Exact Mass: 157.9901

1,4-naphtoquinone, also known as 1,4-naphthalenedione or 1,4-dihydro-1,4-diketonaphthalene, is a member of the class of compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). 1,4-naphtoquinone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1,4-naphtoquinone can be synthesized from naphthalene. 1,4-naphtoquinone is also a parent compound for other transformation products, including but not limited to, 2,3-dimethoxynaphthalene-1,4-dione, alisiaquinone A, and 1,4-naphthoquinone-2-carboxylic acid. 1,4-naphtoquinone can be found in liquor, which makes 1,4-naphtoquinone a potential biomarker for the consumption of this food product. 1,4-naphtoquinone is a non-carcinogenic (not listed by IARC) potentially toxic compound. CONFIDENCE standard compound; INTERNAL_ID 18 1,4-Naphthoquinone is a potential pharmacophore for inhibition of both MAO (monoamine oxidase) and DNA topoisomerase activities, this latter associated with antitumor activity[1].

Dihydroorotic acid

(S)-2,6-dioxo-hexahydro-Pyrimidine-4-carboxylic acid

4,5-Dihydroorotic acid, also known as dihydroorotate or hydroorotate is a pyrimidinemonocarboxylic acid that results from the base-catalysed cyclisation of N-alpha-carbethoxyasparagine. It is classified as a secondary amide, a monocarboxylic acid, a pyrimidinemonocarboxylic acid and a N-acylurea. 4,5-Dihydroorotic acid is a derivative of orotic acid which serves as an intermediate in pyrimidine biosynthesis. 4,5-Dihydroorotic acid exists in all living species, ranging from bacteria to plants to humans. 4,5-Dihydroorotic acid is synthesized by the enzyme known as Dihydroorotase (EC 3.5.2.3) which converts carbamoyl aspartic acid into 4,5-dihydroorotic acid as part of the de novo pyrimidine biosynthesis pathway (PMID: 13163076). 4,5-Dihydroorotic acid is also a substrate for the enzyme known as dihydroorotate dehydrogenase (DHODH). In mammalian species, DHODH catalyzes the fourth step in the de novo pyrimidine biosynthesis pathway, which involves the ubiquinone-mediated oxidation of dihydroorotate to orotate and the reduction of flavin mononucleotide (FMN) to dihydroflavin mononucleotide (FMNH2). Inhibition of DHODH activity with teriflunomide (an immunomodulatory drug) or expression with RNA interference results in reduced ROS generation and consequent apoptosis of transformed skin and prostate epithelial cells. Mutations in the DHOD gene have been shown to cause Miller syndrome, also known as Genee-Wiedemann syndrome, Wildervanck-Smith syndrome or post-axial acrofacial dystosis (PMID: 19915526). 4,5-Dihydroorotic acid is a substrate of the enzyme orotate reductase [EC 1.3.1.14], which is part of the pyrimidine metabolism pathway. (KEGG) Dihydroorotate is oxidized by Dihydroorotate dehydrogenases (DHODs) to orotate. These dehydrogenases use their FMN (flavin mononucleotide) prosthetic group to abstract a hydride equivalent from C6 to deprotonate C5 [HMDB] L-Dihydroorotic acid can reversibly hydrolyze to yield the acyclic L-ureidosuccinic acid by dihydrowhey enzyme[1].

2-Hydroxymuconate

(2E,4Z)-2-hydroxymuconic acid

4-Oxalocrotonate

(Z)-5-oxohex-2-enedioic acid

2-Maleylacetate

(2Z)-4-oxohex-2-enedioic acid

This compound belongs to the family of Medium-chain Keto Acids and Derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain

5-Chloro-3-methylcatechol

ACMC-20mifi

(2E,4Z)-3-hydroxyhexa-2,4-dienedioic acid

L-5-carboxymethylhydantoin

2-(2,5-dioxoimidazolidin-4-yl)acetic acid

2-Methylene-4-oxopentanedioic acid

2-Methylidene-4-oxopentanedioic acid

2-Oxo-4-methylenepentanedioic acid is found in nuts. 2-Oxo-4-methylenepentanedioic acid is found in peanut (Arachis hypogaea).

Ibotenic acid

2-amino-2-(3-hydroxy-1,2-oxazol-5-yl)acetic acid

D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018690 - Excitatory Amino Acid Agonists D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins Ibotenic acid has agonist activity at both the N-methyl-D-aspartate (NMDA) and trans-ACPD or metabolotropic quisqualate (Qm) receptor sites. Ibotenic acid has agonist activity at both the N-methyl-D-aspartate (NMDA) and trans-ACPD or metabolotropic quisqualate (Qm) receptor sites.

1,2-Naphthoquinone

1,2-Dihydro-1,2-diketo-naphthalene

Mustard gas

1-chloro-2-[(2-chloroethyl)sulfanyl]ethane

C4H8Cl2S (157.9724)

D011042 - Poisons > D002619 - Chemical Warfare Agents > D009151 - Mustard Gas D009676 - Noxae > D011042 - Poisons > D002619 - Chemical Warfare Agents D003879 - Dermatologic Agents

1,2-Bis(chloromethoxy)ethane

Ethane,1,2-bis(chloromethoxy)-

C4H8Cl2O2 (157.9901)

5-(dihydroxymethyl)-2-furoic acid

5-chlorohydroxyquinone

5-Chloro-2-hydroxy-p-benzoquinone

C6H3ClO3 (157.9771)

Sodium 2-methylprop-2-ene-1-sulfonate

C4H7NaO3S (158.0014)

Saran

C4H5Cl3 (157.9457)

D001697 - Biomedical and Dental Materials

2-Chloro-6-hydroxy-1,4-benzoquinone

C6H3ClO3 (157.9771)

1,4-Naphthoquinone

1,4-Naphthoquinone, 97\\% (dry wt.), cont. up to 5\\% water

1,4-naphthoquinone appears as yellow needles or brownish green powder with an odor of benzoquinone. (NTP, 1992) 1,4-naphthoquinone is the parent structure of the family of 1,4-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 4 of the naphthalene ring. Derivatives have pharmacological properties. It derives from a hydride of a naphthalene. 1,4-Naphthoquinone is a natural product found in Juglans nigra and Juglans regia with data available. 1,4-Naphthoquinone or para-naphthoquinone is an organic compound derived from naphthalene. Several isomeric naphthoquinones are known, notably 1,2-naphthoquinone. 1,4-Naphthoquinone forms volatile yellow triclinic crystals and has a sharp odor similar to benzoquinone. It is almost insoluble in cold water, slightly soluble in petroleum ether, and more soluble in polar organic solvents. In alkaline solutions it produces a reddish-brown color. Vitamin K is a derivative of 1,4-naphthoquinone. It is a planar molecule with one aromatic ring fused to a quinone subunit. Naphthalene is a constituent of jet fuel, diesel fuel and cigarette smoke. It is also a byproduct of incomplete combustion and hence is an ubiquitous environmental pollutant. The typical air concentration of naphthalene in cities is about 0.18 ppb. 1,4-Naphthoquinone is a potential pharmacophore for inhibition of both MAO (monoamine oxidase) and DNA topoisomerase activities, this latter associated with antitumor activity[1].

Zymonic acid

2,5-Dihydro-4-hydroxy-2-methyl-5-oxo-2-furancarboxylic acid, 9ci

Zymonic acid is used as a flavour constituent for confectionery and tobacc

L-Dihydroorotic acid

(4S)-2,6-dioxo-1,3-diazinane-4-carboxylic acid

L-Dihydroorotic acid, also known as (S)-4,5-dihydroorotate or dihydro-L-orotate, belongs to the class of organic compounds known as 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), or a derivative thereof. 4,5-Dihydroorotic acid is a derivative of orotic acid which serves as an intermediate in pyrimidine biosynthesis. L-Dihydroorotic acid is a drug. L-Dihydroorotic acid exists in all living species, ranging from bacteria to humans. Within humans, L-dihydroorotic acid participates in a number of enzymatic reactions. In particular, L-dihydroorotic acid can be biosynthesized from ureidosuccinic acid; which is catalyzed by the enzyme cad protein. In addition, L-dihydroorotic acid and quinone can be converted into orotic acid through the action of the enzyme dihydroorotate dehydrogenase (quinone), mitochondrial. In humans, L-dihydroorotic acid is involved in the metabolic disorder called the beta-ureidopropionase deficiency pathway. Outside of the human body, L-dihydroorotic acid has been detected, but not quantified in several different foods, such as black chokeberries, vanilla, sweet basils, soy beans, and broad beans. L-Dihydroorotic acid is an intermediate in the metabolism of Pyrimidine. It is a substrate for Dihydroorotate dehydrogenase (mitochondrial). [HMDB]. L-Dihydroorotic acid is found in many foods, some of which are lemon balm, eggplant, arrowhead, and european cranberry. L-Dihydroorotic acid can reversibly hydrolyze to yield the acyclic L-ureidosuccinic acid by dihydrowhey enzyme[1].

Dimethyldithiophosphate

O,O-Dimethyl phosphorodithioate, sodium salt dihydrate

C2H7O2PS2 (157.9625)

Dimethyldithiophosphate, also known as O,O-dimethyldithiophosphate, O,O-dimethyl phosphorodithioate, copper (+1) salt or O,O-dimethyldithiophosphoric acid, is classified as a member of the phosphorodithioic acid O,O-diesters. Phosphorodithioic acid O,O-diesters are organooxygen compounds that contain a phosphorodithioic acid, which is O,O-disubstituted by an organyl group. Dimethyldithiophosphate is considered to be slightly soluble (in water) and acidic. (ChemoSummarizer)

1-(1-Chloroethyl)-4-fluorobenzene

L-2-Methylthiazolidine-4-carboxylic acid

C8H8ClF (158.0299)

Benzenesulfonic acid

Benzenesulfonic acid, magnesium salt

C6H6O3S (158.0038)

Phenylphosphonic acid

Phenylphosphonic acid, praseodymium (3+) salt (3:2), dihydrate

C6H7O3P (158.0133)

Calcium acetate

Acetic acid, calcium salt (2:1)

C4H6CaO4 (157.9892)

It is used in foods as a firming agent, acidity regulator, sequestrant, stabiliser and thickener, and nutrient supplement (Ca source). It is used as an acidifier/preservative in bread, and in some gelling mixtures. Calcium acetate is a food additive, mainly in candy products.; Calclacite is a name for calcium acetate chloride pentahydrate, which is treated as mineral species but possess anthropogenic origin.; Patients with advanced renal insufficiency (creatinine clearance less than 30 ml/min) exhibit phosphate retention and some degree of hyperphosphatemia. The retention of phosphate plays a pivotal role in causing secondary hyperparathyroidism associated with osteodystrophy, and soft-tissue calcification. The mechanism by which phosphate retention leads to hyperparathyroidism is not clearly delineated. Therapeutic efforts directed toward the control of hyperphosphatemia include reduction in the dietary intake of phosphate, inhibition of absorption of phosphate in the intestine with phosphate binders, and removal of phosphate from the body by more efficient methods of dialysis. The rate of removal of phosphate by dietary manipulation or by dialysis is insufficient. Dialysis patients absorb 40\\% to 80\\% of dietary phosphorus. Therefore, the fraction of dietary phosphate absorbed from the diet needs to be reduced by using phosphate binders in most renal failure patients on maintenance dialysis. Calcium acetate when taken with meals combines with dietary phosphate to form insoluble calcium phosphate which is excreted in the feces. Maintenance of serum phosphorus below 6.0 mg/dl is generally considered as a clinically acceptable outcome of treatment with phosphate binders. Calcium acetate is highly soluble at neutral pH, making the calcium readily available for binding to phosphate in the proximal small intestine. It is used in foods as a firming agent, acidity regulator, sequestrant, stabiliser and thickener, and nutrient supplement (Ca source). It is used as an acidifier/preservative in bread, and in some gelling mixtures V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AE - Drugs for treatment of hyperkalemia and hyperphosphatemia D064449 - Sequestering Agents > D002614 - Chelating Agents

CONFIDENCE standard compound; INTERNAL_ID 1369; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1375; ORIGINAL_PRECURSOR_SCAN_NO 1374 CONFIDENCE standard compound; INTERNAL_ID 1369; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1393; ORIGINAL_PRECURSOR_SCAN_NO 1392 CONFIDENCE standard compound; INTERNAL_ID 1369; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1384; ORIGINAL_PRECURSOR_SCAN_NO 1383 CONFIDENCE standard compound; INTERNAL_ID 1369; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1391; ORIGINAL_PRECURSOR_SCAN_NO 1390 CONFIDENCE standard compound; INTERNAL_ID 1369; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1394; ORIGINAL_PRECURSOR_SCAN_NO 1393 CONFIDENCE standard compound; INTERNAL_ID 1369; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1412; ORIGINAL_PRECURSOR_SCAN_NO 1411 CONFIDENCE standard compound; INTERNAL_ID 2388 CONFIDENCE standard compound; INTERNAL_ID 8695

2-chloro-5-methylbenzene-1,3-diol

2-(aminomethyl)-1,3-thiazole-4-carboxylic acid

C5H6N2O2S (158.015)

(Z)-5-(2,4-Hexadiynylidene)-2(5H)-furanone|(Z)-dehydromatricaria lactone|cis-dehydromatricaria lactone|Dehydromatricaria-lacton

3-Hydroxykojic acid

4-chloro-5-methylbenzene-1,3-diol

Dec-2t-en-4,6,8-triin-1-saeure|Dec-2t-en-4,6,8-triinsaeure|dec-2t-ene-4,6,8-triynoic acid|Deca-2t-en-4,6,8-triin-1-saeure|Decen-(2,trans)-triin-(4,6,8)-saeure-(1)|trans-Dec-2-en-4,6,8-triin-1-saeure

1-Decene-4,6,8-triyn-3-one-1?,2?-Epoxide

Muscazone

Me ester-(E)-2-Nonene-4,6,8-triynoic acid|methyl non-trans-2-ene-4,6,8-triynoate|Non-2-en-4,6,8-triin-1-saeuremethylester|Non-2t-en-4,6,8-triinsaeuremethylester|Non-trans-2-en-4,6,8-triinsaeuremethylester|trans-Non-2-en-4,6,8-triinsaeure-methylester

4-chloro-3-(hydroxymethyl)phenol

L-Dihydroorotic acid

(S)-dihydroorotic acid