Exact Mass: 190.0430054

CONFIDENCE standard compound; INTERNAL_ID 2518 CONFIDENCE standard compound; INTERNAL_ID 8294 CONFIDENCE standard compound; INTERNAL_ID 37 D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens

Carglumic acid

(2S)-2-(Carbamoylamino)pentanedioic acid

Carglumic acid is an orphan drug used for the treatment of hyperammonaemia in patients with N-acetylglutamate synthase deficiency. This rare genetic disorder results in elevated blood levels of ammonia, which can eventually cross the blood-brain barrier and cause neurologic problems, cerebral edema, coma, and death. Carglumic acid was approved by the U.S. Food and Drug Administration (FDA) on 18 March 2010. A - Alimentary tract and metabolism > A16 - Other alimentary tract and metabolism products > A16A - Other alimentary tract and metabolism products > A16AA - Amino acids and derivatives C78275 - Agent Affecting Blood or Body Fluid KEIO_ID C078

3-Dehydroquinic acid

(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid

3-Dehydroquinic acid belongs to the class of organic compounds known as alpha-hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon. 3-Dehydroquinic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). In most organisms, 3-dehydroquinic acid is synthesized from D-erythrose-4-phosphate in two steps. However, archaea genomes contain no orthologs for the genes that encode these first two steps. Instead, archaeabacteria appear to utilize an alternative pathway in which 3-dehydroquinic acid is synthesized from 6-deoxy-5-ketofructose-1-phosphate and L-aspartate-semialdehyde. These two compounds are first condensed to form 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate, which cyclizes to 3-dehydroquinic acid. From 3-dehydroquinic acid and on to chorismate, the archaeal pathway appears to be identical to the bacterial pathway. In most organisms, 3-dehydroquinate is synthesized from D-erythrose-4-phosphate in two steps . However, the genomes of the archaea contain no orthologs for the genes that encode these first two steps. Instead, archaeabacteria appear to utilize an alternative pathway in which 3-dehydroquinate is synthesized from 6-deoxy-5-ketofructose-1-phosphate and L-aspartate-semialdehyde . These two compounds are first condensed to form 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate , which cyclizes to 3-dehydroquinate . From 3-dehydroquinate and on to chorismate , the archaeal pathway appears to be identical to the bacterial pathway [HMDB]. 3-Dehydroquinate is found in many foods, some of which are allium (onion), cashew nut, american cranberry, and common wheat.

Naphthazarin

InChI=1\C10H6O4\c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10\h1-4,11-12

A naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups. D000970 - Antineoplastic Agents

4-Hydroxy-4-methyl-2-oxoadipate

4-Hydroxy-4-methyl-2-oxohexanedioic acid

3,5-Dihydroxy-1,4-naphthoquinone

4-Hydroxy-2-oxoheptanedioic acid

2,4-dihydroxy-2-heptenedioc acid

2,4-Dihydroxyhept-2-enedioic acid

L-alpha-Amino-gamma-oxalylaminobutyric acid

2-Amino-4-((carboxycarbonyl)amino)butanoic acid, (2S)-

A monocarboxylic acid amide obtained by the formal condensation of the amino group at position 4 of L-2,4-diaminobutyric acid with the carboxy group of oxalic acid.

7-Ethoxycoumarin

7-ethoxy-2H-1-benzopyran-2-one

7-Ethoxycoumarin is a substrate for cytochrome P450(CYP450) and has been used in the functional characterization of various CYPs[1]. 7-Ethoxycoumarin is a substrate for cytochrome P450(CYP450) and has been used in the functional characterization of various CYPs[1].

1,2-Dihydroxy-7-hydroxymethylnaphthalene

1,2,3,4-Tetrahydro-4-oxo-1-naphthoic acid

1-Naphthalenecarboxylicacid, 1,2,3,4-tetrahydro-4-oxo-

2-Keto-5-epi-valiolone

Coixinden A

3,5-Dimethoxy-1H-inden-1-one

Constituent of Coix lacrima-jobi variety ma-yuen. Coixinden A is found in tea, alcoholic beverages, and coffee and coffee products. Coixinden A is found in alcoholic beverages. Coixinden A is a constituent of Coix lacrima-jobi var. ma-yuen.

Ayapin

2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

Ayapin belongs to coumarins and derivatives class of compounds. Those are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Ayapin is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ayapin can be found in sunflower, which makes ayapin a potential biomarker for the consumption of this food product.

8H-1,3-Dioxolo[4,5-h][1]benzopyran-8-one

8H-1,3-dioxolo[4,5-H][1]Benzopyran-8-one, 9ci

8H-1,3-Dioxolo[4,5-h][1]benzopyran-8-one is found in green vegetables. 8H-1,3-Dioxolo[4,5-h][1]benzopyran-8-one is a constituent of Apium graveolens. Constituent of Apium graveolens. 8H-1,3-Dioxolo[4,5-h][1]benzopyran-8-one is found in green vegetables.

Avenalumic acid

(2E,4E)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid

Avenalumic acid is found in cereals and cereal products. Avenalumic acid is a constituent of oats (Avena sativa). Constituent of oats (Avena sativa). Avenalumic acid is found in oat and cereals and cereal products.

L-beta-aspartyl-L-glycine

2-Amino-3-[(carboxymethyl)-C-hydroxycarbonimidoyl]propanoate

L-beta-aspartyl-l-glycine is a proteolytic breakdown product of larger proteins. It belongs to the family of Acyl Glycines. These are organic compounds containing a glycine residue with the N-atom attached to another moiety through an N-ester bond. It is found in urine (PMID: 3782411). A dipeptide found in urine (PMID: 3782411). This is a proteolytic breakdown product of larger proteins. [HMDB]

Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate

Methyl (2E,8E)-10-hydroxydeca-2,8-dien-4,6-diynoic acid

Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate is found in mushrooms. Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate is isolated from Camarophyllus virgineus (snowy waxcap). Isolated from Camarophyllus virgineus (snowy waxcap). Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate is found in mushrooms.

Coumarin-4-carboxylic acid

2-Oxo-2H-chromene-4-carboxylic acid

Coumarin-4-carboxylic acid is found in herbs and spices. Coumarin-4-carboxylic acid occurs in Salvia triloba (Greek sage). Occurs in Salvia triloba (Greek sage). Coumarin-4-carboxylic acid is found in tea and herbs and spices.

7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one

7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one is found in green vegetables. 7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one is a constituent of Rheum sp. (rhubarb). Constituent of Rheum species (rhubarb). 7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one is found in green vegetables.

7-Methoxy-6-methyl-2H-1-benzopyran-2-one

7-Methoxy-6-methyl-2H-1-benzopyran-2-one is found in herbs and spices. 7-Methoxy-6-methyl-2H-1-benzopyran-2-one is a constituent of Trachyspermum roxburghianum (Bishops weed). Constituent of Trachyspermum roxburghianum (Bishops weed). 7-Methoxy-6-methyl-2H-1-benzopyran-2-one is found in herbs and spices.

(S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone

5-hydroxy-2-methyl-1,2,3,4-tetrahydronaphthalene-1,4-dione

(S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone is found in nuts. (S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone is a constituent of Juglans nigra (black walnut). Constituent of Juglans nigra (black walnut). (S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone is found in nuts.

6-Formylumbelliferone

7-hydroxy-2-oxo-2H-chromene-6-carbaldehyde

6-Formylumbelliferone is found in citrus. 6-Formylumbelliferone is a constituent of Citrus medica (citron). Constituent of Citrus medica (citron). 6-Formylumbelliferone is found in citrus.

Aspartyl-Glycine

3-Amino-3-[(carboxymethyl)-C-hydroxycarbonimidoyl]propanoate

Aspartyl-Glycine is a dipeptide composed of aspartate and glycine. 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.

Nitroxoline

Nitroxoline, potassium salt

Nitroxoline is only found in individuals that have used or taken this drug. It is a urinary antibacterial agent active against susceptible gram-positive and gram-negative organisms commonly found in urinary tract infections. It is a fluorquinolone that is active against bacterial gyrases.This drug may also have antitumor activity by inhibition of ype 2 methionine aminopeptidase (MetAP2) protein which is involved in angiogenesis. Its antibacterial activity may stem from the metal ion complexation vital for bacterial growth. C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use D000890 - Anti-Infective Agents > D000935 - Antifungal Agents

Glycyl-Aspartate

2-[(2-Amino-1-hydroxyethylidene)amino]butanedioate

Glycyl-Aspartate is a dipeptide composed of glycine and aspartate. 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.

5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal

(2E)-5-(Methylsulphanyl)-2-[(methylsulphanyl)methyl]pent-2-enal

C8H14OS2 (190.04860340000002)

5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal is found in garden tomato. 5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal is a flavouring ingredient and antioxidant. 5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal is present in tomato juice and hydrolysed vegetable protein. 5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal is a flavouring ingredient and antioxidant. It is found in tomato juice and hydrolysed vegetable protein.

2-Hydroxy-2-(2-oxopropyl)butanedioic acid

2-Hydroxy-2-(2-oxopropyl)butanedioic acid 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.

N-carbamoylglutamic Acid

2-[(C-hydroxycarbonimidoyl)amino]pentanedioic acid

N-carbamoylglutamic Acid, also known as N-Carbamoylglutamate, is classified as a glutamic acid or a Glutamic acid derivative. Glutamic acids are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-carbamoylglutamic Acid is considered to be soluble (in water) and acidic

2-O-Methylascorbic acid

(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-methoxy-2,5-dihydrofuran-2-one

C7H10O6 (190.047736)

2-O-Methylascorbic acid (2-O-MA) is a derivative of vitamin C (ascorbic acid). The enzyme catechol-O-methyltransferase catalyzes the methylation of L-ascorbic acid into 2-O-methylascorbic acid (PMID: 7129800). 2-O-Methylascorbic acid belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. 2-O-Methylascorbic acid has been identified in urine and was found to be higher in older women than in younger women (PMID: 28813537).

1,1'-Oxalyldiimidazole

bis(1H-imidazol-1-yl)ethane-1,2-dione

C8H6N4O2 (190.0490736)

4-(Trifluoromethyl)benzoic acid

alpha,alpha,alpha-Trifluoro-p-toluic acid

C8H5F3O2 (190.0241626)

Chromocarb

4-oxo-4H-1-Benzopyran-2-carboxylic acid

C78272 - Agent Affecting Nervous System > C29698 - Antispasmodic Agent

4-Methyl-1-homopiperazinedithiocarboxylic acid

C7H14N2S2 (190.0598364)

1-Nitro-3,5-dinitroso-1,3,5-triazinane

Hexahydro-1,3-dinitroso-5-nitro-1,3,5-triazine

C3H6N6O4 (190.0450516)

5,8-Dihydroxy-1,4-naphthoquinone

5,8-dihydroxy-1,4-dihydronaphthalene-1,4-dione

D000970 - Antineoplastic Agents

KBio1_001356

2(1H)-Benzopyran-2-one, 7-methoxy-4-methyl

7-methoxy-4-methyl-1-benzopyran-2-one is a member of coumarins.

relative retention time with respect to 9-anthracene Carboxylic Acid is 0.928 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.924

6,8-DIMETHYL-4-HYDROXYCOUMARIN

5-benzoyloxolan-2-one

2,4,6-decatriynedioic acid, 9CI|Deca-2,4,6-triin-disaeure|Decatriin-2,4,6-dicarbonsaeure-1,10|Octatriin-1,3,5-dicarbonsaeure-1,8

SCHEMBL10701975

7-Formylcyclopenta[c]pyran-4-carboxylic acid

2,8-dihydroxy-1,4-naphthoquinone

8-methoxy-4-methylcoumarin

5-hydroxy-7-(prop-2-en-(E)-ylidene)-7,7a-dihydro-2H-cyclopenta[b]pyran-6-one

ACMC-20n6bh

5-Hydroxy-2,7-dimethyl-4H-1-benzopyran-4-one

7-Methyl-1,4,5-naphthalenetriol

2,5-Dihydroxynaphthalene-1,4-dione

7-Methyldihydrojuglone

C11H10O3

Methyl 7-methylcyclopenta[c]pyran-4-carboxylate

6,7-Methylendioxychromon

5-Acetyl-7-methoxybenzofuran

8-Hydroxy-3,4-dimethyl-1H-2-benzopyran-1-one

2,8-Decadiene-4,6-diynedioic acid-(E,E)-form|Deca-2t,8t-dien-4,6-diindisaeure|deca-2t,8t-diene-4,6-diynedioic acid|Decadien-2t,8t-diin-4,6-dicarbonsaeure-1,10|Decadien-2t,8t-diin-4,6-disaeure-1,10

C6H11ClN4O (190.06213459999998)

Girolline

A natural product found in Cymbastela cantharella and Axinella brevistyla.

L-Glutamic acid-??-methylamide

8-methoxy-2-methyl-4H-1-benzopyran-4-one

11-methoxyviburtinal

4,8-dihydroxy-6-methyl-4H-naphthalen-1-one

3,5-dimethyl-7-carboxybenzofuran

SCHEMBL10795110

2-acetoxycinnamaldehyde

SCHEMBL6699487

Dealanylalahopcin

Tetrahydro-thiopyran-2,6-dicarbonsaeure|tetrahydro-thiopyran-2,6-dicarboxylic acid

C7H10O4S (190.029978)

5-Methoxy-2-methyl-4H-chromen-4-one

1-(5-Benzofuranyl)-2-hydroxy-1-propanone

CHEMBL400450

8-formyl-7-hydroxycoumarin

2-Amino-5-methyl-4-phenylthiazole

C10H10N2S (190.056466)

2-[(2-methylsulfanyl)ethyl]maleate

C7H10O4S (190.029978)

4-Nitroquinoline-N-oxide

Ureidoglutaric acid

4-Nitroquinoline 1-oxide

D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens

3-(Trifluoromethyl)benzoic acid

3-(trifluoromethyl)-Benzoic acid

C8H5F3O2 (190.0241626)

CONFIDENCE standard compound; INTERNAL_ID 531; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4456; ORIGINAL_PRECURSOR_SCAN_NO 4452 CONFIDENCE standard compound; INTERNAL_ID 531; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4463; ORIGINAL_PRECURSOR_SCAN_NO 4461 CONFIDENCE standard compound; INTERNAL_ID 531; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4428; ORIGINAL_PRECURSOR_SCAN_NO 4426 CONFIDENCE standard compound; INTERNAL_ID 531; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4454; ORIGINAL_PRECURSOR_SCAN_NO 4453 CONFIDENCE standard compound; INTERNAL_ID 531; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4452; ORIGINAL_PRECURSOR_SCAN_NO 4451 CONFIDENCE standard compound; INTERNAL_ID 531; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4437; ORIGINAL_PRECURSOR_SCAN_NO 4436

4-nitroquinoline 1-oxide_major

Asp Gly

Gly Asp

5-methyl-4-phenyl-2-thiazolamine

5-Methyl-4-phenyl-1,3-thiazol-2-amine

C10H10N2S (190.056466)

b-Asp-Gly

L-β-aspartyl-L-glycine

4-hydroxy-2-oxo-Heptanedioic acid

Nitroxoline

5-Nitroks;5-Nitrox;5-Nitroxine;5-NOK;Nitroxolina [inn-spanish];Nitroxolinum [inn-latin]