Exact Mass: 172.0515704
Exact Mass Matches: 172.0515704
Found 500 metabolites which its exact mass value is equals to given mass value 172.0515704,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Sulfanilamide
Sulfanilamide is only found in individuals that have used or taken this drug. It is a molecule containing the sulfonamide functional group attached to an aniline. [Wikipedia]Sulfanilamide is a competitive inhibitor of bacterial enzyme dihydropteroate synthetase. This enzyme normally uses para-aminobenzoic acid (PABA) for synthesizing the necessary folic acid. The inhibited reaction is normally necessary in these organisms for the synthesis of folic acid. Without it, bacteria cannot replicate. D - Dermatologicals > D06 - Antibiotics and chemotherapeutics for dermatological use > D06B - Chemotherapeutics for topical use > D06BA - Sulfonamides J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01E - Sulfonamides and trimethoprim > J01EB - Short-acting sulfonamides C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D000890 - Anti-Infective Agents > D013424 - Sulfanilamides CONFIDENCE standard compound; INTERNAL_ID 1022 KEIO_ID S016
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
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
sulfanilamide
D - Dermatologicals > D06 - Antibiotics and chemotherapeutics for dermatological use > D06B - Chemotherapeutics for topical use > D06BA - Sulfonamides J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01E - Sulfonamides and trimethoprim > J01EB - Short-acting sulfonamides C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D000890 - Anti-Infective Agents > D013424 - Sulfanilamides CONFIDENCE standard compound; INTERNAL_ID 576; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3370; ORIGINAL_PRECURSOR_SCAN_NO 3366 CONFIDENCE standard compound; INTERNAL_ID 576; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3389; ORIGINAL_PRECURSOR_SCAN_NO 3387 CONFIDENCE standard compound; INTERNAL_ID 576; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3366; ORIGINAL_PRECURSOR_SCAN_NO 3363 CONFIDENCE standard compound; INTERNAL_ID 576; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3385; ORIGINAL_PRECURSOR_SCAN_NO 3381 CONFIDENCE standard compound; INTERNAL_ID 576; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3372; ORIGINAL_PRECURSOR_SCAN_NO 3369 CONFIDENCE standard compound; INTERNAL_ID 576; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3376; ORIGINAL_PRECURSOR_SCAN_NO 3373 CONFIDENCE standard compound; UCHEM_ID 4195
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.
(R)-(-)-(2,2-DIMETHYL-[1,3]-DIOXOLAN-4-YL)-METHYLAMINE
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
DIHYDRO-1,3-DIMETHYL-2-THIOXO-4,6(1H,5H)-PYRIMIDINEDIONE
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
1,2,3-Thiadiazole-5-carboxylicacid,4-(1-methylethyl)-(9CI)
[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
2,6-DIFLUORO-N-HYDROXY-BENZAMIDINE
C7H6F2N2O (172.04481699999997)
5-Amino-2-mercapto-1-methyl-1H-imidazole-4-carboxamide
nicotinamide chloromethylate
TRIA-662 (1-Methylnicotinamide chloride) is an endogenous metabolite. TRIA-662 shows antithrombotic and anti-inflammatory activities[1].
1-(4-pyridinyl)-1H-pyrrole-2-carbaldehyde(SALTDATA: FREE)
3S-(3a,3a,6a)]-Hexahydrofuro[2,3-b]furan-3-ol Acetate
N-Hydroxybenzenecarboximidamide hydrochloride (1:1)
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
3-Carboxy-alpha,alpha-difluorotoluene, 3-Carboxybenzal fluoride
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
4(1H)-Pyrimidinone,2,3-dihydro-5-(2-hydroxyethyl)-2-thioxo-
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)
3-Methyl-[1,2,4]thiadiazole-5-carboxylic acid ethyl ester
(1R,2R)-trans-1,2-Cyclopentanediamine dihydrochloride
(2,3-Difluoro-4-methylphenyl)boronic acid
C7H7BF2O2 (172.05071360000002)
4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylic acid
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
1H-Imidazole-4-carboxylicacid, 2,3-dihydro-3-methyl-2-thioxo-, methyl ester
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].
(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.
(2E,4E)-2,4-dihydroxy-5-methyl-6-oxohexa-2,4-dienoic acid
(2Z,4E)-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoic acid
(2Z,4E)-4-hydroxy-6-methoxy-6-oxohexa-2,4-dienoic acid
(5S)-5-amino-6-hydroxy-2,6-dioxohexane-1-diazonium
2-Oxohept-4-ene-1,7-dioic acid
An oxo dicarboxylic acid that is 2-oxohept-4-ene in which the two terminal methyl groups are replaced by carboxy groups.
6-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one
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.
(3Z,5E)-4,6-dihydroxy-5-methyl-2-oxohexa-3,5-dienoic acid
(2S)-2-isopropyl-3-oxosuccinate(2-)
A dicarboxylic acid dianion obtained by removal of a proton from both carboxy groups of (2S)-2-isopropyl-3-oxosuccinic acid.
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.