Exact Mass: 252.0666
Exact Mass Matches: 252.0666
Found 500 metabolites which its exact mass value is equals to given mass value 252.0666,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Benzo[a]pyrene
Benzo[a]pyrene appears as a liquid. Presents a threat to the environment. Immediate steps should be taken to limits its spread to the environment. Easily penetrates the soil and contaminates groundwater or nearby waterways. Benzo[a]pyrene is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It has a role as a carcinogenic agent and a mouse metabolite. Benzo[a]pyrene is a natural product found in Angelica sinensis and Homo sapiens with data available. 3,4-Benzpyrene is a crystalline, aromatic hydrocarbon consisting of five fused benzene rings and formed during the incomplete combustion of organic matter. 3,4-Benzpyrene is primarily found in gasoline and diesel exhaust, cigarette smoke, coal tar and coal tar pitch, charcoal-broiled foods and certain other foods, amino acids, fatty acids and carbohydrate pyrolysis products, soot smoke, creosote oil, petroleum asphalt and shale oils. This substance is used only for research purposes. 3,4-Benzpyrene is reasonably anticipated to be a human carcinogen. (NCI05) Benzo[a]pyrene is one of over 100 different polycyclic aromatic hydrocarbons (PAHs). PAHs are chemicals that are formed during the incomplete burning organic substances, such as fossil fuels. They are usually found as a mixture containing two or more of these compounds. It is one ingredient of cigarette. (L10) A potent mutagen and carcinogen. It is a public health concern because of its possible effects on industrial workers, as an environmental pollutant, an as a component of tobacco smoke. See also: Tobacco Leaf (part of) ... View More ... Benzo[a]pyrene, also known as 3,4-Benzopyrene or 3,4-BP, is classified as a member of the Benzopyrenes. Benzopyrenes are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. Benzo[a]pyrene is formally rated as a carcinogenic (IARC 1) potentially toxic compound. Benzo[a]pyrene is a crystalline, aromatic hydrocarbon consisting of five fused benzene rings and formed during the incomplete combustion of organic matter. Benzo[a]pyrene is primarily found in gasoline and diesel exhaust, cigarette smoke, coal tar and coal tar pitch, charcoal-broiled foods and certain other foods, amino acids, fatty acids and carbohydrate pyrolysis products, soot smoke, creosote oil, petroleum asphalt and shale oils. This substance is used only for research purposes. Benzo[a]pyrene is reasonably anticipated to be a human carcinogen (NCI05). Its diol epoxide metabolites (more commonly known as BPDE) react and bind to DNA, resulting in mutations and eventually cancer. It is listed as a Group 1 carcinogen by the IARC. In the 18th century a scrotal cancer of chimney sweepers, the chimney sweeps carcinoma, was already connected to soot. [Wikipedia] An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. Benzo[a]pyrene shows lung carcinogenicity in animal models, and it is frequently used in chemoprevention studies. Benzo[a]pyrene shows lung carcinogenicity in animal models, and it is frequently used in chemoprevention studies.
Oxcarbazepine
Oxcarbazepine is structurally a derivative of carbamazepine, adding an extra oxygen atom to the benzylcarboxamide group. This difference helps reduce the impact on the liver of metabolizing the drug, and also prevents the serious forms of anemia occasionally associated with carbamazepine. Aside from this reduction in side effects, it is thought to have the same mechanism as carbamazepine - sodium channel inhibition - and is generally used to treat partial seizures in epileptic children and adults. D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AF - Carboxamide derivatives D065693 - Cytochrome P-450 Enzyme Inducers > D065701 - Cytochrome P-450 CYP3A Inducers C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D049990 - Membrane Transport Modulators
Carbamazepine-10,11-epoxide
Carbamazepine-10,11-epoxide is a metabolite of carbamazepine. Carbamazepine (CBZ) is an anticonvulsant and mood-stabilizing drug used primarily in the treatment of epilepsy and bipolar disorder, as well as trigeminal neuralgia. (Wikipedia) CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1073 CONFIDENCE standard compound; EAWAG_UCHEM_ID 916 CONFIDENCE standard compound; INTERNAL_ID 2038
Deoxyinosine
Deoxyinosine is a nucleoside that is formed when hypoxanthine is attached to a deoxyribose ring (also known as a ribofuranose) via a beta-N9-glycosidic bond. Deoxyinosine is found in DNA while inosine is found in RNA. Inosine is a nucleic acid important for RNA editing. Adenosine deaminase (ADA) catalyzes the conversion of adenosine and deoxyadenosine to inosine and deoxyinosine, respectively. ADA-deficient individuals suffer from severe combined immunodeficiency (SCID) and are unable to produce significant numbers of mature T or B lymphocytes. This occurs as a consequence of the accumulation of ADA substrates or their metabolites. Inosine is also an intermediate in a chain of purine nucleotides reactions required for muscle movements. Moreover, deoxyinosine is found to be associated with purine nucleoside phosphorylase (PNP) deficiency, which is an inborn error of metabolism. Isolated from Phaseolus vulgaris (kidney bean). 2-Deoxyinosine is found in pulses, yellow wax bean, and green bean. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 2’-deoxyadenosine inhibits the growth of human colon-carcinoma cell lines and is found to be associated with purine nucleoside phosphorylase (PNP) deficiency. 2’-deoxyadenosine inhibits the growth of human colon-carcinoma cell lines and is found to be associated with purine nucleoside phosphorylase (PNP) deficiency.
Phenytoin
An anticonvulsant that is used in a wide variety of seizures. It is also an anti-arrhythmic and a muscle relaxant. The mechanism of therapeutic action is not clear, although several cellular actions have been described including effects on ion channels, active transport, and general membrane stabilization. The mechanism of its muscle relaxant effect appears to involve a reduction in the sensitivity of muscle spindles to stretch. Phenytoin has been proposed for several other therapeutic uses, but its use has been limited by its many adverse effects and interactions with other drugs. [PubChem] CONFIDENCE standard compound; INTERNAL_ID 827; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3943; ORIGINAL_PRECURSOR_SCAN_NO 3941 CONFIDENCE standard compound; INTERNAL_ID 920; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3971; ORIGINAL_PRECURSOR_SCAN_NO 3969 CONFIDENCE standard compound; INTERNAL_ID 920; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3970; ORIGINAL_PRECURSOR_SCAN_NO 3969 CONFIDENCE standard compound; INTERNAL_ID 827; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3970; ORIGINAL_PRECURSOR_SCAN_NO 3969 CONFIDENCE standard compound; INTERNAL_ID 920; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3951; ORIGINAL_PRECURSOR_SCAN_NO 3950 CONFIDENCE standard compound; INTERNAL_ID 920; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3943; ORIGINAL_PRECURSOR_SCAN_NO 3941 CONFIDENCE standard compound; INTERNAL_ID 827; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3985; ORIGINAL_PRECURSOR_SCAN_NO 3983 CONFIDENCE standard compound; INTERNAL_ID 827; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3971; ORIGINAL_PRECURSOR_SCAN_NO 3969 CONFIDENCE standard compound; INTERNAL_ID 827; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3951; ORIGINAL_PRECURSOR_SCAN_NO 3950 CONFIDENCE standard compound; INTERNAL_ID 920; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3953; ORIGINAL_PRECURSOR_SCAN_NO 3948 CONFIDENCE standard compound; INTERNAL_ID 827; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3953; ORIGINAL_PRECURSOR_SCAN_NO 3948 CONFIDENCE standard compound; INTERNAL_ID 920; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3985; ORIGINAL_PRECURSOR_SCAN_NO 3983 D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AB - Hydantoin derivatives D065693 - Cytochrome P-450 Enzyme Inducers > D065694 - Cytochrome P-450 CYP1A2 Inducers C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants CONFIDENCE standard compound; EAWAG_UCHEM_ID 3319 D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker
Benzo[b]fluoranthene
Benzo[k]fluoranthene
Nebularine
Nebularine, also known as purine riboside is found in mushrooms. Nebularine can be isolated from the mushroom Clitocybe nebularis (clouded agaric). Nebularine is a nucleoside analog that is used in a variety of enzyme studies. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D000970 - Antineoplastic Agents KEIO_ID P081; [MS2] KO009216 KEIO_ID P081
2-Hydroxycarbamazepine
CONFIDENCE standard compound; INTERNAL_ID 4111 CONFIDENCE standard compound; INTERNAL_ID 2347
7-methoxyisoflavone
A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 7. relative retention time with respect to 9-anthracene Carboxylic Acid is 1.174 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.177 7-Methoxyisoflavone is an isoflavone derivative and also an activator of adenosine monophosphate-activated protein kinase (AMPK).
4-O-Methylisoflavone
A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 4.
5-Hydroxy-N-formylkynurenine
5-Hydroxy-N-formylkynurenine is an intermediate in tryptophan metabolism. 5-Hydroxy-N-formylkynurenine is converted from 5-Hydroxy-L-tryptophan via the enzyme, indoleamine 2,3-dioxygenase [EC:1.13.11.52]. [HMDB] 5-Hydroxy-N-formylkynurenine is an intermediate in tryptophan metabolism. 5-Hydroxy-N-formylkynurenine is converted from 5-Hydroxy-L-tryptophan via the enzyme, indoleamine 2,3-dioxygenase [EC:1.13.11.52].
Benzo[e]pyrene
3-Hydroxycarbamazepine
3-Hydroxycarbamazepine is a metabolite of carbamazepine. Carbamazepine (CBZ) is an anticonvulsant and mood-stabilizing drug used primarily in the treatment of epilepsy and bipolar disorder, as well as trigeminal neuralgia. (Wikipedia)
S-(4-Methylthiobutylthiohydroximoyl)-L-cysteine
3-Methoxyflavone
The parent member of the class of 3-methoxyflavones that is flavone which carries a methoxy group at the 3-position.
5-Deoxyinosine
A 5-deoxyribonucleoside in which hypoxanthine is attached to 5-deoxyribofuranose via a beta-N(9)-glycosidic bond.
Tretazicar
C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent COVID info from PDB, Protein Data Bank D011838 - Radiation-Sensitizing Agents D000970 - Antineoplastic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
2-O-(Z-p-Hydroxycinnamoyl)-(x)-glyceric acid
2-O-(Z-p-Hydroxycinnamoyl)-(x)-glyceric acid is found in cereals and cereal products. 2-O-(Z-p-Hydroxycinnamoyl)-(x)-glyceric acid is a constituent of Eleusine coracana (finger millet). Constituent of Eleusine coracana (finger millet). 2-O-(E-p-Hydroxycinnamoyl)-(x)-glyceric acid is found in cereals and cereal products.
Pterosin J
Isolated from Pteridium aquilinum (bracken fern). Pterosin J is found in green vegetables and root vegetables. Pterosin J is found in green vegetables. Pterosin J is isolated from Pteridium aquilinum (bracken fern).
7-Hydroxy-2-methylisoflavone
7-Hydroxy-2-methylisoflavone is found in herbs and spices. 7-Hydroxy-2-methylisoflavone is isolated from roots of Glycyrrhiza glabra (licorice). Isolated from roots of Glycyrrhiza glabra (licorice). 7-Hydroxy-2-methylisoflavone is found in tea and herbs and spices.
Methylhalfordinol
Methylhalfordinol is found in fruits. Methylhalfordinol is an alkaloid from ripe fruits of Aegle marmelos (bael fruit) and the aerial parts of Triphasia trifolia (limeberry). Alkaloid from ripe fruits of Aegle marmelos (bael fruit) and the aerial parts of Triphasia trifolia (limeberry). Methylhalfordinol is found in fruits.
Cysteinyl-Methionine
Cysteinyl-Methionine is a dipeptide composed of cysteine and methionine. 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.
Methionyl-Cysteine
Methionyl-Cysteine is a dipeptide composed of methionine and cysteine. 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.
Hydroxyzileuton
Hydroxyzileuton is only found in individuals that have used or taken Zileuton. Hydroxyzileuton is a metabolite of Zileuton. Hydroxyzileuton belongs to the family of Benzothiophenes. These are organic compounds containing a benzene fused to a thiepine ring (a five-member ring with six carbon atoms and one sulfur atom).
Zileuton sulfoxide
Zileuton sulfoxide is only found in individuals that have used or taken Zileuton. Zileuton sulfoxide is a metabolite of Zileuton. Zileuton sulfoxide belongs to the family of Benzothiophenes. These are organic compounds containing a benzene fused to a thiepine ring (a five-member ring with six carbon atoms and one sulfur atom).
Anisindione
Anisindione is a synthetic anticoagulant and an indanedione derivative. It prevents the formation of active procoagulation factors II, VII, IX, and X, as well as the anticoagulant proteins C and S, in the liver by inhibiting the vitamin K-mediated gamma-carboxylation of precursor proteins. C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent
Nigakinone
Nigakinone is an alkaloid from the wood of Picrasma excelsa (Jamaican quassiawood
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine is found in mushrooms. N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine is isolated from the mushroom Agaricus bisporus (button mushroom Isolated from the mushroom Agaricus bisporus (button mushroom). N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine is found in mushrooms.
Mono-(3-carboxypropyl) phthalate
Mono-(3-carboxypropyl) phthalate is also known as mono(3-carboxypropyl) phthalic acid. It is a non-specific metabolite of several phthalates, a metabolite of mono-n-butyl phthalate (MnBP), a secondary metabolite of di-n-butyl phthalate (DnBP), a metabolite of mono-n-octyl phthalate (MnOP), and a secondary metabolite of di-n-octyl phthalate (DnOP). It is classified as a member of the benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Mono(3-carboxypropyl) phthalate is considered to be slightly soluble (in water) and acidic. (ChemoSummarizer)
4-Hydroxyvalerylcarnitine
4-Hydroxyvalerylcarnitine is an acylcarnitine. More specifically, it is an 4-hydroxypentanoic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. 4-Hydroxyvalerylcarnitine is therefore classified as a short chain AC. As a short-chain acylcarnitine 4-Hydroxyvalerylcarnitine is a member of the most abundant group of carnitines in the body, comprising more than 50\\% of all acylcarnitines quantified in tissues and biofluids (PMID: 31920980). Some short-chain carnitines have been studied as supplements or treatments for a number of diseases, including neurological disorders and inborn errors of metabolism. In particular 4-Hydroxyvalerylcarnitine is elevated in the blood or plasma of individuals with 3-hydroxy-3-methylglutaryl-coenzyme A lyase deficiency (PMID: 28583327) and holocarboxylase synthetase deficiency (PMID: 27114915). It is also decreased in the blood or plasma of individuals with psoriasis (PMID: 33391503). Carnitine acetyltransferase (CrAT, EC:2.3.1.7) is responsible for the synthesis of all short-chain and short branched-chain acylcarnitines (PMID: 23485643). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
4-(3-Phosphonopropyl)piperazine-2-carboxylic acid
N-[1-(Hydroxymethyl)-2-(4-nitrophenyl)-2-oxoethyl]acetamide
5-Ethynyl-2'-deoxyuridine
9-Oxo-10-acridineacetic acid
D007155 - Immunologic Factors > D007369 - Interferon Inducers
[(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate
Tretazicar
C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent COVID info from PDB, Protein Data Bank D011838 - Radiation-Sensitizing Agents D000970 - Antineoplastic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
4-(3-Methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid
Tamarindienal
Tamarindienal is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Tamarindienal can be found in tamarind, which makes tamarindienal a potential biomarker for the consumption of this food product.
9,10-Dihydro-1-hydroxy-9,10-dioxo-2-anthracenecarboxaldehyde
7-Methoxyflavone
7-Methoxyflavone is a compound isolated from Zornia brasiliensis. 7-Methoxyflavone has peripheral antinociceptive activity. 7-Methoxyflavone inhibits paw-licking time in the neurogenic phase of the formalin pain response (65.6\%) and did not decrease the nociceptive response in the inflammatory phase[1].
Procyazine
CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3705; ORIGINAL_PRECURSOR_SCAN_NO 3703 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3707; ORIGINAL_PRECURSOR_SCAN_NO 3705 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3700; ORIGINAL_PRECURSOR_SCAN_NO 3698 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3716; ORIGINAL_PRECURSOR_SCAN_NO 3711 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3712; ORIGINAL_PRECURSOR_SCAN_NO 3707 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7864; ORIGINAL_PRECURSOR_SCAN_NO 7862 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7870; ORIGINAL_PRECURSOR_SCAN_NO 7866 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7885; ORIGINAL_PRECURSOR_SCAN_NO 7882 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7886; ORIGINAL_PRECURSOR_SCAN_NO 7883 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7900; ORIGINAL_PRECURSOR_SCAN_NO 7898 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7908; ORIGINAL_PRECURSOR_SCAN_NO 7903
2-[2-(2-Cyano-3-fluoroanilino)-2-oxoethoxy]acetic acid
4,6-Bis(2-furyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
6-Methylflavonol
relative retention time with respect to 9-anthracene Carboxylic Acid is 1.301 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.299
7-Hydroxy-3-methylflavone
relative retention time with respect to 9-anthracene Carboxylic Acid is 1.155 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.156
7-Hydroxy-6-methoxy-4-(methylthio)-5-methylcoumarin
4-O-((1S)-1-carboxyethyl)-D-mannose|4-O-(1-Carboxyethyl)mannose|4-O-(1-carboxyethyl)-D-mannose|4-O-(1-carboxyethyl)mannose|4-O-<1-carboxyethyl>mannose
9-(Hydroxymethyl)-10-vinyl-3H-naphtho[2,1-b]pyran-3-one
4,5-dihydro-9-methoxycanthin-6-one|9-methoxycanthin-6-one
2,7-dihydroxy-5H-phenanthro[4,5-bcd]pyran-5-one|unifloranthrone
8-Hydroxy-9-methyl-10-vinyl-3H-naphtho[2,1-b]pyran-3-one
7-Methyl-8-hydroxy-10-vinyl-3H-naphtho[2,1-b]pyran-3-one
(E)-4-methoxy-2-(3,4-dihydroxybenzylidene)-4-oxobutanoic acid|sissooic acid
3-((Xi)-Benzyliden)-6-methoxy-3H-benzofuran-2-on|3-Benzyliden-6-methoxy-cumaran-2-on|3-Benzylidene-6-methoxy-2(3H)-benzofuranone|3-benzylidene-6-methoxy-3H-benzofuran-2-one|6-methoxy-isoaurone|6-methoxyisoaurone
10-methoxycanthin-6-one|4,5-dihydro-10-methoxycanthin-6-one|4,5-Dihydromethylaervine
1-Methyl-4-(4-methoxyphenyl)-4-hydroxy-5-thioxoimidazolidin-2-one
2-(4-hydroxybenzyl)quinazolin-4(3H)-one
A quinazoline alkaloid that is quinazolin-4(3H)-one substituted by a 4-hydroxybenzyl group at position 2. It has been isolated from Penicillium paneum and Isaria farinosa.
6-(2-chloroethyl)-2(S)-hydroxymethyl-5,7-dimethylindan-1-one
1-hydroxy-3-ethyl-9,10-anthraquinone|3-Aethyl-1-hydroxy-anthrachinon|3-ethyl-1-hydroxy-anthraquinone|cordifoliol
Anthraquinone-2-carboxylic acid
Anthraquinone-2-carboxylic acid is a major anthraquinone isolated from Brazilian taheebo, with anti-inflammatory activity and antinociceptive[1]. Anthraquinone-2-carboxylic acid is a major anthraquinone isolated from Brazilian taheebo, with anti-inflammatory activity and antinociceptive[1].
2-(4-Hydroxyphenyl)-3-methylbenzofuran-5-carbaldehyde
A1-00200
7-Methoxyflavone is a member of flavonoids and an ether. 7-Methoxyflavone is a natural product found in Ziziphus mauritiana, Conchocarpus heterophyllus, and other organisms with data available. 7-Methoxyflavone is a compound isolated from Zornia brasiliensis. 7-Methoxyflavone has peripheral antinociceptive activity. 7-Methoxyflavone inhibits paw-licking time in the neurogenic phase of the formalin pain response (65.6\%) and did not decrease the nociceptive response in the inflammatory phase[1].
Oprea1_109952
3-Methoxyflavone is a flavonoid compound isolated from Artemisia incanescens with antiviral activity[1][2].
AQCA-9,10
Anthraquinone-2-carboxylic acid is a natural product found in Handroanthus impetiginosus with data available. Anthraquinone-2-carboxylic acid is a major anthraquinone isolated from Brazilian taheebo, with anti-inflammatory activity and antinociceptive[1]. Anthraquinone-2-carboxylic acid is a major anthraquinone isolated from Brazilian taheebo, with anti-inflammatory activity and antinociceptive[1].
Nebularine
A purine ribonucleoside that is 9H-purine attached to a beta-D-ribofuranosyl residue at position 9 via a glycosidic (N-glycosyl) linkage. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D000970 - Antineoplastic Agents relative retention time with respect to 9-anthracene Carboxylic Acid is 0.257 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.250
OXCARBAZEPINE
D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AF - Carboxamide derivatives D065693 - Cytochrome P-450 Enzyme Inducers > D065701 - Cytochrome P-450 CYP3A Inducers C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D049990 - Membrane Transport Modulators CONFIDENCE standard compound; INTERNAL_ID 8583
phenytoin
D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AB - Hydantoin derivatives D065693 - Cytochrome P-450 Enzyme Inducers > D065694 - Cytochrome P-450 CYP1A2 Inducers C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker
Deoxyinosine
2’-deoxyadenosine inhibits the growth of human colon-carcinoma cell lines and is found to be associated with purine nucleoside phosphorylase (PNP) deficiency. 2’-deoxyadenosine inhibits the growth of human colon-carcinoma cell lines and is found to be associated with purine nucleoside phosphorylase (PNP) deficiency.
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3(2H)-one
Carbamazepine-10,11-epoxide
An epoxide and metabolite of carbamazepine. CONFIDENCE standard compound; INTERNAL_ID 2038
2-(4-methoxyphenyl)chromen-4-one [IIN-based on: CCMSLIB00000847204]
5-methoxy-2-phenylchromen-4-one [IIN-based on: CCMSLIB00000847375]
5-methoxy-2-phenylchromen-4-one [IIN-based: Match]
2-(4-methoxyphenyl)chromen-4-one [IIN-based: Match]
2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy-
gamma-L-Glutaminyl-3,4-benzoquinone
2-O-(Z-p-Hydroxycinnamoyl)-(x)-glyceric acid
2-amino-4-phenyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
6-Chloro-1,2-dihydro-2-oxospiro[4H-3,1-benzoxazin-4,4-piperidine]
4-(2-AMINO-THIAZOL-4-YL)-1-OXA-SPIRO[4.5]DECAN-2-ONE
ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate
3-PHENYL-IMIDAZO[1,2-A]PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER
3-(1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL)PROPANOIC ACID
1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
Ethyl 3-amino-4-methoxythieno[2,3-b]pyridine-2-carboxylate
4-METHYL-N-(1-METHYLPYRROLIDIN-2-YLIDENE)BENZENESULFONAMIDE
(S)-3-AMINO-4-(PYRIDIN-4-YL)BUTANOIC ACID DIHYDROCHLORIDE
4-AMINO-5-(3,5-DIMETHOXYPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL
Benzenesulfonic acid,4-methyl-, 2-cyclopentylidenehydrazide
DIMETHYL(N,N,N,N-TETRAMETHYLETHYLENEDIAMINE)PALLADIUM(II)
2-(4-(dimethylamino)phenyl)-1,3-thiazolidine-4-carboxylic acid
(3-(Isopropylcarbamoyl)-5-nitrophenyl)boronic acid
3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
1-(4-Chlorophenyl)-4-oxocyclohexanecarboxylic acid
1,2,3,4-Tetramethyl-1,2,3,4-cyclobutanetetracarboxylic Dianhydride
3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-indole-2-carboxylic acid
1-METHYL-4-(S-TRIFLUOROMETHYL-[1,3,4]THIODIAZOL-Z-YL)PIPERAZINE
5-Amino-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-acetamide
5-CHLORO-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
2-Methoxyethyl 2-aminobenzo[d]thiazole-6-carboxylate
5-Amino-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-acetamide
Benzofuran-2-carboxylic acid (4-amino-phenyl)-amide
N-[[[1-Methyl-1-(hydroxymethyl)ethyl]amino]thiocarbonyl]benzamide
Tert-butyl 4-fluoro-6-hydroxy-1H-indazole-1-carboxylate
naproxen sodium
D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors 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 D018501 - Antirheumatic Agents > D006074 - Gout Suppressants C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors
(2,3,5,6-TETRAFLUORO-4-ISOPROPOXYPHENYL)BORONIC ACID
1H-Isoindole-1,3(2H)-dione,2-[2-(2-pyridinyl)ethyl]-
2H-1-BENZOPYRAN-2-ONE, 4-HYDROXY-3-(PHENYLMETHYL)-
1-(4-methoxy-2,5-dimethylbenzyl)hydrazine dihydrochloride
5-(3-CYANOPHENYL)-PYRIDINE-3-CARBOXYLATE, ETHYL ESTER
5-NAPHTHALEN-2-YL-1H-PYRAZOLE-3-CARBOXYLIC ACID METHYL ESTER
4-[alpha-(4-Cyanophenyl)-chloromethyl]-benzonitrile
(S)-N-[[3-(3-Fluorophenyl)-2-oxo-5-oxazolidinyl]methyl]acetamide
(5,6-DIHYDRO-4H-[1,3]THIAZIN-2-YL)-(2,5-DIMETHOXY-PHENYL)-AMINE
2-Methyl-1-phenyl-1H-benzo[d]imidazole-5-carboxylic acid
5,6-DIMETHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
Ethyl 2-Amino-2-(2-pyridinyl)acetate Dihydrochloride
Methyl 2-phenylimidazo[1,2-a]pyridine-6-carboxylate
4-AMINO-5-(3,4-DIMETHOXY-PHENYL)-4H-[1,2,4]TRIAZOLE-3-THIOL
7-Acetamido-8-nitro-3,4-Dihydro-2H-1,5-benzodioxepine
methyl (Z)-5-chloro-3-hydroxy-2-methylidene-5-phenylpent-4-enoate
9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
methyl 2-phenyl-1H-pyrrolo[3,2-e]pyridine-5-carboxylate
1-(3-chloropropyl)piperazine,hydrate,dihydrochloride
2-(4-Methoxyphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde
(R)-3-AMINO-4-(PYRIDIN-4-YL)BUTANOIC ACID DIHYDROCHLORIDE
(S)-3-AMINO-4-(PYRIDIN-3-YL)BUTANOIC ACID DIHYDROCHLORIDE
1H-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLIC ACID,4-CHLORO-, 1,1-DIMETHYLETHYL ESTER
Mono(3-carboxypropyl) Phthalate
A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 4-hydroxybutyric acid.
Ethyl 2-Amino-2-(4-pyridinyl)acetate Dihydrochloride
3-HYDROXY-5-PHENYL-1,3-DIHYDRO-BENZO[E][1,4]DIAZEPIN-2-ONE
N-(2,4-Difluorophenyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
(S)-2-Amino-3-(3-aminophenyl)propanoic acid dihydrochloride
ethyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
Thieno[2,3-d]pyrimidine-6-carboxylicacid, 1,4-dihydro-2,5-dimethyl-4-oxo-, ethyl ester
2,4,6-Cycloheptatrien-1-one,2-hydroxy-3-(1-oxo-3-phenyl-2-propen-1-yl)-
(R)-3-AMINO-4-(PYRIDIN-3-YL)BUTANOIC ACID DIHYDROCHLORIDE
Propanal, 2-methyl-,2-(2,4-dinitrophenyl)hydrazone
N-(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropionamide
1-(2-Chlorophenyl)-4-oxocyclohexanecarboxylic acid
Cndac
A pyrimidine 2-deoxyribonucleoside that is 2-deoxycytidine having a cyano group in the 2-position. It is the active metabolite of the anti-cancer drug, sapacitabine which is currently in clinical development for the treatment of hematologic malignancies and solid tumors. C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite
2-Chloro-1-[2,5-dimethyl-1-(5-methyl-3-isoxazolyl)-3-pyrrolyl]ethanone
2-[[Cyclohexyl(oxo)methyl]amino]-3-thiophenecarboxamide
(E)-3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] cyclohexanecarboxylate
{4-[5-(Trifluoromethyl)pyridin-2-yl]phenyl}methylamine
4-(Acetylamino)-3-[(hydroxyacetyl)amino]benzoic acid
(5r)-2-[(2-Fluorophenyl)amino]-5-(1-Methylethyl)-1,3-Thiazol-4(5h)-One
(E)-1-(L-cystein-S-yl)-N-hydroxy-omega-(methylsulfanyl)butan-1-imine
(2S,3S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3-azaniumyl-3,6-dihydro-2H-pyran-2-carboxylate
4aalpha,8aalpha-Dimethyl-4a,4balpha,8a,8balpha-tetrahydrocyclobuta[1,2-d:3,4-d]dipyrimidine-2,4,6,8(1H,3H,5H,7H)-tetraone
(2S,3R)-2-amino-4-(2-formamidophenyl)-3-hydroxy-4-oxobutanoic acid
9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
[2,3,4,5-Tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] propanoate
[(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate
Caffeoylglycolic acid methyl ester
A cinnamate ester obtained by the condensation of trans-caffeic acid with methyl hydroxyacetate. It is isolated from the leaves of Parthenocissus tricuspidata and exhibits antioxidant activity.
5,7-Difluoro-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
4-(2-chloro-6-fluorobenzyl)-1,3,5-trimethyl-1H-pyrazole
2-[[2-(3,4-Dimethylanilino)-2-oxoethyl]thio]acetamide
6-(Carboxymethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
[4-(Hydroxyamino)-3-(4-nitrophenyl)-1,2-oxazol-5-yl]-oxidoazanium
(Z)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-hydroxyprop-2-enal
1,4-Benzenedicarboxylic acid, methyl trimethylsilyl ester
3,4-Methylenedioxyphenylacetic acid, trimethylsilyl ester
(Z)-1-(3-Nitrophenyl)-ethanone trimethylsilyloxime
(E)-1-(3-Nitrophenyl)-ethanone trimethylsilyloxime
2-Deoxyinosine
A purine 2-deoxyribonucleoside that is inosine in which the hydroxy group at position 2 is replaced by a hydrogen. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 2’-deoxyadenosine inhibits the growth of human colon-carcinoma cell lines and is found to be associated with purine nucleoside phosphorylase (PNP) deficiency. 2’-deoxyadenosine inhibits the growth of human colon-carcinoma cell lines and is found to be associated with purine nucleoside phosphorylase (PNP) deficiency.
5-Hydroxy-N-formylkynurenine
A non-proteinogenic alpha-amino acid that is 5-hydroxykynurenine bearing an N-formyl substituent.
4a,4b-dimethylhexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone
A member of the class of cyclobutadipyrimidines that is hexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone carrying two additional methyl substituents at positions 4a and 4b.
Hypoxanthine, 9-(2-deoxy-beta-D-erythro-pentofuranosyl)-
N-acetyl-S-benzyl-L-cysteine(1-)
An S-substituted N-acetyl-L-cysteinate that is the conjugate base of N-acetyl-S-benzyl-L-cysteine resulting from the deprotonation of the carboxy group; major species at pH 7.3.
3'-Deoxyinosine
3'-Deoxyinosine 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].
6-(2-chloro-1-hydroxy-2-phenylethyl)-5,6-dihydropyran-2-one
(2s)-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)amino]-4-(c-hydroxycarbonimidoyl)butanoic acid
10-ethenyl-8-hydroxy-9-methylbenzo[f]chromen-3-one
(6r)-6-[(1r,2r)-2-chloro-1-hydroxy-2-phenylethyl]-5,6-dihydropyran-2-one
2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid
2-amino-4-{5-hydroxy-2-[(hydroxymethylidene)amino]phenyl}-4-oxobutanoic acid
2-hydroxy-3-methylanthraquinone; me ether
{"Ingredient_id": "HBIN005746","Ingredient_name": "2-hydroxy-3-methylanthraquinone; me ether","Alias": "NA","Ingredient_formula": "C16H12O3","Ingredient_Smile": "NA","Ingredient_weight": "252.26","OB_score": "NA","CAS_id": "17241-42-8","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "8619","PubChem_id": "NA","DrugBank_id": "NA"}
8-chlorogoniodiol
{"Ingredient_id": "HBIN013688","Ingredient_name": "8-chlorogoniodiol","Alias": "NA","Ingredient_formula": "C13H13ClO3","Ingredient_Smile": "C1C=CC(=O)OC1C(C(C2=CC=CC=C2)Cl)O","Ingredient_weight": "252.69 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "3555","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "10988787","DrugBank_id": "NA"}
8-hydroxy-5,6,7-trimethoxycoumarin
{"Ingredient_id": "HBIN013764","Ingredient_name": "8-hydroxy-5,6,7-trimethoxycoumarin","Alias": "NA","Ingredient_formula": "C12H12O6","Ingredient_Smile": "COC1=C(C(=C(C2=C1C=CC(=O)O2)O)OC)OC","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10785","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
9-hydroxycanthin-6-one 3-n-oxide
{"Ingredient_id": "HBIN014119","Ingredient_name": "9-hydroxycanthin-6-one 3-n-oxide","Alias": "NA","Ingredient_formula": "C14H8N2O3","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "9886","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
