Exact Mass: 172.0586052
Exact Mass Matches: 172.0586052
Found 500 metabolites which its exact mass value is equals to given mass value 172.0586052,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Menadione
Menadione is a synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted to active vitamin K2, menaquinone, after alkylation in vivo. -- Pubchem; Despite the fact that it can serve as a precursor to various types of vitamin K, menadione is generally not used as a nutritional supplement. Large doses of menadione have been reported to cause adverse outcomes including hemolytic anemia due to G6PD deficiency, neonatal brain or liver damage, or neonatal death in some cases. Moreover, menadione supplements have been banned by the FDA because of their high toxicity. It is sometimes called vitamin K3, although derivatives of naphthoquinone without the sidechain in the 3-position cannot exert all the functions of the K vitamins. Menadione is a vitamin precursor of K2 which utilizes alkylation in the liver to yield menaquinones (MK-n, n=1-13; K2 vitamers), and hence, is better classified as a provitamin. -- Wikipedia. B - Blood and blood forming organs > B02 - Antihemorrhagics > B02B - Vitamin k and other hemostatics > B02BA - Vitamin k D006401 - Hematologic Agents > D003029 - Coagulants > D006490 - Hemostatics D050299 - Fibrin Modulating Agents > D000933 - Antifibrinolytic Agents D018977 - Micronutrients > D014815 - Vitamins Prothrombogenic vitamin (synthetic) Menadione is a naphthoquinone that is converted into active vitamin K2 in the body. Menadione is a naphthoquinone that is converted into active vitamin K2 in the body.
Hydantoin-5-propionic acid
Hydantoin-5-propionic acid is a metabolite of histidine, urinary hydantoin-5-propionic acid occur in patients with disorders of folate/ vitamin B12 metabolism (PMID: 3760095). Folic acid non-dependent excessive formiminoglutamic aciduria (Figlu-uria) is an extremely rare disorder; treatment with oral folate supplements (15 mg/day) for 3 weeks failed to reduce urinary hydantoin-5-propionic acid (PMID: 8487495). A metabolite of histidine, urinary hydantoin-5-propionic acid occur in patients with disorders of folate/ vitamin B12 metabolism (PMID: 3760095) 5-Hydantoinpropionic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=5624-26-0 (retrieved 2024-07-01) (CAS RN: 5624-26-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
2-Hydroxyhepta-2,4-dienedioate
A dicarboxylic acid that is 2-hydroxyhepta-2,4-diene in which the two terminal methyl groups are replaced by carboxy groups (the 2Z,4E-geoisomer).
Methyl (Z)-2-decene-4,6,8-triynoate
Methyl (Z)-2-decene-4,6,8-triynoate occurs in Artemisia vulgaris (mugwort). Occurs in Artemisia vulgaris (mugwort)
2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid
A dihydroxy monocarboxylic acid that is 2,4-dihydroxy-2,4-hexadienoic acid bearing additional methyl and oxo substituents at positions 5 and 6 respectively.
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid is found in pulses. L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid is a amino acid from the roots of pea seedlings (Pisum species Amino acid from the roots of pea seedlings (Pisum subspecies). L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid is found in pulses.
Diethyl fumarate
Diethyl fumarate is a fungal growth inhibitor for tomato juice. Flavouring compound [Superscent] Diethyl fumarate is a decomposition product of Malathion (an insecticide). Diethyl fumarate is a reputed skin irritant. Diethyl fumarate can causes non-immunologic contact urticaria on skin[1][2].
3-Acetyl-2,7-naphthyridine
3-Acetyl-2,7-naphthyridine is found in fats and oils. 3-Acetyl-2,7-naphthyridine is an alkaloid from valerian (Valeriana officinalis). Alkaloid from valerian (Valeriana officinalis). 3-Acetyl-2,7-naphthyridine is found in tea, fats and oils, and herbs and spices.
4-Hydroxy-1H-indole-3-acetonitrile
4-Hydroxy-1H-indole-3-acetonitrile is found in brassicas. 4-Hydroxy-1H-indole-3-acetonitrile is present in rapeseed and in cooked Brassica vegetables as a glucosinolate decomposition product. 4-Hydroxy-1H-indole-3-acetonitrile is formed from 4-Hydroxyindol-3-ylmethyl glucosinolate
2-Octenedioic acid
2-Octenedioic acid is an unsaturated dicarboxylic acid found in the urine of persons with abnormal fatty acid metabolism, such as patients with Dicarboxylic aciduria (PMID 2094705, 2614263). [HMDB] 2-Octenedioic acid is an unsaturated dicarboxylic acid found in the urine of persons with abnormal fatty acid metabolism, such as patients with Dicarboxylic aciduria (PMID 2094705, 2614263).
cis-4-Octenedioic acid
cis-4-Octenedioic acid, also known as (Z)-4-octene-1,8-dioate, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. cis-4-Octenedioic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 4-Octenedioic acid have been found slightly elevated in the urine of persons with abnormal fatty acid metabolism (PMID 2094705) [HMDB]
trans-3-Octenedioic acid
trans-3-Octenedioic acid is a mono-unsaturated dicarboxylic acid and isomer of octenedioic acids. Octenedioic acids can be derived from the oxidation of oleic and linoleic acids and are a urinary metabolites occurring in patients with dicarboxylic aciduria.(PMID: 2271537) [HMDB] trans-3-Octenedioic acid is a mono-unsaturated dicarboxylic acid and isomer of octenedioic acids. Octenedioic acids can be derived from the oxidation of oleic and linoleic acids and are a urinary metabolites occurring in patients with dicarboxylic aciduria.(PMID: 2271537).
3-Isopropenylpentanedioic acid
3-Isopropenylpentanedioic acid is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") It is used as a food additive .
Ethyl 2,4-dioxohexanoate
Ethyl 2,4-dioxohexanoate is a flavouring ingredien Flavouring ingredient
2-Hydroxy-1-naphthaldehyde
CFL-137 is a potent KRasG12C inhibitor. CFL-137 shows an antiproliferative effect. CFL-137 shows anticancer activity. CFL-137 has the potential for the research of lung cancer[1].
3-dehydroshikimate
3-dehydro-shikimate is a member of the class of compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 3-dehydro-shikimate is soluble (in water) and a weakly acidic compound (based on its pKa). 3-dehydro-shikimate can be found in a number of food items such as pot marjoram, salmonberry, purple laver, and lichee, which makes 3-dehydro-shikimate a potential biomarker for the consumption of these food products. 3-dehydro-shikimate may be a unique E.coli metabolite.
2-chloro-5-imino-2,3,5,7a-tetrahydro-1H-pyrrolizin-7a-ol
menadione
A member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone which is substituted at position 2 by a methyl group. It is used as a nutritional supplement and for the treatment of hypoprothrombinemia. B - Blood and blood forming organs > B02 - Antihemorrhagics > B02B - Vitamin k and other hemostatics > B02BA - Vitamin k D006401 - Hematologic Agents > D003029 - Coagulants > D006490 - Hemostatics D050299 - Fibrin Modulating Agents > D000933 - Antifibrinolytic Agents D018977 - Micronutrients > D014815 - Vitamins Menadione is a naphthoquinone that is converted into active vitamin K2 in the body. Menadione is a naphthoquinone that is converted into active vitamin K2 in the body.
5-hydroxy-4-(hydroxymethyl)hexahydro-2H-cyclopenta[b]furan-2-one
2-Hydroxy-naphthaldehyde
CONFIDENCE standard compound; INTERNAL_ID 13 CFL-137 is a potent KRasG12C inhibitor. CFL-137 shows an antiproliferative effect. CFL-137 shows anticancer activity. CFL-137 has the potential for the research of lung cancer[1].
Drosophilin D (cis-Undeca-3,9,10-trien-5,7-diinsaeure)|Undeca-3c,9,10-trien-5,7-diinsaeure|undeca-3c,9,10-triene-5,7-diynoic acid
(1S,2R,5S,6R)-5,6-dihydroxy-2-methylcyclohex-3-enecarboxylic acid|massarigenin E
rel-(4R,5S)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-enone
2-{4-hydroxy-7-oxabicyclo[2.2.1]heptanyl}acetic acid
4,6-dihydroxy-6-(2-hydroxyethyl)cyclohex-2-en-1-one
5-Hepta-1,2-dien-4,6-diinyl-dihydro-furan-2-on|5-hepta-1,2-diene-4,6-diynyl-dihydro-furan-2-one|Nemotin
Drosophilin C (cis-Undec-3-en-5,7,10-triinsaeure)|Undec-3c-en-5,7,10-triinsaeure|undec-3c-ene-5,7,10-triynoic acid
3-Dehydroshikimic acid
A 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group.
(-)-Corey lactone diol
Ethyl maleate
Diethyl fumarate is a decomposition product of Malathion (an insecticide). Diethyl fumarate is a reputed skin irritant. Diethyl fumarate can causes non-immunologic contact urticaria on skin[1][2].
CIS-2-(METHOXYCARBONYL)CYCLOPENTANECARBOXYLIC ACID
(R)-(-)-(2,2-DIMETHYL-[1,3]-DIOXOLAN-4-YL)-METHYLAMINE
(4Z)-4-(ETHOXYMETHYLENE)ISOQUINOLINE-1,3(2H,4H)-DIONE
2,4-difluorobenzoic acid hydrazide
C7H6F2N2O (172.04481699999997)
2,4-DIFLUORO-N-HYDROXYBENZENECARBOXIMIDAMIDE
C7H6F2N2O (172.04481699999997)
2-(ISOPROPYLAMINO-METHYL)-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
3,4-DIFLUOROBENZOIC ACID HYDRAZIDE
C7H6F2N2O (172.04481699999997)
(1R,3S)-3-(Methoxycarbonyl)cyclopentanecarboxylic acid
2-(dimethylaminomethyl)-4-thiazolemethanol
C7H12N2OS (172.06703019999998)
1-(4-HYDROXYPHENYL)-3-(2,3,4-TRIMETHOXYPHENYL)-2-PROPEN-1-ONE
(R)-4-(3-ISOPROPOXYPHENYL)-1,3-DIMETHYL-1,2,3,6-TETRAHYDRO-PYRIDINE
[3-(Difluoromethyl)phenyl]boronic acid
C7H7BF2O2 (172.05071360000002)
(3aR,4R,7aR)-4-(hydroxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
2,6-DIFLUORO-N-HYDROXY-BENZAMIDINE
C7H6F2N2O (172.04481699999997)
5-Amino-2-mercapto-1-methyl-1H-imidazole-4-carboxamide
Ethyl 5-hydroxy-3,6-dihydro-2H-pyran-4-carboxylate
nicotinamide chloromethylate
TRIA-662 (1-Methylnicotinamide chloride) is an endogenous metabolite. TRIA-662 shows antithrombotic and anti-inflammatory activities[1].
2-methyl-N-(1,3,4-thiadiazol-2-yl)propane-1,2-diamine
1-(4-pyridinyl)-1H-pyrrole-2-carbaldehyde(SALTDATA: FREE)
3S-(3a,3a,6a)]-Hexahydrofuro[2,3-b]furan-3-ol Acetate
5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
N-Hydroxybenzenecarboximidamide hydrochloride (1:1)
1H-Benzimidazole-5-carbonitrile,2-amino-1-methyl-(9CI)
N-(4,5-dihydro-4-methyl-5-thioxo-1H-1,2,4-triazol-3-yl)-Acetamide
(2S)-2-[[2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL]AMINO]-3-METHYL-BUTANOATE
cis-1,2-cyclobutanedicarboxylic acid dimethyl ester
5-BROMO-3-HYDROXY-3-(2-OXOPROPYL)-1,3-DIHYDRO-2H-INDOL-2-ONE
2-(4-morpholino)ethyl isothiocyanate
C7H12N2OS (172.06703019999998)
Benzoic acid, 2,3-difluoro-, hydrazide (9CI)
C7H6F2N2O (172.04481699999997)
Pralidoxime chloride
D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002801 - Cholinesterase Reactivators C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist D020011 - Protective Agents > D000931 - Antidotes D004793 - Enzyme Reactivators
1,3-dihydro-imidazol-2-one-5-methoxymethyl-4-carboxylic acid
2-Difluoromethyl-benzeneboronic acid
C7H7BF2O2 (172.05071360000002)
trans-cyclobutane-dicarboxylic acid-(1.3)-dimethyl ester
3-deoxy-1,2-O-isopropylidene-α-D-erythro-pentodialdo-1,4-furanose aldehyde
4,5-difluoro-2-methylphenylboronic acid
C7H7BF2O2 (172.05071360000002)
(1R,2R)-trans-1,2-Cyclopentanediamine dihydrochloride
(2,3-Difluoro-4-methylphenyl)boronic acid
C7H7BF2O2 (172.05071360000002)
5,5-Dimethyl-2,4-dioxo-1,3-oxazolidine-3-carboxamide
2,3-Dihydro-1H-imidazo[1,2-a]pyridin-5-one hydrochloride
[4-(Difluoromethyl)phenyl]boronic acid
C7H7BF2O2 (172.05071360000002)
dimethyl 3-methyl-trans-1,2-cyclopropanedicarboxylate
5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-amine
Diethyl fumarate
A dieter obtained by the formal condensation of fumaric acid with ethanol. Diethyl fumarate is a decomposition product of Malathion (an insecticide). Diethyl fumarate is a reputed skin irritant. Diethyl fumarate can causes non-immunologic contact urticaria on skin[1][2].
4,7-Dioxooctanoic acid
A dioxo monocarboxylic acid that is caprylic acid with the two oxo groups at the 4- and 7-positions.
4,7-dihydroxyhexahydro-2-benzofuran-1(3H)-one
D009676 - Noxae > D000988 - Antispermatogenic Agents > D013089 - Spermatocidal Agents D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D020011 - Protective Agents > D016587 - Antimutagenic Agents D000970 - Antineoplastic Agents
5-Hydroxy-4-methoxy-5-(1-methylethyl)-2(5H)-furanone
D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins
(S)-2-Amino-3-(3-hydroxy-isoxazol-4-YL)propionic acid
2-Naphthoic acid
A naphthoic acid that is naphthalene carrying a carboxy group at position 2.
2-Acetamido-5-oxopentanoate
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Quinaldate
C10H6NO2- (172.03985160000002)
A quinolinemonocarboxylate that is the conjugate base of quinaldic acid; major species at pH 7.3.
(5S)-5-(carboxymethyl)-L-proline(1-)
An alpha-amino-acid anion that is the conjugate base of (2S,5S)-5-carboxymethylproline, obtained by deprotonation of the two carboxy groups and protonation of the endocyclic amino group.
(5S)-5-amino-6-hydroxy-2,6-dioxohexane-1-diazonium
Metronidazole(1+)
An organic cation resulting from the addition of a proton to metronidazole.
Hexahydro[1,2,4]triazino[5,6-E][1,2,4]triazine-3,6(2H,4H)-dione
Hydantoin-5-propionic acid
A imidazolidine-2,4-dione that is hydantoin substituted by a 2-carboxyethyl group at position 4.
3-(5-oxoisoxazolin-4-yl)-L-alanine
A member of the class of isoxazoles that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-4-yl group.
3-(5-oxoisoxazolin-2-yl)-L-alanine
A non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-2-yl group.
3-(5-oxoisoxazolin-4-yl)-L-alanine zwitterion
An amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of 3-(5-oxoisoxazolin-4-yl)-L-alanine; major species at pH 7.3.
3-(5-oxoisoxazolin-2-yl)-L-alanine zwitterion
An amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of 3-(5-oxoisoxazolin-2-yl)-L-alanine; major species at pH 7.3.
N-formimidoyl-L-glutamate(2-)
A dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-glutamic acid.
trans,trans-2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid
A 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid in which both double bonds adopt a trans-configuration.
cis,cis-2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid
A 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid in which both double bonds adopt a cis-configuration.
suberate(2-)
A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of suberic acid; major species at pH 7.3.