Exact Mass: 250.1358
Exact Mass Matches: 250.1358
Found 500 metabolites which its exact mass value is equals to given mass value 250.1358,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Paucine
N-caffeoylputrescine is a N-substituted putrescine. It is a conjugate base of a N-caffeoylputrescinium(1+). N-Caffeoylputrescine is a natural product found in Iochroma cyaneum, Solanum tuberosum, and Selaginella moellendorffii with data available. Paucine is found in avocado. Paucine is an alkaloid from the famine food Pentaclethra macrophylla and from Persea gratissima (avocado Alkaloid from the famine food Pentaclethra macrophylla and from Persea gratissima (avocado). Paucine is found in avocado and fruits.
Diisopropylphthalate
CONFIDENCE standard compound; INTERNAL_ID 832; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9433; ORIGINAL_PRECURSOR_SCAN_NO 9428 CONFIDENCE standard compound; INTERNAL_ID 832; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4533; ORIGINAL_PRECURSOR_SCAN_NO 4530 CONFIDENCE standard compound; INTERNAL_ID 832; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9448; ORIGINAL_PRECURSOR_SCAN_NO 9444 CONFIDENCE standard compound; INTERNAL_ID 832; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4512; ORIGINAL_PRECURSOR_SCAN_NO 4510 CONFIDENCE standard compound; INTERNAL_ID 832; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9411; ORIGINAL_PRECURSOR_SCAN_NO 9407 CONFIDENCE standard compound; INTERNAL_ID 832; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9458; ORIGINAL_PRECURSOR_SCAN_NO 9456 CONFIDENCE standard compound; INTERNAL_ID 832; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4596; ORIGINAL_PRECURSOR_SCAN_NO 4593 CONFIDENCE standard compound; INTERNAL_ID 832; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9380; ORIGINAL_PRECURSOR_SCAN_NO 9378 CONFIDENCE standard compound; INTERNAL_ID 832; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4515; ORIGINAL_PRECURSOR_SCAN_NO 4513 CONFIDENCE standard compound; INTERNAL_ID 832; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9407; ORIGINAL_PRECURSOR_SCAN_NO 9402 CONFIDENCE standard compound; INTERNAL_ID 832; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4506; ORIGINAL_PRECURSOR_SCAN_NO 4505 CONFIDENCE standard compound; INTERNAL_ID 832; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4506; ORIGINAL_PRECURSOR_SCAN_NO 4504 CONFIDENCE standard compound; INTERNAL_ID 196
Dipropylphthalate
CONFIDENCE standard compound; INTERNAL_ID 1293; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9488; ORIGINAL_PRECURSOR_SCAN_NO 9483 CONFIDENCE standard compound; INTERNAL_ID 1293; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4235; ORIGINAL_PRECURSOR_SCAN_NO 4230 CONFIDENCE standard compound; INTERNAL_ID 1293; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4278; ORIGINAL_PRECURSOR_SCAN_NO 4277 CONFIDENCE standard compound; INTERNAL_ID 1293; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4579; ORIGINAL_PRECURSOR_SCAN_NO 4575 CONFIDENCE standard compound; INTERNAL_ID 1293; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9470; ORIGINAL_PRECURSOR_SCAN_NO 9468 CONFIDENCE standard compound; INTERNAL_ID 1293; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4253; ORIGINAL_PRECURSOR_SCAN_NO 4251 CONFIDENCE standard compound; INTERNAL_ID 1293; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4271; ORIGINAL_PRECURSOR_SCAN_NO 4270 CONFIDENCE standard compound; INTERNAL_ID 1293; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9411; ORIGINAL_PRECURSOR_SCAN_NO 9407 CONFIDENCE standard compound; INTERNAL_ID 1293; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4287; ORIGINAL_PRECURSOR_SCAN_NO 4286 CONFIDENCE standard compound; INTERNAL_ID 1293; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9460; ORIGINAL_PRECURSOR_SCAN_NO 9457 CONFIDENCE standard compound; INTERNAL_ID 1293; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9433; ORIGINAL_PRECURSOR_SCAN_NO 9428 CONFIDENCE standard compound; INTERNAL_ID 197
Gemfibrozil
A lipid-regulating agent that lowers elevated serum lipids primarily by decreasing serum triglycerides with a variable reduction in total cholesterol. These decreases occur primarily in the VLDL fraction and less frequently in the LDL fraction. Gemfibrozil increases HDL subfractions HDL2 and HDL3 as well as apolipoproteins A-I and A-II. Its mechanism of action has not been definitely established. [PubChem] CONFIDENCE standard compound; INTERNAL_ID 448; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5593; ORIGINAL_PRECURSOR_SCAN_NO 5591 CONFIDENCE standard compound; INTERNAL_ID 448; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5614; ORIGINAL_PRECURSOR_SCAN_NO 5613 CONFIDENCE standard compound; INTERNAL_ID 448; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5641; ORIGINAL_PRECURSOR_SCAN_NO 5637 CONFIDENCE standard compound; INTERNAL_ID 448; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5627; ORIGINAL_PRECURSOR_SCAN_NO 5624 CONFIDENCE standard compound; INTERNAL_ID 448; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5626; ORIGINAL_PRECURSOR_SCAN_NO 5624 CONFIDENCE standard compound; INTERNAL_ID 448; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5624; ORIGINAL_PRECURSOR_SCAN_NO 5622 C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent > C98150 - Fibrate Antilipidemic Agent D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065687 - Cytochrome P-450 CYP2C8 Inhibitors C - Cardiovascular system > C10 - Lipid modifying agents > C10A - Lipid modifying agents, plain > C10AB - Fibrates D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents CONFIDENCE standard compound; INTERNAL_ID 4077 CONFIDENCE standard compound; INTERNAL_ID 2691 D009676 - Noxae > D000963 - Antimetabolites Gemfibrozil is an activator of PPAR-α, used as a lipid-lowering agent; Gemfibrozil is also a nonselective inhibitor of several P450 isoforms, with Ki values for CYP2C9, 2C19, 2C8, and 1A2 of 5.8, 24, 69, and 82 μM, respectively.
Arbusculin A
A sesquiterpene lactone isolated from Saussureae Radix and has been shown to exhibit inhibitory activity against melanogenesis.
2-cis,4-trans-xanthoxin
2-cis,4-trans-xanthoxin, also known as xanthoxin, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 2-cis,4-trans-xanthoxin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 2-cis,4-trans-xanthoxin can be found in a number of food items such as broad bean, canola, mustard spinach, and hickory nut, which makes 2-cis,4-trans-xanthoxin a potential biomarker for the consumption of these food products. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
Abscisic alcohol
Abscisic alcohol is found in fruits. Abscisic alcohol is a constituent of quince (Cydonia oblonga) fruit. Constituent of quince (Cydonia oblonga) fruit. Abscisic alcohol is found in fruits.
Heptabarbital
Heptabarbital is only found in individuals that have used or taken this drug. It is an intermediate or short term barbiturate used mainly for sedation and hypnosis.Heptabarbital (like all barbiturates) works by binding to the GABAA receptor at either the alpha or the beta sub unit. These are binding sites that are distinct from GABA itself and also distinct from the benzodiazepine binding site. Like benzodiazepines, barbiturates potentiate the effect of GABA at this receptor. This GABAA receptor binding decreases input resistance, depresses burst and tonic firing, especially in ventrobasal and intralaminar neurons, while at the same time increasing burst duration and mean conductance at individual chloride channels; this increases both the amplitude and decay time of inhibitory postsynaptic currents. In addition to this GABA-ergic effect, barbiturates also block the AMPA receptor, a subtype of glutamate receptor. Glutamate is the principal excitatory neurotransmitter in the mammalian CNS. Heptabarbital also appears to bind neuronal nicotinic acetylcholine receptors. N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CA - Barbiturates, plain C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate
1-Deoxy-11beta-hydroxypentalenate
Pentalenate
(2R,5R,8S,9R)-9-Hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid is a sesquiterpenoid.
6alpha-hydroxy-germacra-1(10),4,11(13)-trien-12-oate
2-Ethylhexylparaben
CONFIDENCE standard compound; INTERNAL_ID 762; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5047; ORIGINAL_PRECURSOR_SCAN_NO 5044 CONFIDENCE standard compound; INTERNAL_ID 762; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5052; ORIGINAL_PRECURSOR_SCAN_NO 5050 CONFIDENCE standard compound; INTERNAL_ID 762; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5050; ORIGINAL_PRECURSOR_SCAN_NO 5048 CONFIDENCE standard compound; INTERNAL_ID 762; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5060; ORIGINAL_PRECURSOR_SCAN_NO 5057 CONFIDENCE standard compound; INTERNAL_ID 762; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5067; ORIGINAL_PRECURSOR_SCAN_NO 5062 CONFIDENCE standard compound; INTERNAL_ID 762; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5044; ORIGINAL_PRECURSOR_SCAN_NO 5041
2-[(1R,3E,7E,10S)-10-Hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
Ubiquinone-1
Ubiquinone-1 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-1 has just 1 isoprene unit. Normally in humans it has 10. Ubiquinone-1 is an intermediate in the synthesis of Ubiquionone 10, which is also called Coenzyme Q (CoQ). CoQ is found in the membranes of endoplasmic reticulum, peroxisomes, lysosomes, vesicles and notably the inner membrane of the mitochondrion where it is an important part of the electron transport chain; there it passes reducing equivalents to acceptors such as Coenzyme Q : cytochrome c - oxidoreductase. CoQ is also essential in the formation of the apoptosome along with other adapter proteins. The loss of trophic factors activates pro-apoptotic enzymes, causing the breakdown of mitochondria. Because of its ability to transfer electrons and therefore act as an antioxidant, Coenzyme Q has become a valued dietary supplement. CoQ10 has been widely used for the treatment of heart disease (especially heart failure), gum diseases, and also breast cancer. The benzoquinone portion of Coenzyme Q10 is synthesized from amino acids, while the isoprene sidechain is synthesized from acetyl CoA through the mevalonate pathway. The mevalonate pathway is used for the first steps of cholesterol biosynthesis. A compound composed of the standard 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of a single isoprenoid unit. [ChEBI] COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-carboxylic acid
3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-carboxylic acid is an antioxidant used in food industry. D020011 - Protective Agents > D000975 - Antioxidants Antioxidant used in food industry
Valerenolic acid
Constituent of the roots of Valeriana officinalis (valerian). Valerenolic acid is found in tea, fats and oils, and herbs and spices. Valerenolic acid is found in fats and oils. Valerenolic acid is a constituent of the roots of Valeriana officinalis (valerian).
(6beta,8alpha)-6-Hydroxy-7(11)-eremophilen-12,8-olide
(6beta,8alpha)-6-Hydroxy-7(11)-eremophilen-12,8-olide is found in giant butterbur. (6beta,8alpha)-6-Hydroxy-7(11)-eremophilen-12,8-olide is a constituent of Petasites japonicus (sweet coltsfoot) Constituent of Petasites japonicus (sweet coltsfoot). 6b-Hydroxy-7(11)-eremophilen-12,8a-olide is found in giant butterbur and green vegetables.
Procurcumadiol
Procurcumadiol is found in herbs and spices. Procurcumadiol is a constituent of Curcuma longa (turmeric) Constituent of Curcuma longa (turmeric). Procurcumadiol is found in turmeric and herbs and spices.
Lactaronecatorin A
Lactaronecatorin A is found in mushrooms. Lactaronecatorin A is a constituent of Lactarius blennius (slimy milk cap). Constituent of Lactarius blennius (slimy milk cap). Lactaronecatorin A is found in mushrooms.
Ketosantalic acid
Ketosantalic acid is a flavouring ingredient. Ketosantalic acid is a constituent of Indian sandalwood oi Flavouring ingredient. Constituent of Indian sandalwood oil
Helinorbisabone
Helinorbisabone is found in fats and oils. Helinorbisabone is a constituent of Helianthus annuus (sunflower) Constituent of Helianthus annuus (sunflower). Helinorbisabone is found in fats and oils.
Isopentyl beta-D-glucoside
Isopentyl beta-D-glucoside is found in herbs and spices. Isopentyl beta-D-glucoside is a constituent of Foeniculum vulgare (fennel) Constituent of Foeniculum vulgare (fennel). Isopentyl beta-D-glucoside is found in herbs and spices.
4-Coumaroyl-2-hydroxyputrescine
4-Coumaroyl-2-hydroxyputrescine is found in cereals and cereal products. 4-Coumaroyl-2-hydroxyputrescine is an alkaloid from Triticum aestivum (wheat). Alkaloid from Triticum aestivum (wheat). 4-Coumaroyl-2-hydroxyputrescine is found in wheat and cereals and cereal products.
3-Hydroxymelatonin
3-Hydroxymelatonin is a metabolite of melatonin. Melatonin Listen/ˌmɛləˈtoʊnɪn/, also known chemically as N-acetyl-5-methoxytryptamine, is a naturally occurring compound found in animals, plants, and microbes. In animals, circulating levels of the hormone melatonin vary in a daily cycle, thereby allowing the entrainment of the circadian rhythms of several biological functions. (Wikipedia)
Methyl neopentyl phthalic acid
Methyl neopentyl phthalic acid, also known as phthalic acid, methyl neopentyl ester, is classified as a member of the benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Methyl neopentyl phthalic acid is considered to be practically insoluble (in water) and basic. (ChemoSummarizer)
Delta-CEHC
delta-CEHC, also known as δ-cehc, belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Based on a literature review very few articles have been published on delta-CEHC.
2-[4-(2-Carboxy-2-methylpropyl)phenyl]propionic acid
(S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside
(s)-2-methyl-1-butanol o-beta-d-glucopyranoside is a member of the class of compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol (s)-2-methyl-1-butanol o-beta-d-glucopyranoside is soluble (in water) and a very weakly acidic compound (based on its pKa). (s)-2-methyl-1-butanol o-beta-d-glucopyranoside can be found in tea, which makes (s)-2-methyl-1-butanol o-beta-d-glucopyranoside a potential biomarker for the consumption of this food product.
1,7-Dimethyl-5-vinyl-9,10-dihydrophenanthrene-2-ol
Lacosamide (racemate)
D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D049990 - Membrane Transport Modulators
Isobutyric acid 2-methoxy-4-(1-hydroxy-2-propenyl)phenyl ester
2,4,6-Trihydroxy-propiophenon-4-O-3,3-dimethylallylether
4-Methoxy-2-(3-methyloxiranyl)phenyl 2-methylpropanoate
1-methylene-19-nor-dasycarpid-17-ene|6-methylene-12-vinyl-2,3,4,5,6,7-hexahydro-1H-1,5-methano-azocino[4,3-b]indole|Dehydro-des-N-methyl-ulein
dihydropyriculol
A member of the class of benzyl alcohols resulting from the formal reduction of the aldehyde group of pyriculol. Produced by the rice blast fungus Magnaporthe oryzae.
(4aS,5R,6S)-6-(acetyloxy)-5,6,7,8-tetrahydro-3-hydroxy-4a,5-dimethylnaphthalen-2(4aH)-one|3beta-(acetyloxy)-7-hydroxynoreremophila-6,9-dien-8-one
(+/-)-vertinolide|(-)-4-hydroxy-3,5-dimethyl-5-(3-oxo-(E,E)-4,6-octadienyl)-2(5H)-furanone|4-hydroxy-3,5-dimethyl-5-((E)-3-oxoocta-4,6-dienyl)furan-2(5H)-one|vertinolide
3-acetyl-5-<(1E,3E)-hexa-1,3-dienyl>-4-methoxy-5-methylfuran-2(5H)-one|3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methyl-2(5H)-furanone|iso-gregatin B|Isogregatin B
2,4-Dihydroxy-3-(3-methyl-2-butenyl)-6-methylbenzoic acid methyl ester
1,2,3,4-Tetrahydro-ellipticin|1,2,3,4-Tetrahydroellipticin|1,2,3,4-Tetrahydroellipticine|5,11-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]carbazole|5,11-dimethyl-2,3,4,6-tetrahydro-1H-pyrido[4,3-b]carbazole|tetrahydro-ellipticine|tetrahydroellipticine
(3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methyleneoctahydroazuleno[4,5-b]furan-2,8(3H,9bH)-dione|15-nor-guaianolide
2-Hydroxy-3-methoxy-4-methyl-5-(3-methyl-2-butenyl)benzoic acid
(3S,6S)-3-((1H-imidazol-4-yl)methyl)-6-isobutylpiperazine-2,5-dione|cis-cyclo-(His-Leu)|cyclo-(L-leucyl-L-histidyl)
(S)-1-methylbutyl caffeate
An alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with 2-pentanol. Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial activity.
1-(2-methoxy-4-hydroxy-5-acetylphenyl)-3-methylbutan-1-one
1,2-4,5-tetrahydro-11-nor-11-hydroxy-Delta7,11-santonin
1,4-diacetoxy-2-isopropyl-5-methyl-benzene|1,4-Diacetoxy-2-isopropyl-5-methyl-benzol|2,5-diacetylthymol|2-hydroxythymol diacetate|2.5-Diacetoxy-p-cymol|Thymochinol-diacetat|Thymohydrochinon-diacetat
11-hydroxy-4alpha,5alpha-epoxy-1alphaH,10alphaH-13-norguai-7(11)-en-12,8alpha-olide
1-(2-hydroxy-4-methoxy-5-hydroxymethylphenyl)-E-4-hexen-1-one
(13S)-13-Methyl-(13r,14t)-11,12,13,14,15,16-hexahydro-cyclopenta[a]phenanthren-17-on|(13S)-13-methyl-(13r,14t)-11,12,13,14,15,16-hexahydro-cyclopenta[a]phenanthren-17-one|Oestrapentaen-(A.B)-on-(17)
1-(5-acetyl-2-hydroxy-4-methoxyphenyl)-3-methylbutan-1-one
1-methylene-19-nor-dasycarpid-3(18)-ene|12-ethylidene-6-methylene-2,3,4,5,6,7-hexahydro-1H-1,5-methano-azocino[4,3-b]indole|Dehydro-des-N-methyl-ulein
(1S,3R)-3-hydroxy-1-methylbutyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
5,6,7-trimethoxy-2,2-dimethyl-2H-chromene|Methyl-evodionol
3-(2-Hydroxy-3-methyl-3-butenyl)-4-hydroxybenzoic acid ethyl ester
Normianserin
CONFIDENCE standard compound; INTERNAL_ID 2229 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3277
Lacosamide
D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics D049990 - Membrane Transport Modulators CONFIDENCE standard compound; EAWAG_UCHEM_ID 3627
8-hydroxy-3-(4-hydroxypentyl)-3,4-dihydroisochromen-1-one
N-(4-[1,3]DIOXOLAN-2-YL-PYRIDIN-3-YL)-2,2-DIMETHYL-PROPIONAMIDE
2,2-[[(5-Methyl-1H-benzotriazol-1-yl)methyl]imino]bisethanol
tert-butyl 3-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
(S)-METHYL-(2-PYRROLIDINYLMETHYL)-CARBAMIC ACID 1,1-DIMETHYLETHYL ESTER
3-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
(2S,4S)-Benzyl 2-(aminomethyl)-4-hydroxy-pyrrolidine-1-carboxylate
2-FLUORO-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZALDEHYDE
(S)-benzyl 3-(hydroxymethyl)piperazine-1-carboxylate
2-(2-carboxy-2-methylpropyl)-4,6-dimethylbenzoic acid
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
2,2,10,10-Tetramethyl-3,6,9-trioxa-2,10-disilaundecane
3-[[Tert-butyl(dimethyl)silyl]oxymethyl]benzaldehyde
(4-(Diisopropylcarbamoyl)pyridin-3-yl)boronic acid
1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethanone
tert-butyl 3-pyridin-4-yloxyazetidine-1-carboxylate
3-Cyano-6-hydroxy-N-(3-isopropoxypropyl)-4-methyl-2-pyridone
Ethanone, 1-(1,9-diazaspiro[5.5]undec-1-yl)-2,2,2-trifluoro
Ethanone, 1-(2,9-diazaspiro[5.5]undec-9-yl)-2,2,2-trifluoro
tert-Butyl (piperidin-3-ylmethyl)carbamate hydrochloride
(2-HYDROXY-5-METHYLPHENYL)(1-PHENYL-1H-PYRAZOL-4-YL)METHANONE
Benzenemethanol,2,3-dimethoxy-a-2-propen-1-yl-, 1-acetate
2-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
1-PYRROLIDINECARBOXYLIC ACID, 3-AMINO-4-(HYDROXYMETHYL)-, PHENYLMETHYL ESTER, (3R,4R)-
tert-Butyl 3-(methylamino)piperidine-1-carboxylate hydrochloride
tert-Butyl 3-(aminomethyl)piperidine-1-carboxylate hydrochloride
tert-Butyl 4-(methylamino)piperidine-1-carboxylate hydrochloride
TERT-BUTYL METHYL(PIPERIDIN-4-YL)CARBAMATE HYDROCHLORIDE
1-[2-HYDROXY-4-(OXIRAN-2-YLMETHOXY)-3-PROPYLPHENYL]ETHAN-1-ONE
Benzyl cis-3-amino-4-(hydroxymethyl)-1-pyrrolidinecarboxylate
2-METHOXY-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENOL
N-[3-(1,3-dioxolan-2-yl)pyridin-4-yl]-2,2-dimethylpropanamide
2,2-dimethyl-N-(3-trimethylsilylpyridin-2-yl)propanamide
2,2-dimethyl-N-(3-trimethylsilylpyridin-4-yl)propanamide
(7BR,10AR)-2,3,4,7B,8,9,10,10A-OCTAHYDRO-1H-CYCLOPENTA[B][1,4]DIAZEPINO[6,7,1-HI]INDOLE HYDROCHLORIDE
Verofylline
C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator
Amfetaminil
C78272 - Agent Affecting Nervous System > C47795 - CNS Stimulant
4-((Tert-ButyldiMethylsilyloxy)Methyl)benzaldehyde
TERT-BUTYL 6-FORMYL-3,4-DIHYDROPYRROLO[1,2-A]PYRAZINE-2(1H)-CARBOXYLATE
6-Amino-5-methoxypyridine-3-boronic acid pinacol ester
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
1-(3,4-dimethoxyphenyl)cyclopentane-1-carboxylic acid
tert-Butyl 2-oxo-1,2,7,8-tetrahydro-1,6-naphthyridine-6(5H)-carboxylate
tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate
(R)-tert-Butyl (piperidin-2-ylmethyl)carbamate hydrochloride
6H,12H-5,11-Methanodibenzo[b,f][1,5]diazocine,2,8-dimethyl-
(R)-2-acetyl-2-hydroxy-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
ethyl 2-[(2-methoxy-5-methylphenyl)hydrazinylidene]propanoate
3-Amino-2-methoxypyridine-5-boronic acid pinacol ester
2,2-[[(Methyl-1H-benzotriazol-1-yl)methyl]imino]bis-ethanol
4-Fluoro-2-formylbenzeneboronic acid pinacol ester
benzyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate
B-[4-(trans-4-Ethylcyclohexyl)-2-fluorophenyl]boronic acid
Fluorotrimethylsilylketene Ethyl Trimethylsilyl Acetal (mixture of isomers)
(2S,5R)-1-Boc-2,5-dimethylpiperazine hydrochloride
3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-one
2-(2-fluoro-4,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
4-Fluoro-3-formylbenzeneboronic acid pinacol ester
(R)-tert-Butyl 2-(aminomethyl)piperidine-1-carboxylate hydrochloride
(R)-tert-Butyl 3-(aminomethyl)piperidine-1-carboxylate hydrochloride
(S)-tert-Butyl 3-(aminomethyl)piperidine-1-carboxylate hydrochloride
tert-Butyl (piperidin-4-ylmethyl)carbamate hydrochloride
1,4,4-TRIMETHYL-7-OXO-4,5,6,7-TETRAHYDRO-1H-INDAZOLE-3-CARBOXYLIC ACID ETHYL ESTER
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
t-2-(3-(4-t-bu.-phenyl)-2-me-2-propenyl&
tert-Butyl 2-amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate
N-(2,3-DIMETHYL-4-NITROPHENYL)-2,2-DIMETHYLPROPIONAMIDE
N-(2,3-Dimethyl-6-nitrophenyl)-2,2-dimethylpropanamide
3,5-Dimethoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde
4H-Pyrido[1,2-a]pyrimidine-3-acetic acid, 6,7,8,9-tetrahydro-6-methyl-4-oxo-, ethyl ester
4H-Pyrido[1,2-a]pyrimidine-3-acetic acid, 6,7,8,9-tetrahydro-7-methyl-4-oxo-, ethyl ester
4H-Pyrido[1,2-a]pyrimidine-3-carboxylic acid, 1,6,7,8-tetrahydro-1,6-dimethyl-4-oxo-, ethyl ester
3-(4-Hydroxypentyl)-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one
Westerdijkin A
A methyl ester resulting from the formal condensation of the the carboxy group of {4-[(2-hydroxy-3-methylbut-3-en-1-yl)oxy]phenyl}acetic acid with methanol. It is a natural product isolated from the culture of the deep sea-derived fungus Aspergillus westerdijkiae SCSIO 05233.
Dihydropyriculariol
A hydroxybenzyl alcohol that is pyriculariol in which the aldehyde goup has been reduced to the corresponding alcohol.
3-Oxa-9,14,15,16-tetrazatricyclo[12.2.1.05,9]heptadeca-1(17),15-dien-10-one
(9-Methyldecyl)sulfamate
An organic sulfamate oxoanion that is the conjugate base of (9-methyldecyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii.
(3Z)-6-(2,5-Dihydroxy-4-methylphenyl)-5-hydroxy-3-hepten-2-one
(3Z)-9-methyldec-3-en-1-yl hydrogen sulfate
A sulfuric ester obtained by the formal condensation of (3Z)-9-methyldec-3-en-1-ol with sulfuric acid.
(3S,4E)-3-methyldec-4-en-1-yl hydrogen sulfate
A sulfuric ester obtained by the formal condensation of (3S,4E)-3-methyldec-4-en-1-ol with sulfuric acid.
2-Hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
Trimethylsilyl 2-(2-(2-methoxyethoxy)ethoxy)acetate
Methyl 2,3,4,6,-tetra-ortho-[D3]methyl-A-D-mannoside-D12
(2S,4R,5R)-2-methoxy-3,4,5-tris(trideuteriomethoxy)-6-(trideuteriomethoxymethyl)oxane
Paucine
N-caffeoylputrescine is a N-substituted putrescine. It is a conjugate base of a N-caffeoylputrescinium(1+). N-Caffeoylputrescine is a natural product found in Iochroma cyaneum, Solanum tuberosum, and Selaginella moellendorffii with data available.
Heptabarbital
N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CA - Barbiturates, plain C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate
Ubiquinone-1
A compound composed of the standard 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of a single isoprenoid unit. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
ALDH3A1-IN-1
ALDH3A1-IN-1 (Compound 18) is a potent inhibitor of ALDH3A1 with an IC50 of 1.61 μM. ALDH3A1-IN-1 is more potent than DEAB against patient-derived primary prostate tumor epithelial cells, as single agents or in combination research with docetaxel[1].
6-hydroxy-8a-methyl-3-methylidene-octahydronaphtho[2,3-b]furan-2,5-dione
(2'r,5s,6s)-5-hydroxy-2'-(2-hydroxypropan-2-yl)-2-methyl-4,5-dihydrospiro[1-benzofuran-6,1'-cyclopropan]-7-one
(2s)-2-hydroxy-4-methyl-2-[(1s)-1,2,2-trimethyl-4-oxocyclopentyl]cyclopent-4-ene-1,3-dione
6-[1-(2,3-dimethyloxiran-2-yl)prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
methyl (2e)-3-{5-[(2e)-4-hydroxy-3-methylbut-2-en-1-yl]-3-methylimidazol-4-yl}prop-2-enoate
6-[(1z)-1-[(2s,3s)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
ethyl 4-hydroxy-3-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]benzoate
(2s)-7-hydroxy-2-(3-hydroxypropyl)-6,8-dimethyl-2,3-dihydro-1-benzopyran-4-one
5-hydroxy-2'-(2-hydroxypropan-2-yl)-2-methyl-4,5-dihydrospiro[1-benzofuran-6,1'-cyclopropan]-7-one
(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium
(3r)-10,12-dihydroxy-3-methyl-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one
3a-hydroxy-2-(2-hydroxypropan-2-yl)-5-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran-6-one
(2s,3s)-6-[(1r)-1,2-dihydroxyethyl]-3-hydroxy-2,5,7-trimethyl-2,3-dihydroinden-1-one
1-{2,6-dihydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propan-1-one
2-[n'-(2-hydroxy-2-methylpropyl)ethanimidamido]benzoic acid
(1e,3s,4s,5e)-1-[3-hydroxy-2-(hydroxymethyl)phenyl]hepta-1,5-diene-3,4-diol
2-hydroxy-3-methoxy-4-methyl-5-(3-methylbut-2-en-1-yl)benzoic acid
4-hydroxy-9,13-dimethyl-6,14-dioxatetracyclo[8.4.0.0¹,¹³.0³,⁷]tetradec-3-en-5-one
[(2r)-2-(2-hydroxy-4-methylphenyl)oxiran-2-yl]methyl 2-methylpropanoate
2,3-dimethoxy-6-(2-methylprop-1-en-1-yl)phenyl acetate
2,7-diethyl-2,3,8-trihydroxy-3,4-dihydronaphthalen-1-one
(1s,5s,6s)-4-({[(2z)-2-methylbut-2-enoyl]oxy}methyl)-7-oxa-1λ⁵-azatricyclo[4.2.2.0¹,⁵]dec-3-en-1-ylium
(2R,3S)- pterosin Q
{"Ingredient_id": "HBIN006502","Ingredient_name": "(2R,3S)- pterosin Q","Alias": "NA","Ingredient_formula": "C14H18O4","Ingredient_Smile": "CC1C(C2=CC(=C(C(=C2C1=O)C)C(CO)O)C)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "41785","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(2R,3S)- pterosin S
{"Ingredient_id": "HBIN006503","Ingredient_name": "(2R,3S)- pterosin S","Alias": "NA","Ingredient_formula": "C14H18O4","Ingredient_Smile": "CC1C(C2=CC(=C(C(=C2C1=O)CO)CCO)C)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "41786","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
