Exact Mass: 171.9952014
Exact Mass Matches: 171.9952014
Found 500 metabolites which its exact mass value is equals to given mass value 171.9952014,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Glycerol 3-phosphate
Glycerol 3-phosphate, also known as glycerophosphoric acid or alpha-glycerophosphorate, is a member of the class of compounds known as glycerophosphates. Glycerophosphates are compounds containing a glycerol linked to a phosphate group. Glycerol 3-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). Glycerol 3-phosphate can be found in a number of food items such as sacred lotus, common oregano, mixed nuts, and yautia, which makes glycerol 3-phosphate a potential biomarker for the consumption of these food products. Glycerol 3-phosphate can be found primarily in blood, feces, saliva, and urine, as well as in human prostate tissue. Glycerol 3-phosphate exists in all living species, ranging from bacteria to humans. In humans, glycerol 3-phosphate is involved in several metabolic pathways, some of which include cardiolipin biosynthesis cl(i-12:0/i-21:0/a-21:0/i-21:0), cardiolipin biosynthesis cl(i-12:0/a-25:0/i-13:0/i-12:0), cardiolipin biosynthesis cl(i-13:0/i-21:0/i-21:0/a-25:0), and cardiolipin biosynthesis cl(i-13:0/a-25:0/i-18:0/a-13:0). Glycerol 3-phosphate is also involved in several metabolic disorders, some of which include de novo triacylglycerol biosynthesis tg(i-24:0/19:0/16:0), de novo triacylglycerol biosynthesis TG(16:0/22:4(7Z,10Z,13Z,16Z)/16:1(9Z)), de novo triacylglycerol biosynthesis TG(18:0/18:3(9Z,12Z,15Z)/14:1(9Z)), and de novo triacylglycerol biosynthesis TG(18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z)/20:2(11Z,14Z)). Glycerol 3-phosphate is a chemical intermediate in the glycolysis metabolic pathway. It is commonly confused with the similarly named glycerate 3-phosphate or glyceraldehyde 3-phosphate. Glycerol 3-phosphate is produced from glycerol, the triose sugar backbone of triglycerides and glycerophospholipids, by the enzyme glycerol kinase. Glycerol 3-phospate may then be converted by dehydrogenation to dihydroxyacetone phosphate (DHAP) by the enzyme glycerol-3-phosphate dehydrogenase. DHAP can then be rearranged into glyceraldehyde 3-phosphate (GA3P) by triose phosphate isomerase (TIM), and feed into glycolysis. The glycerol 3-phosphate shuttle is used to rapidly regenerate NAD+ in the brain and skeletal muscle cells of mammals (wikipedia). Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID G072
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
p-Toluenesulfonic acid
p-Toluenesulfonic acid, also known as tosylate or para-toluene sulfonate, is a member of the class of compounds known as p-methylbenzenesulfonates. p-Methylbenzenesulfonates are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position. p-Toluenesulfonic acid is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). p-Toluenesulfonic acid (PTSA or pTsOH) or tosylic acid (TsOH) is an organic compound with the formula CH3C6H4SO3H. It is a white solid that is soluble in water, alcohols, and other polar organic solvents. The CH3C6H4SO2– group is known as the tosyl group and is often abbreviated as Ts or Tos. Most often, TsOH refers to the monohydrate, TsOH•H2O. It is a white solid that is soluble in water, alcohols, and other polar organic solvents (Wikipedia). CONFIDENCE standard compound; INTERNAL_ID 337; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2502; ORIGINAL_PRECURSOR_SCAN_NO 2501 CONFIDENCE standard compound; INTERNAL_ID 337; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2509; ORIGINAL_PRECURSOR_SCAN_NO 2508 CONFIDENCE standard compound; INTERNAL_ID 337; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2534; ORIGINAL_PRECURSOR_SCAN_NO 2533 CONFIDENCE standard compound; INTERNAL_ID 337; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2493; ORIGINAL_PRECURSOR_SCAN_NO 2492 CONFIDENCE standard compound; INTERNAL_ID 337; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2571; ORIGINAL_PRECURSOR_SCAN_NO 2570 CONFIDENCE standard compound; INTERNAL_ID 337; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2508; ORIGINAL_PRECURSOR_SCAN_NO 2507
beta-Glycerophosphoric acid
beta-Glycerophosphoric acid, also known as BGA or glycerol 2-phosphate, is a component of glycerolipid metabolism. It is formed in minor quanitites because the alpha glycerophosphorate is preferentially formed in this manner. beta-Glycerophosphoric acid is used as a biological buffer (Sigma-Aldrich). Glycerol-2-phosphate is a component of glycerolipid metabolism. It is formed in minor quanitites, as the alpha glycerophosphorate is preferentially formed in this manner. Also used as a biological buffer (Sigma-Aldrich) [HMDB] Acquisition and generation of the data is financially supported in part by CREST/JST.
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).
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.
Glycerophosphoric acid
Glycerol 3-phosphate is a chemical intermediate in the glycolysis metabolic pathway. It is commonly confused with the similarly named glycerate 3-phosphate or glyceraldehyde 3-phosphate. Glycerol 3-phosphate is produced from glycerol, the triose sugar backbone of triglycerides and glycerophospholipids, by the enzyme glycerol kinase. Glycerol 3-phospate may then be converted by dehydrogenation to dihydroxyacetone phosphate (DHAP) by the enzyme glycerol-3-phosphate dehydrogenase. DHAP can then be rearranged into glyceraldehyde 3-phosphate (GA3P) by triose phosphate isomerase (TIM), and feed into glycolysis. The glycerol 3-phosphate shuttle is used to rapidly regenerate NAD+ in brain and skeletal muscle cells of mammals (wikipedia). [HMDB]
Monomethyl phenylphosphonate
Monomethyl phenylphosphonate is a metabolite of Leptophos
3-Chloroperoxybenzoic acid
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents D009676 - Noxae > D016877 - Oxidants
5-Chlorosalicylic acid
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
Dihydroxy-(2-methoxyethoxy)-sulfanylidene-$l^{5}-phosphane
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.
5-CHLOROSALICYLIC ACID
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
(Methylthio)methanethiosulfonic acid S-methyl ester
rac-Glycerol 3-phosphoate disodium salt hexahydrate
Glycerol 2-phosphate
A glycerol monophosphate having the phosphate group at the 2-position.
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.
5-FLUOROIMIDAZO[1,2-A]PYRIDINEHYDROCHLORIDE
C7H6ClFN2 (172.02035180000001)
2-(6-Chloropyrazin-2-yl)acetic acid
C6H5ClN2O2 (172.00395400000002)
1-CHLORO-2-(CHLOROMETHYL)-3,5-DIOXAHEXANE
C5H10Cl2O2 (172.00578200000004)
6-chloro-2-methylpyrimidine-4-carboxylic acid
C6H5ClN2O2 (172.00395400000002)
4-Chlorosalicylic acid
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
Methyl 6-chloropyrimidine-4-carboxylate
C6H5ClN2O2 (172.00395400000002)
DIHYDRO-1,3-DIMETHYL-2-THIOXO-4,6(1H,5H)-PYRIMIDINEDIONE
methyl 2-chloropyrimidine-4-carboxylate
C6H5ClN2O2 (172.00395400000002)
2-Chloro-4-methyl-5-pyrimidinecarboxylic acid
C6H5ClN2O2 (172.00395400000002)
4-Chloro-2-methylpyrimidine-5-carboxylic acid
C6H5ClN2O2 (172.00395400000002)
2-Chloro-5-methylpyrimidine-4-carboxylic acid
C6H5ClN2O2 (172.00395400000002)
Methyl 6-chloropyrazine-2-carboxylate
C6H5ClN2O2 (172.00395400000002)
(2,3-Dihydrothieno[3,4-b][1,4]dioxin-2-yl)methanol
Methyl 5-chloropyrazine-2-carboxylate
C6H5ClN2O2 (172.00395400000002)
Methyl 2-chloropyrimidine-5-carboxylate
C6H5ClN2O2 (172.00395400000002)
1,2,3-Thiadiazole-5-carboxylicacid,4-(1-methylethyl)-(9CI)
2-(4-chloropyrimidin-5-yl)acetic acid
C6H5ClN2O2 (172.00395400000002)
(3aR,4R,7aR)-4-(hydroxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
Bicyclo[2.2.1]hept-5-ene-2-carboxylicacid, 2-chloro-, endo- (9CI)
3-Amino-6-chloro-2-pyridinecarboxylic acid
C6H5ClN2O2 (172.00395400000002)
4-AMINO-3-CHLORO-PYRIDINE-2-CARBOXYLIC ACID
C6H5ClN2O2 (172.00395400000002)
5,6-Difluoro-2,1,3-benzoxadiazole 1-oxide
C6H2F2N2O2 (172.00843360000002)
4-Pyrimidinecarboxylicacid, 1,2,3,6-tetrahydro-6-oxo-2-thioxo-
3-Chloro-6-methylpyridazine-4-carboxylic acid
C6H5ClN2O2 (172.00395400000002)
5-amino-2-chloropyridine-3-carboxylic acid
C6H5ClN2O2 (172.00395400000002)
2-chloro-6-oxo-1H-pyridine-4-carboxamide
C6H5ClN2O2 (172.00395400000002)
Loprodiol
C5H10Cl2O2 (172.00578200000004)
C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent
2-(3-chloropyrazin-2-yl)acetic acid
C6H5ClN2O2 (172.00395400000002)
6-chloro-5-methylpyrimidine-4-carboxylic acid
C6H5ClN2O2 (172.00395400000002)
2-amino-6-chloro-pyridine-4-carboxylic acid
C6H5ClN2O2 (172.00395400000002)
methyl 4-chloropyrimidine-5-carboxylate
C6H5ClN2O2 (172.00395400000002)
3-chloro-6,7-dihydro-[1,4]dioxino[2,3-c]pyridazine
C6H5ClN2O2 (172.00395400000002)
3-Carboxy-alpha,alpha-difluorotoluene, 3-Carboxybenzal fluoride
methyl 6-chloropyridazine-3-carboxylate
C6H5ClN2O2 (172.00395400000002)
4(1H)-Pyrimidinone,2,3-dihydro-5-(2-hydroxyethyl)-2-thioxo-
3-Amino-2-chloropyridine-4-carboxylic acid
C6H5ClN2O2 (172.00395400000002)
Chlorophetanol
D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use
O-butyl hydrogen dithiocarbonate , sodium salt
C5H9NaOS2 (171.99925040000002)
3-Methyl-[1,2,4]thiadiazole-5-carboxylic acid ethyl ester
Methyl 3-chloro-2-pyrazinecarboxylate
C6H5ClN2O2 (172.00395400000002)
4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylic acid
5-Chloro-2-methyl-4-pyrimidinecarboxylic acid
C6H5ClN2O2 (172.00395400000002)
(2-TERT-BUTOXYCARBONYLAMINO-6-FLUORO-PHENYL)-ACETICACID
1H-Imidazole-4-carboxylicacid, 2,3-dihydro-3-methyl-2-thioxo-, methyl ester
Methyl 6-chloropyridazine-4-carboxylate
C6H5ClN2O2 (172.00395400000002)
2-CHLORO-6-METHYL-PYRIMIDINE-4-CARBOXYLIC ACID
C6H5ClN2O2 (172.00395400000002)
4-Aminobenzenesulfonate
An aminobenzenesulfonate that is the conjugate base of 4-aminobenzenesulfonic acid.
(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
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
sn-Glycerol 3-phosphate
An sn-glycerol 3-phosphate having unsubstituted hydroxy groups.
sn-glycerol 1-phosphate
An optically active glycerol 1-phosphate having (S)-configuration.
(3Z,5E)-4,6-dihydroxy-5-methyl-2-oxohexa-3,5-dienoic acid
MCPBA
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents D009676 - Noxae > D016877 - Oxidants
Glycerol 1-phosphate
A glycerol monophosphate having the phosphate group located at position 1.
