestis). [HMDB] Mannitol 1-phosphate is a sugar alcohol. Mannitol 1-phosphate dehydrogenase (EC 1.1.1.17) reduces fructose 6-phosphate into mannitol 1-phosphate in the gastrointestinal tract of mammals and the mannitol cycle of organisms such as Lactobacillus plantarum, a lactic acid bacterium found in many fermented food products. Mannitol 1-phosphate is also produced in many organisms that have a range of biological interactions with humans (e.g. A. niger, A. parasiticus, B. subtilis, C. difficile, E. faecalis, E. coli, K. pneumoniae, L. salivarius, M. hyopneumoniae, M. mycoides, M. pneumoniae, P. multocida, S. typhi, S. typhimurium, S. aureus, S. pneumoniae, V. cholerae, V. parahaemolyticus, Y. pestis). KEIO_ID M011
Demeton-S-methylsulphon
CONFIDENCE standard compound; INTERNAL_ID 1271; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5769; ORIGINAL_PRECURSOR_SCAN_NO 5764 CONFIDENCE standard compound; INTERNAL_ID 1271; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5777; ORIGINAL_PRECURSOR_SCAN_NO 5772 CONFIDENCE standard compound; INTERNAL_ID 1271; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5742; ORIGINAL_PRECURSOR_SCAN_NO 5740 CONFIDENCE standard compound; INTERNAL_ID 1271; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5758; ORIGINAL_PRECURSOR_SCAN_NO 5755 CONFIDENCE standard compound; INTERNAL_ID 1271; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5786; ORIGINAL_PRECURSOR_SCAN_NO 5784 CONFIDENCE standard compound; INTERNAL_ID 1271; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5755; ORIGINAL_PRECURSOR_SCAN_NO 5752
5-Fluorouridine
5-Fluorouridine is a metabolite of fluorouracil. Fluorouracil (5-FU or f5U) (sold under the brand names Adrucil, Carac, Efudix, Efudex and Fluoroplex) is a drug that is a pyrimidine analog which is used in the treatment of cancer. It is a suicide inhibitor and works through irreversible inhibition of thymidylate synthase. It belongs to the family of drugs called antimetabolites. It is typically administered with leucovorin. (Wikipedia) 5-Fluorouridine, a metabolite of 5-fluorouracil (HY-90006), is a potent ribozyme self-cleavage inhibitor. 5-Fluorouridine incorporates into both total and poly A RNA and has antiproliferative activity. 5-Fluorouridine induces apoptosis[1][2][3].
Cinoxacin
Cinoxacin is only found in individuals that have used or taken this drug. It is a synthetic antimicrobial related to oxolinic acid and nalidixic acid and used in urinary tract infections. [PubChem]Evidence exists that cinoxacin binds strongly, but reversibly, to DNA, interfering with synthesis of RNA and, consequently, with protein synthesis. It appears to also inhibit DNA gyrase. This enzyme is necessary for proper replicated DNA separation. By inhibiting this enzyme, DNA replication and cell division is inhibited. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D000890 - Anti-Infective Agents D004791 - Enzyme Inhibitors
2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-2,4-dienoate
Sorbitol-6-phosphate
Sorbitol 6-phosphate (Sor6P) is an intermediate in sorbitol biosynthesis. It is a competitive inhibitor for both cytosolic and chloroplastic PGIs with a K(i) of 61 and 40muM, respectively. PMID: 18242768 [HMDB] Sorbitol 6-phosphate (Sor6P) is an intermediate in sorbitol biosynthesis. It is a competitive inhibitor for both cytosolic and chloroplastic PGIs with a K(i) of 61 and 40muM, respectively. PMID: 18242768.
Bentazone-sodium
D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
Alditol 6-phosphate
Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID S049; [MS2] KO009248 KEIO_ID S049
Carbadox
Carbadox is found in animal foods. Animal growth promoter especially for pigs. Banned in the EU. Carbadox is a permitted in USA subject to a 45-day withdrawal period (2001) Carbadox is a drug that combats parasite infection. In early 2004 it was banned by the Canadian government as a livestock feed additive and for human consumption. The European Union also forbids the use of Carbadox at any level. It is approved in the United States for use in swine for up to 42 days before slaughter Animal growth promoter especies for pigs. Banned in the EU. Permitted in USA subject to a 45-day withdrawal period (2001) [DFC] D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens D000890 - Anti-Infective Agents
Aspartyl-Glutamate
Aspartyl-Glutamate is a dipeptide composed of aspartate and glutamate. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.
L-beta-aspartyl-L-glutamic acid
L-beta-aspartyl-l-glutamic acid is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha Amino Acids and Derivatives. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom. It is found in urine (PMID: 3782411). A dipeptide found in urine (PMID: 3782411). This is a proteolytic breakdown product of larger proteins. [HMDB]
9-HYDROXY-8-(2-HYDROXYPROPAN-2-YL)-2H,8H,9H-FURO[2,3-H]CHROMEN-2-ONE
6-(2-hydroxy-3-oxobutyl)-7-methoxy-2H-chromen-2-one
gamma-Glutamylaspartic acid
gamma-Glutamylaspartic acid is a dipeptide composed of gamma-glutamate and aspartic acid, and is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. gamma-Glutamylaspartic acid is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. gamma-Glutamylaspartic acid is found in pulses. It is a constituent of the seeds of Vigna radiata (mung bean) and Vicia faba.
(S)-Rutaretin
(S)-Rutaretin is found in green vegetables. (S)-Rutaretin is isolated from seeds of Apium graveolens and Ruta graveolens (rue
Celereoin
Constituent of Apium graveolens. Celereoin is found in wild celery and green vegetables. Celereoin is found in green vegetables. Celereoin is a constituent of Apium graveolens.
Dorsteniol
Dorsteniol is found in green vegetables. Dorsteniol is a constituent of Apium graveolens. Constituent of Apium graveolens. Dorsteniol is found in green vegetables.
3-hydroxy-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
Dehydro-4-methoxycyclobrassinin
Dehydro-4-methoxycyclobrassinin is found in brassicas. Dehydro-4-methoxycyclobrassinin is isolated from roots of the turnip Brassica campestris ssp. rapa (Cruciferae) inoculated with Pseudomonas cichorii. Isolated from roots of the turnip Brassica campestris sspecies rapa (Cruciferae) inoculated with Pseudomonas cichorii. Dehydro-4-methoxycyclobrassinin is found in brassicas and root vegetables.
Glutamylaspartic acid
Glutamylaspartic acid is a dipeptide composed of glutamate and aspartic acid, and is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Glutamylaspartic acid is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. Glutamylaspartic acid is found in pulses and soybean.
6-(1-hydroxy-3-oxobutyl)-7-methoxy-2H-chromen-2-one
Homovanillic acid sulfate
Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite. It is used as a reagent to detect oxidative enzymes and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma (Wikipedia). Homovanillic acid sulfate is an endogenous phenolic acid metabolite detected after the consumption of whole grain. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain.
Thienodihydropyridinium
C14H13ClNS (262.04571880000003)
Thienodihydropyridinium is only found in individuals that have used or taken Ticlopidine. Thienodihydropyridinium is a metabolite of Ticlopidine. Thienodihydropyridinium belongs to the family of Thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring.
2-Hydroxy-4-methoxyacetophenone 5-sulfate
2-Hydroxy-4-methoxyacetophenone 5-sulfate is a polyphenol metabolite detected in biological fluids (PMID: 20428313).
Dihydrocaffeic acid 3-sulfate
Dihydrocaffeic acid 3-sulfate is a polyphenol metabolite detected in biological fluids (PMID: 20428313).
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate is the conjugate of 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid and sulphate. (3-Hydroxyphenyl)hydracrylate (HPHPA) is an organic acid detected in human urine. It is thought that the presence of this acid is from nutritional sources (i.e. dietary phenylalanine). However, there has been a considerable degree of ambiguity in the origin and/or significance of this compound (PMID:11978597). Recently it has been reported that HPHPA is actually an abnormal phenylalanine metabolite arising from bacterial metabolism in the gastrointestinal tract. Specifically HPHPA appears to arise from the action of the anaerobic bacteria Clostrida sp. (PMID:20423563). Elevated levels of HPHPA have been reported in the urine of children with autism as well as in adult patients with schizophrenia. It has been proposed that HPHPA may be a bacterial metabolite of m-tyrosine, a tyrosine analog that causes symptoms of autism in experimental animals.
N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine
N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine belongs to the family of 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).
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate is a metabolite found in urine of individuals that have consumed whole grains. It is a particularly strong biomarker for whole grain rye bread consumption (PMID: 23307617).
N-Acetyl-serylaspartic acid
N-Acetyl-serylaspartic acid, also known as N-acetyl-serylaspartate, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. N-Acetyl-serylaspartic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
sorbitol 3-phosphate
sorbitol 3-phosphate, also known as 3-O-phosphono-D-Glucitol, is classified as a member of the Monoalkyl phosphates. Monoalkyl phosphates are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. sorbitol 3-phosphate is considered to be soluble (in water) and acidic
Indigo
Indigo (indigo dye or indigotin) is an organic compound with a distinctive blue color. It is an oxindole dimer consisting of two fused oxindole rings. Indoles are compounds which consist of a pyrrole ring fused to benzene to form 2,3-benzopyrrole. Indigo is found in both plants and animals and has been detected in human urine and human tissues (PMID: 11076521; PMID: 8667928). The natural precursor to indigo is indican, a colorless, water-soluble derivative of the amino acid tryptophan. Indican readily hydrolyzes to release β-D-glucose and indoxyl. Oxidation of indoxyl by CYP450 enzymes in the liver or kidneys can convert indoxyl to indigo (PMID: 11076521). Likewise, exposure to air can convert indoxyl to indigo. In addition to the mammalian production of minute amounts of indigo, this chemical can also be recovered in far larger amounts from plants. Historically, indigo has been extracted from the leaves of certain plants of the Indigofera genus, in particular Indigofera tinctoria. Indigofera plants were commonly grown and used throughout the world for the production of indigo dyestuff. This was economically important due to the previous rarity of some blue dyestuffs historically. India was the primary supplier of indigo to Europe as early as the Greco-Roman era. The association of India with indigo is reflected in the Greek word for the dye, indikón. The Romans latinized the term to indicum, which passed into Italian dialect and eventually into English as the word indigo. Most indigo dye produced today is synthetic, constituting several thousand tons each year. It is most commonly associated with the production of denim cloth and blue jeans.
Indirubin
Indirubin or indigo red is an organic compound with a distinctive deep red/orange color. It is an oxindole dimer consisting of two fused oxindole rings. Indoles are compounds which consist of a pyrrole ring fused to benzene to form 2,3-benzopyrrole. Indirubin is found in both plants and animals and has been detected in human urine and human tissues (PMID: 11076521; PMID: 8667928). The precursor to indirubin is indican, a colorless, water-soluble derivative of the amino acid tryptophan which is converted to indole via microbial metabolism. Indican readily hydrolyzes to release β-D-glucose and indoxyl. Oxidation of indoxyl by CYP450 enzymes in the liver or kidneys can convert indoxyl to indirubin (PMID: 11076521). Likewise, exposure to air can convert indoxyl to indirubin. In addition to the mammalian production of minute amounts of indirubin, this chemical can also be recovered in far larger amounts from plants. Historically, indirubin has been extracted from the leaves of certain plants of the Indigofera genus, in particular Indigofera tinctoria. Indigofera plants were commonly grown and used throughout the world for the production of dyes. Indirubin is a chemical constituent of indigo naturalis (also known as qing dai), which has been used for hundreds of years in traditional Chinese medicine. It is produced by collecting the waste products from the bacterial degradation of specific forms of vegetation. Indirubin has shown anti-inflammatory and anti-angiogenesis properties in vitro (PMID: 21207415). It has also been studied for potential use in the treatment of ulcerative colitis (PMID: 23674882). D000970 - Antineoplastic Agents D004396 - Coloring Agents Indirubin (Couroupitine B) is a bis-indole alkaloid and has emarkable anticancer activity against chronic myelocytic leukemia[1][2]. Indirubin (Couroupitine B) is a bis-indole alkaloid and has emarkable anticancer activity against chronic myelocytic leukemia[1][2].
(2R,3R,4S,5R)-5-Fluoro-2,3,4-trihydroxy-6-oxohexyl dihydrogen phosphate
1-beta-D-Arabinofuranosyl-5-fluoro-(1H,3H)-pyrimidine-2,4-dione
5-Chloro-2'-deoxyuridine
Clonixin
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents
1-(2-Chloroethyl)-3-(2,6-dioxo-3-piperidyl)-1-nitrosourea
C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D009676 - Noxae > D000477 - Alkylating Agents D000970 - Antineoplastic Agents
2-Phenoxy-4H-1,3,2-benzodioxaphosphorin 2-oxide
Arctinone A
Arctinone a is a member of the class of compounds known as bi- and oligothiophenes. Bi- and oligothiophenes are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. Arctinone a is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Arctinone a can be found in burdock, which makes arctinone a a potential biomarker for the consumption of this food product.
Carboxymethyl cellulose, sodium salt
It is used as a food additive .
Calcium sorbate
Preservative for foods, e.g. margarine. Calcium sorbate is the calcium salt of sorbic acid. Calcium sorbate is a polyunsaturated fatty acid salt.; It is a commonly-used food preservative; its E number is E203. Preservative for foods, e.g. margarine
salicyl-6-hydroxy-2-cyclohexene-on-oyl
Salicyl-6-hydroxy-2-cyclohexene-on-oyl, also known as salicyl-hch or acylsaligenin, is a member of the class of compounds known as benzyloxycarbonyls. Benzyloxycarbonyls are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Salicyl-6-hydroxy-2-cyclohexene-on-oyl is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Salicyl-6-hydroxy-2-cyclohexene-on-oyl can be found in a number of food items such as abiyuch, european plum, persimmon, and chinese cinnamon, which makes salicyl-6-hydroxy-2-cyclohexene-on-oyl a potential biomarker for the consumption of these food products.
Indirubin
A member of the class of indolones that is 1,3-dihydro-2H-indol-2-one substituted by a 3-oxo-1,3-dihydro-2H-indol-2-ylidene group at position 3. It is the active component of Dang Gui Long Hui Wan, which has been used in traditional Chinese medicine to treat inflammatory diseases and chronic myeloid leukemia. Indirubin is under investigation in clinical trial NCT01735864 (Dosage Determination Trial for Indigo Naturalis Extract in Oil Ointment). Indirubin is a natural product found in Isatis tinctoria, Couroupita guianensis, and Calanthe discolor with data available. D000970 - Antineoplastic Agents D004396 - Coloring Agents Indirubin (Couroupitine B) is a bis-indole alkaloid and has emarkable anticancer activity against chronic myelocytic leukemia[1][2]. Indirubin (Couroupitine B) is a bis-indole alkaloid and has emarkable anticancer activity against chronic myelocytic leukemia[1][2].
Indigo_dye
C.i. vat blue 1 is a dark blue powder with coppery luster. Occurs in isomeric forms (cis and trans). In solid state it is in the trans form. (NTP, 1992) Indigo dye is a member of hydroxyindoles. Indigo is a natural product found in Isatis tinctoria and Couroupita guianensis with data available. Indolesulfonic acid used as a dye in renal function testing for the detection of nitrates and chlorates, and in the testing of milk. D004396 - Coloring Agents
Isoindigotin
Isoindigo is the acceptor of donor-acceptor (D-A) conjugated polymer, as well as an Indigo series dye. Isoindigo equips two lactam rings and strong electron-withdrawing character. Isoindigo can be used for dyeing and pigment preparation. Isoindigo shows high mobility and good ambient stability in FETs[1].
4-hydroxy-7H-pyrido[2,3,4-kl]acridine-6-carbaldehyde
Furano[2,3:6,7]aurone
A member of the class of aurones that is aurone with a furan ring fused across positions C-6, and -7.
methyl 2-(2-anilino-5-methyl-1,3-thiazol-4-yl)acetate
violaceol II
An aromatic ether in which the ether functionality links a 2,3-dihydroxy-5-methylphenyl group with a 2,6-dihydroxy-4-methylphenyl group. Fungal metabolite isolated inter alia from Aspergillus spp.
violaceol i
An aromatic ether in which the ether functionality links two 2,3-dihydroxy-5-methylphenyl groups. Fungal metabolite isolated inter alia from Aspergillus spp.
methyl 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
2,3-Didehydro,Me ester,Me ether-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid
4,6,8-Tri-Me ether-4,5,6,8-Tetrahydroxy-6-naphthalenecarboxaldehyde|5-Hydroxy-4,6,8-trimethoxy-2-naphthaldehyd
2-Naphthalenecarboxylic acid, 6-hydroxy-4,5-dimethoxy-, methyl ester
3-(1,3-dihydroxy-5-phenoxy)-1,5-dimethoxybenzene|pisticiphloro-glucinyl ether
(+)-Obliquin hydrate|11-hydroxy-11,12-dihydroobliquine
(E)-3-((3R*,4S*)-8-hydroxy-3,4-dimethyl-1-oxoisochroman-7-yl)acrylic acid|pestalotiopisorin A
Phloroglucinol-monoprotocatecuat|phloroglucinyl 3,4-dihydroxybenzoate
(2-hydroxyphenyl)methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
2-Hydroxy-2-(propyl-(2))-7-oxo-2,3-dihydro-7H-pyrano[2,3-g]-1,4-benzodioxin|2-Hydroxy-2--7-oxo-2,3-dihydro-7H-pyrano<2,3-g>-1,4-benzodioxin
3-(1-propynyl)-6-(5,6-dihydroxyhex-3-yn-1-ynyl)-1,2-dithiacyclohexa-3,5-diene|6-[6-(1-Propynyl)-1,2-dithiin-3-yl]-3,5-hexadiyne-1,2-diol|Thiarubrine E
6-Acetyl-2-isopropenyl-8-methoxy-4H-1,3-benzodioxin-4-one
6-(2-hydroxy-3-hydroxymethyl-3-butenyl)-7-hydroxycoumarin
2,3-Dimethoxy-4-hydroxy-1,2,3,4-tetrahydrodibenzofuran-1-one
lawsonaphthoate B|methyl 1,4-dimethoxy-6-hydroxynaphthalene-2-carboxylate
5-hydroxy-2-methoxy-9-methyl-1-(2-oxopropyl)benzo[beta]oxepin-7(2H)-one
1-(5-Hydroxymethyl-2-furyl)-3,4-dihydro-1H-2-benzopyran-6,7-diol
6-ethyl-5-hydroxy-3,7-dimethoxynaphthoquinone|ethyl-5-hydroxy-3,7-dimethoxynaphthoquinone
9-Methoxy-7H-naphtho[1,2,3-ij][2,7]naphthyridin-7-one
(3,4-Dihydroxyphenyl)(2,4,5-trihydroxyphenyl)methanone
(-)-(2S)-guignardic acid ammonium salt|(-)-ammonium (2S,5Z)-2-(1-methylethyl)-4-oxo-5-(phenylmethylene)-1,3-dioxolane-2-carboxylate
Methyl 2-(6-acetyl-5-hydroxy-2,3-dihydrobenzofuran-2-yl)propenoate
(+)-2-[3-[(3-Hydroxy-1-propyl)-2-thienyl]-2-propynylidene]-3-thietanol
Di-Et ester,2,5:3,4-di-O-methylene-Galactaric acid
Ac-1-Chloro-4-[5-(1, 3-pentadiynyl)-2-thienyl]-3-butyn-2-ol, 9CI
7-hydroxy-6-(2-hydroxy-3-methylbut-3-enyloxy)-2H-chromen-2-one|hibiscusin
2-(Acetoxymethyl)-5-<(2-thienyl)aethinyl>thiophen|2-Acetoxymethyl-5--thiophen|2-acetoxymethyl-5-thiophen-2-ylethynyl-thiophene|Ac-5-(2-Thienylethynyl)-2-thiophenemthanol
Azobenzene-4-sulfonic acid
C12H10N2O3S (262.04121100000003)
Rutaretin
Rutaretin is a member of psoralens. Rutaretin is a natural product found in Atalantia racemosa, Fatoua pilosa, and other organisms with data available.
Qianhucoumarin G
Qianhucoumarin G is a natural product found in Cyclospermum leptophyllum and Glehnia littoralis with data available.
cinoxacin
J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D000890 - Anti-Infective Agents D004791 - Enzyme Inhibitors relative retention time with respect to 9-anthracene Carboxylic Acid is 0.746 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.738 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.740
9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
2-phenylfuro[2,3-h]chromen-4-one [IIN-based on: CCMSLIB00000848798]
2-phenylfuro[2,3-h]chromen-4-one [IIN-based: Match]
2-Thiopheneacetic acid, 5-(hydroxyphenylmethyl)-α-methyl-
6-(5-Chloro-2-pyridyl)-6,7-dihydro-7-hydroxy-5H-pyrrolo[3,4-b]pyrazin-5-one
2,4-DICHLOROPHENOXYBUTYRIC ACID, METHYL ESTER
C11H12Cl2O3 (262.01634620000004)
Thienodihydropyridinium
C14H13ClNS (262.04571880000003)
2-Acetyl-5,8-dihydroxy-3-methoxy-1,4-naphthoquinone
p-(Phenylazo)benzenesulfonic acid
C12H10N2O3S (262.04121100000003)
3-(4-Nitrobenzyl)-5-hydroxy-3H-imidazole-4-carboxamide
1,1,2,2-Ethanetetracarboxylic acid, tetramethyl ester
Isopropyl 2,4-dichlorophenoxyacetate
C11H12Cl2O3 (262.01634620000004)
(5-amino-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
5,6-dichloro-N-(2-hydroxybutyl)pyridine-3-carboxamide
2-(4-NITRO-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
Diapamide
C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic
6-(2-Fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylic acid
Methanone,(4-chlorophenyl)(2-hydroxy-4-methoxyphenyl)-
3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoic acid
C10H11FO5S (262.03112080000005)
2-(4-fluorophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone
C14H11FO4 (262.06413380000004)
5-CHLORO-4-(HYDROXYMETHYL)-[1,1-BIPHENYL]-3-CARBOXYLIC ACID
2-CHLORO-4-METHOXY-[1,1-BIPHENYL]-3-CARBOXYLIC ACID
METHYL 4-CHLORO-3-HYDROXY-[1,1-BIPHENYL]-4-CARBOXYLATE
4-CHLORO-2-METHOXY-[1,1-BIPHENYL]-2-CARBOXYLIC ACID
3-CHLORO-3-METHOXY-[1,1-BIPHENYL]-4-CARBOXYLIC ACID
3-CHLORO-4-METHOXY-[1,1-BIPHENYL]-4-CARBOXYLIC ACID
(2R)-4-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid
5-Chloro-2-deoxyuridine
5-Chloro-2'-deoxyuridine, a thymine analog, is to study the potential of hypochlorous acid damage to DNA and DNA precursors.
5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
C12H10N2O3S (262.04121100000003)
5-(4-Nitrophenyl)-oxazole-4-carboxylic acid ethyl ester
Tiacrilast
C12H10N2O3S (262.04121100000003)
C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist
2-(4-Chloro-phenyl)-pyrimidine-5-carboxylic acid ethyl ester
6-chloro-1-ethyl-2-methyl-5-(trifluoromethyl)-1H-benzimidazole
Benzene, 4-(chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)
2-METHYL-4-(3-METHYL-UREIDO)-BENZENESULFONYL CHLORIDE
2,4(1H,3H)-Pyrimidinedione,1-b-D-arabinofuranosyl-5-fluoro-
3-(Chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
2-CHLORO-N-[4-(DIMETHYLAMINO)PHENYL]PROPANAMIDE HYDROCHLORIDE
C11H16Cl2N2O (262.06396259999997)
3-Chloromethyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
2-(4-TRIFLUOROMETHYLPHENYL)-1H-PYRROLO[2,3-C]PYRIDINE
3-FORMYL-5-NITRO-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER
3-Cyano-2-methyl-6-phenyl-4-(trifluoromethyl)-pyridine
4-Chloro-6-ethoxy-7-methoxy-3-quinolinecarbonitrile
4-Chloro-7-ethoxy-6-methoxy-3-quinolinecarbonitrile
4-Chloro-7-(2-methoxyethoxy)-3-quinolinecarbonitrile
5-Amino-1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl )-1H-pyrazole-4-carbonitrile
5-CHLORO-1-(1,1-DIOXIDOTETRAHYDROTHIEN-3-YL)-3-METHYL-1H-PYRAZOLE-4-CARBALDEHYDE
3-CHLORO-5-METHOXY-[1,1-BIPHENYL]-3-CARBOXYLIC ACID
4-ALLYL-5-(3-NITROPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL
C11H10N4O2S (262.05244400000004)
2,3-Dihydro-7-bromo-1H-cyclopenta[b]quinolin-9-amine
N-[4-(AMINOSULFONYL)-5-CHLORO-2-METHYLPHENYL]ACETAMIDE
Guanoclor
C - Cardiovascular system > C02 - Antihypertensives > C02C - Antiadrenergic agents, peripherally acting > C02CC - Guanidine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent
2-Methyl-2,8-diazaspiro[4.5]decane-1,3-dione hydrobromide (1:1)
5-Chloromethyl-3-(2-trifluoromethylphenyl)-[1,2,4]oxadiazole
3-(4-nitro-phenyl)-isoxazole-5-carboxylic acid ethyl ester
Quazolast
C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C29714 - Mast Cell Stabilizer
[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanol
Methyl 4-(2,4-dichlorophenoxy)butanoate
C11H12Cl2O3 (262.01634620000004)
Benzamide,4-isothiocyanato-N-(tetrahydro-2-oxo-3-furanyl)-
C12H10N2O3S (262.04121100000003)
Benzylsulfamide
C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent
4-HYDROXY-1-(4-METHOXYPHENYL)-6-OXO-1,6-DIHYDROPYRIDAZINE-3-CARBOXYLIC ACID
5-Fluorouridine
5-Fluorouridine, a metabolite of 5-fluorouracil (HY-90006), is a potent ribozyme self-cleavage inhibitor. 5-Fluorouridine incorporates into both total and poly A RNA and has antiproliferative activity. 5-Fluorouridine induces apoptosis[1][2][3].
ethyl 8-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate
2-(4-Chlorophenyl)-1-(2,4-dihydroxyphenyl)ethanone
2-Fluoro-1,3-dimethylimidazolidinium hexafluorophosphate
METHYL 3-CHLORO-4-HYDROXY-[1,1-BIPHENYL]-4-CARBOXYLATE
1-(3-bromo-1,2-oxazol-5-yl)-2-(tert-butylamino)ethanol
ETHYL2-((R)-PYRROLIDIN-2-YL)THIAZOLE-4-CARBOXYLATEHYDROCHLORIDE
2-(2-ETHYL-PYRIDIN-4-YL)-THIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
3-[(4-CHLOROPHENYL)SULFONYL]-2-METHYLPROPANOIC ACID
3-(2-Chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one hydrochloride
C11H16Cl2N2O (262.06396259999997)
3-(CHLOROMETHYL)-5-(2-(TRIFLUOROMETHYL)PHENYL)-1,2,4-OXADIAZOLE
Propanedinitrile, 2-[hydroxy(4-phenoxyphenyl)Methylene]-
1-(2-chloropyrimidin-4-yl)-N-methylpiperidin-3-amine hydrochloride
1-MethyliMidazoliuM sulfobutyrolactone
C9H14N2O5S (262.06233940000004)
(5-pyridin-2-ylthiophen-2-yl)methanamine,dihydrochloride
C10H12Cl2N2S (262.00982120000003)
1,4-Bis-(3-chloro-propoxy)-benzene
C12H16Cl2O2 (262.05272959999996)
Dichloro[3-(4-methoxyphenyl)propyl]methylsilane
C11H16Cl2OSi (262.03474259999996)
(3-(1,3-Dioxolan-2-yl)-5-(trifluoromethyl)phenyl)boronic acid
C10H10BF3O4 (262.06242060000005)
5-CHLOROMETHYL-3-(4-TRIFLUOROMETHYL-PHENYL)-[1,2,4]OXADIAZOLE
N-(2-CHLORO-5-TRIFLUOROMETHYL-PHENYL)-2-CYANOACETAMIDE
(6-thiophen-2-ylpyridin-3-yl)methanamine,dihydrochloride
C10H12Cl2N2S (262.00982120000003)
(S)-METHYL 4-(4,4,4-TRIFLUORO-1-HYDROXYBUTYL)BENZOATE
1-(5-chloro-2-methoxyphenyl)piperazine hydrochloride
C11H16Cl2N2O (262.06396259999997)
(e)-6-(3,4-Dihydroxystyryl)-3,4-dihydroxy-2h-pyrane-2-one
2-[(2-chlorobenzyl)thio]-4,5-dihydro-1H-imidazole hydrochloride
C10H12Cl2N2S (262.00982120000003)
3-(naphthalen-2-yl)-5-(trifluoromethyl)-1H-pyrazole
2-[(4-methoxyphenyl)methylthio]-6-methyl-1H-pyrimidin-4-one
2-[(6-Amino-3,5-dicyano-2-pyridinyl)thio]acetic acid ethyl ester
C11H10N4O2S (262.05244400000004)
2-[(E)-(4-fluorophenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3(2H)-one
3-{[(2-Furylmethyl)thio]methyl}-4-methoxybenzaldehyde
4,6-Bis(chloromethyl)-2,5-dimethoxycyclohepta-2,4,6-trien-1-one
C11H12Cl2O3 (262.01634620000004)
4-(4-Methyl-1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)benzonitrile
8,9,10-Trihydroxy-7-hydroxymethyl-3-methyl-6-oxa-1,3-diaza-spiro[4.5]decane-2,4-dione
(Rp,sp)-o-(2r)-(1-phenoxybut-2-yl)-methylphosphonic acid chloride
(1s)-1-(Phenoxymethyl)propyl Methylphosphonochloridoate
clonixin
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents
2-Methylsulfonylmethyl-3,4,5-trihydroxybenzyl methyl ether
C10H14O6S (262.05110640000004)
Thienodihydropyridinium
C14H13ClNS+ (262.04571880000003)
Thienodihydropyridinium is only found in individuals that have used or taken Ticlopidine. Thienodihydropyridinium is a metabolite of Ticlopidine. Thienodihydropyridinium belongs to the family of Thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring.
5-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide
C12H10N2O3S (262.04121100000003)
2-[(1Z,3Z)-5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl]benzoic acid
N-(3-pyridinyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-carboxamide
C12H10N2O3S (262.04121100000003)
1-Piperidinyl-(5-thiophen-2-yl-3-isoxazolyl)methanone
4-[(1H-benzimidazol-2-ylthio)methyl]-2-thiazolamine
N-[2-(4-fluoroanilino)-2-oxoethyl]-2-furancarboxamide
4-[(4-Nitrosophenyl)sulfonyl]benzenamine
C12H10N2O3S (262.04121100000003)
N-[(3-hydroxyanilino)-sulfanylidenemethyl]-2-furancarboxamide
C12H10N2O3S (262.04121100000003)
3,5-dimethyl-N-[2-(methylthio)phenyl]-4-isoxazolecarboxamide
3-[(1-Phenyl-5-tetrazolyl)thio]-2-oxolanone
C11H10N4O2S (262.05244400000004)
N-(4-chlorophenyl)carbamic acid 2-pyridinylmethyl ester
(2S)-2-{[(3S)-3-amino-3-carboxypropanoyl]amino}pentanedioic acid
1-(3-Methoxyphenyl)-2-[(1-methyl-2-imidazolyl)thio]ethanone
4-[(3-Chlorophenyl)-oxomethyl]-1-methyl-2-pyrrolecarboxaldehyde oxime
(2Z)-2-benzylidenebenzo[1,2-b:3,4-b]difuran-3(2H)-one
2-[(1Z,3E)-5-Carboxy-1-hydroxy-5-oxopenta-1,3-dienyl]benzoic acid
4-(Ethoxymethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one
(5E)-3-Ethyl-5-[(N-methylanilino)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
1,1-Dichloro-2-phenyl-2-trimethylsiloxyethane
C11H16Cl2OSi (262.03474259999996)
2,2-Dichloro-1-phenyl-2-trimethylsilylethanol
C11H16Cl2OSi (262.03474259999996)
D-Mannitol 1-phosphate
An alditol 1-phosphate that is the 1-O-phospho derivative of mannitol with D-configuration.
Mecadox
D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens D000890 - Anti-Infective Agents
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate
beta-Asp-Glu
A dipeptide consisting of an L-aspartyl residue attached to L-glutamic acid via the beta-carboxy group.
Glu-asp
A dipeptide composed of L-glutamic acid and L-aspartic acid joined by a peptide linkage.
Clenproperol
C11H16Cl2N2O (262.06396259999997)
Clenproperol is a β2-adrenergic agonist[1].
EIDD-2749
EIDD-2749 (4'-Fluorouridine) is an orally active RdRp inhibitor. EIDD-2749 effectively blocks the replication of RSV and SARS-CoV-2. EIDD-2749 also exhibits activity against HCV and lymphocytic choriomeningitis virus (LCMV). EIDD-2749 is a promising oral therapeutic candidate for COVID-19 and is also suitable for research on other RNA viruses[1][2][3].
VU0361737
VU0361737 (ML-128) is a potent, selective and CNS penetrant positive allosteric modulator of metabotropic glutamate receptor 4 (mGluR4 PAM), with EC50s of 240 nM and 110 nM for human and rat mGluR4 receptors, respectively. VU0361737 has neuroprotective effect. VU0361737 is potential for Parkinson's disease research[1][2].
[4-methoxy-5-(methylsulfanyl)-[2,2'-bipyridin]-6-yl]methanol
7-hydroxy-4-methoxy-6-methyl-2h-naphtho[2,3-d][1,3]dioxole-5,8-dione
4-chloro-3,13-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diol
4-(methanesulfonylmethyl)-5-(methoxymethyl)benzene-1,2,3-triol
C10H14O6S (262.05110640000004)
(2s)-6-[6-(prop-1-yn-1-yl)-1,2-dithiin-3-yl]hexa-3,5-diyne-1,2-diol
(2s)-2-{[(4s)-4-amino-4-carboxy-1-hydroxybutylidene]amino}butanedioic acid
(3s)-6,7-dihydroxy-5'-methyl-2h-spiro[1-benzopyran-3,2'-furan]-3',4-dione
(2s,7s)-11,13-dihydroxy-14-methyl-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),5,11,13-tetraene-4,9-dione
(2r)-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoic acid
6,7-dihydroxy-5'-methyl-2h-spiro[1-benzopyran-3,2'-furan]-3',4-dione
4-hydroxybenzyl sulfoxide
{"Ingredient_id": "HBIN010521","Ingredient_name": "4-hydroxybenzyl sulfoxide","Alias": "NA","Ingredient_formula": "C14H14O3S","Ingredient_Smile": "NA","Ingredient_weight": "262.32","OB_score": "NA","CAS_id": "189639-17-6","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "7818","PubChem_id": "NA","DrugBank_id": "NA"}
7-hydroxy-2-oxo-2h-1-benzopyran-6-carboxylic acid,9ci; ac,me ester
{"Ingredient_id": "HBIN013219","Ingredient_name": "7-hydroxy-2-oxo-2h-1-benzopyran-6-carboxylic acid,9ci; ac,me ester","Alias": "NA","Ingredient_formula": "C13H10O6","Ingredient_Smile": "NA","Ingredient_weight": "262.21","OB_score": "NA","CAS_id": "61467-57-0","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "7455","PubChem_id": "NA","DrugBank_id": "NA"}