Exact Mass: 382.2732
Exact Mass Matches: 382.2732
Found 500 metabolites which its exact mass value is equals to given mass value 382.2732,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Pyrvinium
Pyrvinium, also known as molevac or pyrcon, belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. Pyrvinium is considered to be a practically insoluble (in water) and relatively neutral molecule. P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02C - Antinematodal agents D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent
(3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al
(3s,5r,6s)-5,6-epoxy-3-hydroxy-5,6-dihydro-12-apo-beta-caroten-12-al is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Thus, (3s,5r,6s)-5,6-epoxy-3-hydroxy-5,6-dihydro-12-apo-beta-caroten-12-al is considered to be an isoprenoid lipid molecule (3s,5r,6s)-5,6-epoxy-3-hydroxy-5,6-dihydro-12-apo-beta-caroten-12-al is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (3s,5r,6s)-5,6-epoxy-3-hydroxy-5,6-dihydro-12-apo-beta-caroten-12-al can be found in a number of food items such as sweet cherry, jute, sunburst squash (pattypan squash), and atlantic herring, which makes (3s,5r,6s)-5,6-epoxy-3-hydroxy-5,6-dihydro-12-apo-beta-caroten-12-al a potential biomarker for the consumption of these food products. (3s,5r,6s)-5,6-epoxy-3-hydroxy-5,6-dihydro-12-apo-β-caroten-12-al is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Thus, (3s,5r,6s)-5,6-epoxy-3-hydroxy-5,6-dihydro-12-apo-β-caroten-12-al is considered to be an isoprenoid lipid molecule (3s,5r,6s)-5,6-epoxy-3-hydroxy-5,6-dihydro-12-apo-β-caroten-12-al is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (3s,5r,6s)-5,6-epoxy-3-hydroxy-5,6-dihydro-12-apo-β-caroten-12-al can be found in a number of food items such as sweet cherry, jute, sunburst squash (pattypan squash), and atlantic herring, which makes (3s,5r,6s)-5,6-epoxy-3-hydroxy-5,6-dihydro-12-apo-β-caroten-12-al a potential biomarker for the consumption of these food products.
(3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al
(3s,5r,6r)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12-apo-beta-caroten-12-al is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Thus, (3s,5r,6r)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12-apo-beta-caroten-12-al is considered to be an isoprenoid lipid molecule (3s,5r,6r)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12-apo-beta-caroten-12-al is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (3s,5r,6r)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12-apo-beta-caroten-12-al can be found in a number of food items such as yellow wax bean, green bean, chia, and pepper (c. pubescens), which makes (3s,5r,6r)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12-apo-beta-caroten-12-al a potential biomarker for the consumption of these food products. (3s,5r,6r)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12-apo-β-caroten-12-al is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Thus, (3s,5r,6r)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12-apo-β-caroten-12-al is considered to be an isoprenoid lipid molecule (3s,5r,6r)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12-apo-β-caroten-12-al is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (3s,5r,6r)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12-apo-β-caroten-12-al can be found in a number of food items such as yellow wax bean, green bean, chia, and pepper (c. pubescens), which makes (3s,5r,6r)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12-apo-β-caroten-12-al a potential biomarker for the consumption of these food products.
Misoprostol
Misoprostol is only found in individuals that have used or taken this drug. It is a synthetic analog of natural prostaglandin E1. It produces a dose-related inhibition of gastric acid and pepsin secretion, and enhances mucosal resistance to injury. It is an effective anti-ulcer agent and also has oxytocic properties. [PubChem]Misoprostol seems to inhibit gastric acid secretion by a direct action on the parietal cells through binding to the prostaglandin receptor. The activity of this receptor is mediated by G proteins which normally activate adenylate cyclase. The indirect inhibition of adenylate cyclase by Misoprostol may be dependent on guanosine-5’-triphosphate (GTP). The significant cytoprotective actions of misoprostol are related to several mechanisms. These include: 1. Increased secretion of bicarbonate, 2. Considerable decrease in the volume and pepsin content of the gastric secretions, 3. It prevents harmful agents from disrupting the tight junctions between the epithelial cells which stops the subsequent back diffusion of H+ ions into the gastric mucosa, 4. Increased thickness of mucus layer, 5. Enhanced mucosal blood flow as a result of direct vasodilatation, 6. Stabilization of tissue lysozymes/vascular endothelium, 7. Improvement of mucosal regeneration capacity, and 8. Replacement of prostaglandins that have been depleted as a result of various insults to the area. Misoprostol has also been shown to increase the amplitude and frequency of uterine contractions during pregnancy via selective binding to the EP-2/EP-3 prostanoid receptors. A - Alimentary tract and metabolism > A02 - Drugs for acid related disorders > A02B - Drugs for peptic ulcer and gastro-oesophageal reflux disease (gord) > A02BB - Prostaglandins G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02A - Uterotonics > G02AD - Prostaglandins C26170 - Protective Agent > C2459 - Chemoprotective Agent > C2080 - Cytoprotective Agent C78276 - Agent Affecting Digestive System or Metabolism > C29701 - Anti-ulcer Agent D012102 - Reproductive Control Agents > D000019 - Abortifacient Agents D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents D012102 - Reproductive Control Agents > D010120 - Oxytocics C78568 - Prostaglandin Analogue
Apo-12'-violaxanthal
Apo-12-violaxanthal is found in fruits. Apo-12-violaxanthal is isolated from plums Prunus domestic Isolated from plums Prunus domestica. Apo-12-violaxanthal is found in fruits.
Lepidiumterpenyl ester
Lepidiumterpenyl ester is found in brassicas. Lepidiumterpenyl ester is a constituent of Lepidium sativum (garden cress). Constituent of Lepidium sativum (garden cress). Lepidiumterpenyl ester is found in brassicas.
(R)-3,4-Dihydro-2-methyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol
(R)-3,4-Dihydro-2-methyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol is found in cereals and cereal products. (R)-3,4-Dihydro-2-methyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol is isolated from rice bra Isolated from rice bran. (R)-3,4-Dihydro-2-methyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol is found in cereals and cereal products. D020011 - Protective Agents > D000975 - Antioxidants > D024508 - Tocotrienols D018977 - Micronutrients > D014815 - Vitamins
MG(0:0/20:2(11Z,14Z)/0:0)
MG(0:0/20:2(11Z,14Z)/0:0) is a monoacylglyceride. A monoglyceride, more correctly known as a monoacylglycerol, is a glyceride consisting of one fatty acid chain covalently bonded to a glycerol molecule through an ester linkage. Monoacylglycerol can be broadly divided into two groups; 1-monoacylglycerols (or 3-monoacylglycerols) and 2-monoacylglycerols, depending on the position of the ester bond on the glycerol moiety. Normally the 1-/3-isomers are not distinguished from each other and are termed alpha-monoacylglycerols, while the 2-isomers are beta-monoacylglycerols. Monoacylglycerols are formed biochemically via release of a fatty acid from diacylglycerol by diacylglycerol lipase or hormone sensitive lipase. Monoacylglycerols are broken down by monoacylglycerol lipase. They tend to be minor components only of most plant and animal tissues, and indeed would not be expected to accumulate because their strong detergent properties would have a disruptive effect on membranes. 2-Monoacylglycerols are a major end product of the intestinal digestion of dietary fats in animals via the enzyme pancreatic lipase. They are taken up directly by the intestinal cells and converted to triacylglycerols via the monoacylglycerol pathway before being transported in lymph to the liver. Mono- and Diglycerides are commonly added to commercial food products in small quantities. They act as emulsifiers, helping to mix ingredients such as oil and water that would not otherwise blend well. [HMDB] MG(0:0/20:2(11Z,14Z)/0:0) is a monoacylglyceride. A monoglyceride, more correctly known as a monoacylglycerol, is a glyceride consisting of one fatty acid chain covalently bonded to a glycerol molecule through an ester linkage. Monoacylglycerol can be broadly divided into two groups; 1-monoacylglycerols (or 3-monoacylglycerols) and 2-monoacylglycerols, depending on the position of the ester bond on the glycerol moiety. Normally the 1-/3-isomers are not distinguished from each other and are termed alpha-monoacylglycerols, while the 2-isomers are beta-monoacylglycerols. Monoacylglycerols are formed biochemically via release of a fatty acid from diacylglycerol by diacylglycerol lipase or hormone sensitive lipase. Monoacylglycerols are broken down by monoacylglycerol lipase. They tend to be minor components only of most plant and animal tissues, and indeed would not be expected to accumulate because their strong detergent properties would have a disruptive effect on membranes. 2-Monoacylglycerols are a major end product of the intestinal digestion of dietary fats in animals via the enzyme pancreatic lipase. They are taken up directly by the intestinal cells and converted to triacylglycerols via the monoacylglycerol pathway before being transported in lymph to the liver. Mono- and Diglycerides are commonly added to commercial food products in small quantities. They act as emulsifiers, helping to mix ingredients such as oil and water that would not otherwise blend well.
MG(20:2(11Z,14Z)/0:0/0:0)
MG(20:2(11Z,14Z)/0:0/0:0) is a monoacylglyceride. A monoglyceride, more correctly known as a monoacylglycerol, is a glyceride consisting of one fatty acid chain covalently bonded to a glycerol molecule through an ester linkage. Monoacylglycerol can be broadly divided into two groups; 1-monoacylglycerols (or 3-monoacylglycerols) and 2-monoacylglycerols, depending on the position of the ester bond on the glycerol moiety. Normally the 1-/3-isomers are not distinguished from each other and are termed alpha-monoacylglycerols, while the 2-isomers are beta-monoacylglycerols. Monoacylglycerols are formed biochemically via release of a fatty acid from diacylglycerol by diacylglycerol lipase or hormone sensitive lipase. Monoacylglycerols are broken down by monoacylglycerol lipase. They tend to be minor components only of most plant and animal tissues, and indeed would not be expected to accumulate because their strong detergent properties would have a disruptive effect on membranes. 2-Monoacylglycerols are a major end product of the intestinal digestion of dietary fats in animals via the enzyme pancreatic lipase. They are taken up directly by the intestinal cells and converted to triacylglycerols via the monoacylglycerol pathway before being transported in lymph to the liver. Mono- and Diglycerides are commonly added to commercial food products in small quantities. They act as emulsifiers, helping to mix ingredients such as oil and water that would not otherwise blend well.
Persenone B
Persenone B is found in fruits. Persenone B is a constituent of the fruit of Persea americana (avocado) Constituent of the fruit of Persea americana (avocado). Persenone B is found in fruits.
(11R,16S)-misoprostol
13,14-Dihydro-15-keto-20-ethyl prostaglandin f2alpha
Carboprost methyl
Levonorgestrel butyrate
Apo-12'-capsorubinal
Apo-12-capsorubinal is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Apo-12-capsorubinal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Apo-12-capsorubinal can be found in a number of food items such as italian sweet red pepper, green bell pepper, red bell pepper, and yellow bell pepper, which makes apo-12-capsorubinal a potential biomarker for the consumption of these food products.
Methyl 8beta,17-epoxy-3beta,7beta,15-trihydroxy-12(E)-labden-16-oate
Stemphyloxin I
An octahydronaphthalene that is 2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one which is substituted by hydroxy groups at positions 2 and 7, a (2R)-1-hydroxybutan-2-yl group at position 3, and a (2Z)-3-hydroxyprop-2-enoyl group at position 4 (the 2S,3R,4R,4aS,5R,7R,8aS stereoisomer). Isolated from the endophytic fungus Stemphylium botryosum, it is the causal agent of leaf spot and foliage blight disease in tomatoes. Its phytotoxcity is at least 200 times greater than that of stemphyloxin II. It shows high affinity for Fe(3+) (but not Fe(2+)) ions.
2,6,10,14-Tetramethyl-6,10,15-hexadecatriene-2,3,8,14-tetrol 8-acetate
methyl 9-trimethylsilyloxy-10,12-E,E-octadecadienoate|Methyldimorphecolat
(+)-protopraesorediosic acid|(2R,3S)-Protopraesorediosic acid
1-Acetoxyprotolichesteric acid|13-acetoxyprotolichesterinic acid
3-anhydro-ophiobolin A|3-anhydroorphiobolin A|ophiobolin I
(3R*,4S*,5R*)-4-Acetoxy-3-hexadecyldihydro-5-methyl-2(3H)-furanone
rel-(3R,5S)-5-{(1R,5Z,9E)-5-[(acetyloxy)methyl]-11-hydroxy-1,9-dimethylundeca-5,9-dien-1-yl}tetrahydro-2,2-dimethylfuran-3-ol
(5aS,5bR,7aS,11aS,11bR,13S,13aS,13bR)-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-13-hydroxy-5b,8,8,11a,13a-pentamethyl-3H-cyclopenta[a]chrysen-3-one|24-oxo-24-homoscalara-16,25(26)-dien-12alpha-ol|phyllofenone D
17(S),20(R)-pregn-5-ene-3beta,11alpha,12beta,14beta,19,20-hexol|volubilol
1,4-Dihydroxy-2-tetraprenylbenzol|2-(3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-benzenediol|2-<(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl>-1,4-hydroquinone|2-<(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl>benzene-1,4-diol|2-Tetraprenyl-1,4-benzenediol|2-tetraprenyl-1,4-hydroquinone|2-tetraprenylbenzene-1,4-diol|geranylgeranyl-1,4-hydroquinone|geranylgeranylhydroquinone
13-trimethylsiloxy 9,11-octadecadienoic methyl ester
3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one
(22E)-11beta-hydroxy-24-norcholesta-1,4,22-trien-3-one
3-carboxy-5-(carboxymethyl)-4-tetradecyl-1-oxacyclopent-3-en-2-one
(2E,6Z,12S,13E)-7-[(acetyloxy)methyl]-3,11,15-trimethylhexadeca-2,6,13-triene-1,12,15-triol
(3alpha,5beta,6alpha,11beta,17alphaOH)-3,6,11,17,21-Pentahydroxypregnan-20-one
13-Phenylacetoxy-lupanin|phenyl-acetic acid 11-oxo-dodecahydro-7,14-methano-dipyrido[1,2-a;1,2-e][1,5]diazocin-2-yl ester
8alpha-methoxyl-14-deoxy-17beta-hydroxyandrographolide
methyl 6beta,7beta,16beta,17-tetrahydroxy-ent-kauran-18-oate
3-hydroxymethyl-1-methyl-aspidofractinine-3-carboxylic acid methyl ester|Pleiocarpolinin
(+)-pyrifoline|1-acetyl-6,17-dimethoxy-aspidofractinine|Pyrifolin
methyl (20R,22E)-3-oxochola-1,4,22-trien-24-oate|methyl 3-oxochola-1,4,22-trien-24-oate
Estra-1,3,5(10)-triene-3,17beta-diol 17-cyclohexanecarboxylate
6alpha-(4-O-methyl-7E-coumaryloxy)eudesm-4(14)-ene
(4S*,5S*,7R*)-1,4-dimethyl-7-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]spiro[4.4]non-1-ene-2-carbaldehyde
(2R*,5S*,10S*)-6,10-dimethyl-2-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]spiro[4.5]dec-6-en-8-one
(2R*,5S*,10S*)-10-methyl-6-methylene-2-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]spiro[4.5]decan-8-one
stemphyloxin II
A carbotricyclic compound that is betaenone A in which the butan-2-yl side-chain has been hydroxylated at position 1. A phytotoxin isolated from the endophytic fungus Stemphylium botryosum, it shows high affinity for ferric (but not ferrous) ions.
1,4,5,2-tetrahydroxy-1-[10(Z)-heptadecenyl]-2-cyclohexene
(20S,22E)-20-hydroxy-24-norcholesta-1,4,22-trien-3-one
12beta-hydroxy-24-norcholesta-1,4,22-trien-3-one|24-norcholesta-1,4,22-trien-12beta-ol-3-one
3beta,5beta,6beta,14beta,16alpha-pentahydroxy-2beta-methoxygrayan-10(20)-ene|rhodomolin A
(2E,6Z,12R,14S)-7-[(acetyloxy)methyl]-3,11,15-trimethylhexadeca-2,6,15-triene-1,12,14-triol
1-(3-Hydroxyphenyl)-14-phenyl-2-tetradecanol|3-(2-hydroxy-14-phenyltetradecyl)phenol
1beta,3alpha,17alpha,20beta,21-Pentahydroxy-5beta-pregnan-11-on
7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid
(3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12-apo-beta-caroten-12-al
Peramivir Trihydrate
J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AH - Neuraminidase inhibitors D000890 - Anti-Infective Agents > D000998 - Antiviral Agents C254 - Anti-Infective Agent > C281 - Antiviral Agent D004791 - Enzyme Inhibitors
(1,9,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) hexanoate
(1,9,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) hexanoate
(1,9,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) hexanoate [IIN-based: Match]
(1,9,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) hexanoate [IIN-based on: CCMSLIB00000847252]
(3S)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CONFIDENCE standard compound; INTERNAL_ID 189; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3281; ORIGINAL_PRECURSOR_SCAN_NO 3279 CONFIDENCE standard compound; INTERNAL_ID 189; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3258; ORIGINAL_PRECURSOR_SCAN_NO 3255 CONFIDENCE standard compound; INTERNAL_ID 189; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3250; ORIGINAL_PRECURSOR_SCAN_NO 3246 CONFIDENCE standard compound; INTERNAL_ID 189; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3264; ORIGINAL_PRECURSOR_SCAN_NO 3262 CONFIDENCE standard compound; INTERNAL_ID 189; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3249; ORIGINAL_PRECURSOR_SCAN_NO 3247 CONFIDENCE standard compound; INTERNAL_ID 189; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3253; ORIGINAL_PRECURSOR_SCAN_NO 3251 CONFIDENCE standard compound; INTERNAL_ID 189; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7067; ORIGINAL_PRECURSOR_SCAN_NO 7062 CONFIDENCE standard compound; INTERNAL_ID 189; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7115; ORIGINAL_PRECURSOR_SCAN_NO 7111 CONFIDENCE standard compound; INTERNAL_ID 189; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7096; ORIGINAL_PRECURSOR_SCAN_NO 7094 CONFIDENCE standard compound; INTERNAL_ID 189; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7108; ORIGINAL_PRECURSOR_SCAN_NO 7105 CONFIDENCE standard compound; INTERNAL_ID 189; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7117; ORIGINAL_PRECURSOR_SCAN_NO 7115 CONFIDENCE standard compound; INTERNAL_ID 189; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7119; ORIGINAL_PRECURSOR_SCAN_NO 7117
(1,9,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) hexanoate_major
Unoprostone
S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EE - Prostaglandin analogues C78568 - Prostaglandin Analogue
Apo-12'-violaxanthal
(R)-3,4-Dihydro-2-methyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol
dodecyl 2-methylprop-2-enoate,2-methylidenehexanoic acid
9-Octadecenoic acid (Z)-, (2-hydroxy-1,3,2-dioxaborolan-4-yl)methylester
(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(3-methylbutoxy)quinolin-4-yl]methanol
Carboprost methylate
Urea, N-cyclohexyl-N-cyclopentyl-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]- (9CI)
Bis[2-(3,4-epoxycyclohexyl)ethyl] tetramethyldisiloxane
(2E,4E,6E,8E)-BUTYL 9-(4-METHOXY-2,3,6-TRIMETHYLPHENYL)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENOATE
Bunamidine
D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent
(1S,2S,5R)-Methyl 3-((S)-2-(tert-butoxycarbonylamino)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
N-(1-adamantyl)-1-(5-fluoropentyl)indole-3-carboxamide
Methyl (8β,11α,13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate
1,1-Biphenyl, 4-[(trans,trans)-4-ethyl[1,1-bicyclohexyl]-4-yl]-3,4-difluoro-
[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] acetate
Quingestrone
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D011372 - Progestins C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C389 - Oral Contraceptive
(11R,16S)-misoprostol
D012102 - Reproductive Control Agents > D000019 - Abortifacient Agents D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents D012102 - Reproductive Control Agents > D010120 - Oxytocics
1(2H)-Naphthalenone, octahydro-2,7-dihydroxy-3-((1R)-1-(hydroxymethyl)propyl)-4-((2Z)-3-hydroxy-1-oxo-2-propenyl)-2,4,5,7-tetramethyl-, (2S,3R,4R,4aS,5R,7R,8aS)-rel-
Allyl octadecyl oxalate
A diester obtained by the formal condensation of both the carboxy group of oxalic acid with the hydroxy groups of allyl alcohol and stearyl alcohol respectively. Metabolite observed in cancer metabolism.
Misoprostol
A - Alimentary tract and metabolism > A02 - Drugs for acid related disorders > A02B - Drugs for peptic ulcer and gastro-oesophageal reflux disease (gord) > A02BB - Prostaglandins G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02A - Uterotonics > G02AD - Prostaglandins C26170 - Protective Agent > C2459 - Chemoprotective Agent > C2080 - Cytoprotective Agent C78276 - Agent Affecting Digestive System or Metabolism > C29701 - Anti-ulcer Agent D012102 - Reproductive Control Agents > D000019 - Abortifacient Agents D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents D012102 - Reproductive Control Agents > D010120 - Oxytocics C78568 - Prostaglandin Analogue
5,18-Dihydroxy-1,4,8,12,16,16-hexamethyltetracyclo[9.8.0.02,7.012,17]nonadeca-2(7),3,5,8-tetraen-10-one
2-[3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol
Apo-12'-capsorubinal
Apo-12-capsorubinal is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Apo-12-capsorubinal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Apo-12-capsorubinal can be found in a number of food items such as italian sweet red pepper, green bell pepper, red bell pepper, and yellow bell pepper, which makes apo-12-capsorubinal a potential biomarker for the consumption of these food products.
(3E,5E,7E,9E,11E,13E)-14-[(1R,4R)-4-hydroxy-2,2-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,8,12-trimethyltetradeca-3,5,7,9,11,13-hexaenal
methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate
(E)-7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid
[3-carboxy-2-[(5E,7E,9E)-3-hydroxytetradeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(6E,9E,12E)-3-hydroxytetradeca-6,9,12-trienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(7E,9E,11E)-3-hydroxytetradeca-7,9,11-trienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(8E,10E,12E)-3-hydroxytetradeca-8,10,12-trienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(6E,8E,10E)-3-hydroxytetradeca-6,8,10-trienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(5E,8E,11E)-3-hydroxytetradeca-5,8,11-trienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(4E,6E,8E)-3-hydroxytetradeca-4,6,8-trienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(4E,10E,12E)-3-hydroxytetradeca-4,10,12-trienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(4E,7E,10E)-3-hydroxytetradeca-4,7,10-trienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(5E,8E)-pentadeca-5,8-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(5E,12E)-pentadeca-5,12-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(10E,12E)-pentadeca-10,12-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(3E,5E)-pentadeca-3,5-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(6E,9E)-pentadeca-6,9-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(2E,4E)-pentadeca-2,4-dienoyl]oxypropyl]-trimethylazanium
[3-Carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium
3-[3-(4-methylphenyl)-6-oxo-1-pyridazinyl]-N-[2-(2-methyl-1-piperidinyl)ethyl]propanamide
1,2-Cyclohexanedicarboxylic acid, 2-methylpent-3-yl nonyl ester
rel-(4S,5S,7R)-1,4-Dimethyl-7-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]spiro[4.4]non-1-ene-2-carbaldehyde
A natural product found in Carthamus oxyacantha.
rel-(2R,5S,10S)-6,10-Dimethyl-2-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]spiro[4.5]dec-6-en-8-one
A natural product found in Carthamus oxyacantha.
rel-(2R,5S,10S)-10-Methyl-6-methylene-2-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]spiro[4.5]decan-8-one
A natural product found in Carthamus oxyacantha.
1-[4-[2,4-Bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpyridin-1-ium
2-[(2S,3R,6R)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide
2-[(2R,3S,6R)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide
2-[(2S,3S,6S)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide
N-[[(2R,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide
1-[(2R,3R)-1-(cyclopentylmethyl)-2-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazaspiro[3.3]heptan-6-yl]propan-1-one
2-[(2R,3S,6S)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide
2-[(2S,3R,6S)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide
2-[(2S,3S,6R)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide
2-[(2R,3R,6S)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide
2-[(2R,3R,6R)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide
N-[[(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide
1-[(2S,3S)-1-(cyclopentylmethyl)-2-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazaspiro[3.3]heptan-6-yl]propan-1-one
[3-carboxy-2-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
All-cis-5,8,11,14,17,20,23-hexacosaheptaenoic acid
[1-[(9Z,12Z)-hexadeca-9,12-dienoxy]-3-hydroxypropan-2-yl] butanoate
[1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] acetate
[1-[(9Z,12Z)-heptadeca-9,12-dienoxy]-3-hydroxypropan-2-yl] propanoate
2,3-dihydroxypropyl (11Z,14Z)-icosa-11,14-dienoate
(1-hydroxy-3-propanoyloxypropan-2-yl) (9Z,12Z)-hexadeca-9,12-dienoate
(1-acetyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-heptadeca-9,12-dienoate
[(2S)-2,3-dihydroxypropyl] (11E,14E)-icosa-11,14-dienoate
[(2S)-2,3-dihydroxypropyl] (5E,8E)-icosa-5,8-dienoate
Tocotrienol
D020011 - Protective Agents > D000975 - Antioxidants > D024508 - Tocotrienols D018977 - Micronutrients > D014815 - Vitamins
C25-Allenic-apo-aldehyde
C25-epoxy-apo-aldehyde
desmethyl tocotrienol
A tocotrienol that is chroman-6-ol substituted by a methyl group at position 2 and a farnesyl group at position 2.
9-oxo-11R,15S-dihydroxy-1a,1b-dihomo-13E-prostaenoic acid
(1s,2r,4r,6r,7s,8r,10z,11r,12r)-1,4,11-trihydroxy-12-[(2s)-1-hydroxybutan-2-yl]-10-(hydroxymethylidene)-4,6,8,11-tetramethyltricyclo[6.2.2.0²,⁷]dodecan-9-one
2,7-dihydroxy-3-(1-hydroxybutan-2-yl)-4-(3-hydroxyprop-2-enoyl)-2,4,5,7-tetramethyl-hexahydronaphthalen-1-one
(1s,3as,3br,7s,9as,9bs,10s,11s,11as)-1-[(1r)-1-hydroxyethyl]-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-3a,7,10,11-tetrol
(6z,9z)-20-(5-formyl-1h-pyrrol-2-yl)icosa-6,9-dienenitrile
1,4,11-trihydroxy-12-(1-hydroxybutan-2-yl)-10-(hydroxymethylidene)-4,6,8,11-tetramethyltricyclo[6.2.2.0²,⁷]dodecan-9-one
15-hydroxy-5-methyl-6-[2-methyl-3-(prop-1-en-1-yl)oxiran-2-yl]tetracyclo[11.4.1.0²,¹⁰.0⁵,⁹]octadeca-1(17),10-dien-12-one
2-[(2e,6e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,6-dien-1-yl]benzene-1,4-diol
methyl 2-[6-(2,4-diethyloct-5-en-1-yl)-4,6-diethyl-1,2-dioxan-3-yl]acetate
(1r,3s,4r,7r,8e,11r,12e)-4-hydroxy-1,4-dimethyl-12-[(3e)-6-methylhepta-3,5-dien-2-ylidene]-6-oxotricyclo[9.3.0.0³,⁷]tetradec-8-ene-8-carbaldehyde
(3s)-3-{2-[(1s,2s,8ar)-5,5-bis(hydroxymethyl)-2,8a-dimethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]ethyl}-4-hydroxybutyl acetate
13-hydroxy-5b,8,8,11a,13a-pentamethyl-5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h,13bh-cyclopenta[a]chrysen-3-one
methyl 2-[(3s,4s,6r)-6-[(2s,4r,5e)-2,4-diethyloct-5-en-1-yl]-4,6-diethyl-1,2-dioxan-3-yl]acetate
(2z,6e)-8-hydroxy-2-[(4r)-4-[(2s,4r)-4-hydroxy-5,5-dimethyloxolan-2-yl]pentyl]-6-methylocta-2,6-dien-1-yl acetate
(1s,5s,9r,11r)-14-[(2s)-7-hydroxy-6-methylhept-5-en-2-yl]-4-(hydroxymethyl)-8,11-dimethyltetracyclo[9.3.0.0¹,⁵.0⁵,⁹]tetradeca-3,7,13-trien-6-one
methyl (1r,2r,3s,4s,5s,9s,10s,13r,14s)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate
2-[(2e,6e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dien-1-yl]benzene-1,4-diol
(2s)-2-methyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol
1-(1-hydroxyethyl)-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-1,3a,3b,7,11-pentol
methyl (2e)-4-[(1r,2s,3s,4ar,6s,8ar)-3,6-dihydroxy-5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl]-2-(2-hydroxyethyl)but-2-enoate
(2s,3r,4s,4as,5r,7r,8as)-2,7-dihydroxy-3-[(2r)-1-hydroxybutan-2-yl]-4-[(2z)-3-hydroxyprop-2-enoyl]-2,4,5,7-tetramethyl-hexahydronaphthalen-1-one
(1s,5r)-5-hydroxy-5-(1-hydroxypentadecyl)-4-oxocyclopent-2-en-1-yl acetate
methyl (2e,6s)-6-[(1s,2s,3s,7s)-6,14-dimethylidenetricyclo[8.4.1.0²,⁷]pentadec-10-en-3-yl]-2-methylhept-2-enoate
(2s,3r,4r,4as,5r,7r,8as)-2,7-dihydroxy-3-[(2r)-1-hydroxybutan-2-yl]-4-[(2z)-3-hydroxyprop-2-enoyl]-2,4,5,7-tetramethyl-hexahydronaphthalen-1-one
(1r,3as,3br,9ar,9bs,11r,11ar)-11-hydroxy-9a,11a-dimethyl-1-[(2r,3e)-5-methylhex-3-en-2-yl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one
(1's,2s,3s,3'r,5r,7'r,11's)-3,3',14'-trimethyl-5-(2-methylprop-1-en-1-yl)-12'-oxospiro[oxolane-2,6'-tricyclo[9.3.0.0³,⁷]tetradecane]-9',13'-diene-10'-carbaldehyde
1-[(1r,2s)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]pentadecyl acetate
(2s,5r)-5-hydroxy-2-[(5e,9r)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2h-1-benzofuran-4-one
(1s,3ar,3bs,7s,9ar,9bs,10s,11s,11as)-1-[(1s)-1-hydroxyethyl]-9a,11a-dimethyl-1h,2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-3a,3b,7,10,11-pentol
1-(2-hydroxy-5-methylhex-3-en-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one
4-hydroxy-1,4,13-trimethyl-15-(2-methylprop-1-en-1-yl)-16-oxatetracyclo[9.7.0.0³,⁷.0¹²,¹⁷]octadeca-8,11,17-triene-8-carbaldehyde
3,6,11,17,21-pentahydroxypregnan-20-one
{"Ingredient_id": "HBIN007684","Ingredient_name": "3,6,11,17,21-pentahydroxypregnan-20-one","Alias": "NA","Ingredient_formula": "C21H34O6","Ingredient_Smile": "CC12CCC(CC1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O)O","Ingredient_weight": "382.49","OB_score": "NA","CAS_id": "67010-77-9","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "8248","PubChem_id": "194242","DrugBank_id": "NA"}
4-o-acetylhygrophorone b14
{"Ingredient_id": "HBIN010739","Ingredient_name": "4-o-acetylhygrophorone b14","Alias": "NA","Ingredient_formula": "C22H38O5","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "430","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
6-o-acetylhygrophorone b14
{"Ingredient_id": "HBIN012603","Ingredient_name": "6-o-acetylhygrophorone b14","Alias": "NA","Ingredient_formula": "C22H38O5","Ingredient_Smile": "CCCCCCCCCCCCCCC(C1(C(C=CC1=O)O)O)OC(=O)C","Ingredient_weight": "382.5 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "431","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "11349581","DrugBank_id": "NA"}
