Exact Mass: 278.1733
Exact Mass Matches: 278.1733
Found 500 metabolites which its exact mass value is equals to given mass value 278.1733,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Dibutyl phthalate
Di-n-phtalate is a manufactured chemical that does not occur naturally. It is an odorless and oily liquid that is colorless to faint yellow in color. It is slightly soluble in water and does not evaporate easily. Di-n-phtalate is used to make plastics more flexible and is also in carpet backings, paints, glue, insect repellents, hair spray, nail polish, and rocket fuel. N-butyl phthalate is a colorless oily liquid. It is insoluble in water. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams. It is combustible though it may take some effort to ignite. It is used in paints and plastics and as a reaction media for chemical reactions. Dibutyl phthalate is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. It has a role as an environmental contaminant, a teratogenic agent, a plasticiser, a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a phthalate ester and a diester. It is functionally related to a butan-1-ol. Dibutyl phthalate is used in making flexible plastics that are found in a variety of consumer products. It appears to have relatively low acute (short-term) and chronic (long-term) toxicity. No information is available regarding the effects in humans from inhalation or oral exposure to dibutyl phthalate, and only minimal effects have been noted in animals exposed by inhalation. No studies are available on the reproductive, developmental, or carcinogenic effects of dibutyl phthalate in humans. Animal studies have reported developmental and reproductive effects from oral exposure. EPA has classified dibutyl phthalate as a Group D, not classifiable as to human carcinogenicity. Dibutyl phthalate is a natural product found in Scutellaria amoena, Eleutherococcus sessiliflorus, and other organisms with data available. Dibutyl phthalate is found in cloves. DBP was added to the California Proposition 65 (1986) list of suspected teratogens in November 2006. It is a suspected endocrine disruptor. It was used in some nail polishes; all major producers began eliminating this chemical from nail polishes in the Fall of 2006. Dibutyl phthalate (DBP) is a commonly used plasticizer. It is also used as an additive to adhesives or printing inks. It is soluble in various organic solvents, e.g. in alcohol, ether and benzene. DBP is also used as an ectoparasiticide. A plasticizer used in most plastics and found in water, air, soil, plants and animals. It may have some adverse effects with long-term exposure. DBP was added to the California Proposition 65 (1986) list of suspected teratogens in November 2006. It is a suspected endocrine disruptor. It was used in some nail polishes; all major producers began eliminating this chemical from nail polishes in the Fall of 2006.; Dibutyl phthalate (DBP) is a commonly used plasticizer. It is also used as an additive to adhesives or printing inks. It is soluble in various organic solvents, e.g. in alcohol, ether and benzene. DBP is also used as an ectoparasiticide. Dibutyl phthalate is found in kohlrabi and cloves. Dibutyl phthalate is found in cloves. DBP was added to the California Proposition 65 (1986) list of suspected teratogens in November 2006. It is a suspected endocrine disruptor. It was used in some nail polishes; all major producers began eliminating this chemical from nail polishes in the Fall of 2006. Dibutyl phthalate (DBP) is a commonly used plasticizer. It is also used as an additive to adhesives or printing inks. It is soluble in various organic solvents, e.g. in alcohol, ether and benzene. DBP is also used as an ectoparasiticide. A phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents D010968 - Plasticizers ATC code: P03BX03 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10079; ORIGINAL_PRECURSOR_SCAN_NO 10075 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10082; ORIGINAL_PRECURSOR_SCAN_NO 10080 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10083; ORIGINAL_PRECURSOR_SCAN_NO 10080 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10016; ORIGINAL_PRECURSOR_SCAN_NO 10013 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10065; ORIGINAL_PRECURSOR_SCAN_NO 10063 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10036; ORIGINAL_PRECURSOR_SCAN_NO 10031 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3670 EAWAG_UCHEM_ID 3670; CONFIDENCE standard compound INTERNAL_ID 4180; CONFIDENCE standard compound CONFIDENCE standard compound; INTERNAL_ID 4180 CONFIDENCE standard compound; INTERNAL_ID 8224 CONFIDENCE standard compound; INTERNAL_ID 199
Monoethylhexyl phthalic acid
Monoethylhexyl phthalic acid (MEHP) is an active metabolite of Bis(2-ethylhexyl)phthalate (DEHP). DEHP measured from the blood of pregnant women have been significantly associated with the decreased penis width, shorter anogenital distance, and the incomplete descent of testes of their newborn sons, replicating effects identified in animals(Wikipedia). DEHP hydrolyzes to MEHP via the enzyme Bis(2-ethylhexyl)phthalate acylhydrolase(3.1.1.60)and subsequently to phthalate salts. The released alcohol is susceptible to oxidation to the aldehyde and carboxylic acid. Monoethylhexyl phthalic acid (MEHP) is an active metabolite of Bis(2-ethylhexyl)phthalate (DEHP). DEHP measured from the blood of pregnant women have been significantly associated with the decreased penis width, shorter anogenital distance, and the incomplete descent of testes of their newborn sons, replicating effects identified in animals. DEHP hydrolyzes to MEHP via the enzyme Bis(2-ethylhexyl)phthalate acylhydrolase(3.1.1.60)and subsequently to phthalate salts. The released alcohol is susceptible to oxidation to the aldehyde and carboxylic acid. [HMDB] CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10026; ORIGINAL_PRECURSOR_SCAN_NO 10023 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4968; ORIGINAL_PRECURSOR_SCAN_NO 4967 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4980; ORIGINAL_PRECURSOR_SCAN_NO 4979 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4973; ORIGINAL_PRECURSOR_SCAN_NO 4971 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9948; ORIGINAL_PRECURSOR_SCAN_NO 9944 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9960; ORIGINAL_PRECURSOR_SCAN_NO 9957 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9947; ORIGINAL_PRECURSOR_SCAN_NO 9946 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9930; ORIGINAL_PRECURSOR_SCAN_NO 9925 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4975; ORIGINAL_PRECURSOR_SCAN_NO 4972 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4995; ORIGINAL_PRECURSOR_SCAN_NO 4994 CONFIDENCE standard compound; INTERNAL_ID 1238; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4973; ORIGINAL_PRECURSOR_SCAN_NO 4969 Phthalic acid mono-2-ethylhexyl ester (MEHP) is a major bioactive metabolite of diethylhexyl phthalate (DEHP), which inhibits the 17, 20 lyase activity of CYP17[1]. Phthalic acid mono-2-ethylhexyl ester (MEHP) is a major bioactive metabolite of diethylhexyl phthalate (DEHP), which inhibits the 17, 20 lyase activity of CYP17[1].
Diisobutyl phthalate
Di-(2-methylpropyl)-phthalate, also known as dibp or isobutyl phthalate, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Di-(2-methylpropyl)-phthalate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Di-(2-methylpropyl)-phthalate can be found in kohlrabi, which makes di-(2-methylpropyl)-phthalate a potential biomarker for the consumption of this food product. Di-(2-methylpropyl)-phthalate can be found primarily in urine. Di-(2-methylpropyl)-phthalate is a non-carcinogenic (not listed by IARC) potentially toxic compound. Phthalate esters are endocrine disruptors. Animal studies have shown that they disrupt reproductive development and can cause a number of malformations in affected young, such as reduced anogenital distance (AGD), cryptorchidism, hypospadias, and reduced fertility. The combination of effects associated with phthalates is called phthalate syndrome’ (A2883) (T3DB). DIBP is an odorless plasticizer and has excellent heat and light stability. It is the lowest cost plasticizer for cellulose nitrate. DIBP has lower density and freezing point than DBP (dibutyl phthalate, CAS No.: 84-74-2). It has similar properties as dibutyl phthalate and can be used as a substitute for it. CONFIDENCE standard compound; INTERNAL_ID 1189; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10016; ORIGINAL_PRECURSOR_SCAN_NO 10013 CONFIDENCE standard compound; INTERNAL_ID 1189; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10059; ORIGINAL_PRECURSOR_SCAN_NO 10056 CONFIDENCE standard compound; INTERNAL_ID 1189; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10032; ORIGINAL_PRECURSOR_SCAN_NO 10030 CONFIDENCE standard compound; INTERNAL_ID 1189; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10082; ORIGINAL_PRECURSOR_SCAN_NO 10080 CONFIDENCE standard compound; INTERNAL_ID 1189; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9953; ORIGINAL_PRECURSOR_SCAN_NO 9950 CONFIDENCE standard compound; INTERNAL_ID 1189; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9952; ORIGINAL_PRECURSOR_SCAN_NO 9950
1-(4-Hydroxy-3-methoxyphenyl)-3-decanone
1-(4-Hydroxy-3-methoxyphenyl)-3-decanone is found in alcoholic beverages. 1-(4-Hydroxy-3-methoxyphenyl)-3-decanone is from grains of paradise (Amomum melegueta) and ginger (Zingiber officinale).Paradol is the active flavor constituent of the seeds of Guinea pepper (Aframomum melegueta). The seed is also known as Grains of paradise. Paradol has been found to have antioxidative and antitumor promoting effects. It is used in flavors as an essential oil to give spiciness. (Wikipedia [6]-Paradol is a member of phenols, a ketone and a monomethoxybenzene. Paradol is a natural product found in Aframomum angustifolium, Aframomum melegueta, and Zingiber officinale with data available. From grains of paradise (Amomum melegueta) and ginger (Zingiber officinale) Paradol is a pungent phenolic substance found in ginger and other Zingiberaceae plants. Paradol is an effective inhibitor of tumor promotion in mouse skin carcinogenesis, binds to cyclooxygenase (COX)-2 active site. Paradol is a pungent phenolic substance found in ginger and other Zingiberaceae plants. Paradol is an effective inhibitor of tumor promotion in mouse skin carcinogenesis, binds to cyclooxygenase (COX)-2 active site.
Panaxytriol
Panaxytriol is found in tea. Panaxytriol is found in ginsen Found in ginseng
Phenylalanylisoleucine
Phenylalanylisoleucine is a dipeptide composed of phenylalanine and isoleucine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Leucylphenylalanine
Leucylphenylalanine is a dipeptide composed of leucine and phenylalanine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. Leucyl-phenylalanine belongs to the class of organic compounds known as dipeptides.
(x)-2-Heptanol glucoside
(x)-2-Heptanol glucoside is found in herbs and spices. (x)-2-Heptanol glucoside occurs in oil of ginger (Zingiber officinale Occurs in oil of ginger (Zingiber officinale). (x)-2-Heptanol glucoside is found in herbs and spices.
Longistylin C
Longistylin C is found in pulses. Longistylin C is isolated from Cajanus cajan (pigeon pea). Isolated from Cajanus cajan (pigeon pea). Longistylin C is found in pulses.
8-Acetoxy-4-acoren-3-one
8-Acetoxy-4-acoren-3-one is found in herbs and spices. 8-Acetoxy-4-acoren-3-one is a constituent of Acorus calamus (sweet flag)
Triprolidine
Triprolidine is only found in individuals that have used or taken this drug. It is the first generation histamine H1 antagonist used in allergic rhinitis; asthma; and urticaria. It is a component of cough and cold medicines. It may cause drowsiness. [PubChem]Triprolidine binds to the histamine H1 receptor. This blocks the action of endogenous histamine, which subsequently leads to temporary relief of the negative symptoms brought on by histamine. R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018926 - Anti-Allergic Agents
Isoleucyl-Phenylalanine
Isoleucyl-Phenylalanine is a dipeptide composed of isoleucine and phenylalanine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.
alpha-CEHC
alpha-Carboxyethyl hydrochroman (alpha-CEHC) has been identified as a major water-soluble metabolite of vitamin E, which circulates in the blood and is excreted in the urine (PMID: 12420750). About one-third of the alpha-CEHC circulating in the blood is present as alpha-CEHC glucuronide (PMID: 10552913). 2,5,7,8-tetramethyl-2-(2-carboxyethyl)-6-hydroxychroman (alpha-CEHC) has been identified as a major water-soluble metabolite of vitamin E, which circulates in the blood and is excreted with the urine. (PMID 12420750) [HMDB]
2-ethyl-1,5-dimethyl-3,3-diphenylpyrrolinium (EDDP)
2-ethyl-1,5-dimethyl-3,3-diphenylpyrrolinium (EDDP) is a metabolite of methadone. Methadone (also known as Symoron, Dolophine, Amidone, Methadose, Physeptone, Heptadon, Phy and many other names) is a synthetic opioid, used medically as an analgesic and a maintenance anti-addictive for use in patients with opioid dependency. It was developed in Germany in 1937. Although chemically unlike morphine or heroin, methadone acts on the same opioid receptors as these drugs, and thus has many of the same effects. (Wikipedia)
keratan sulfate I
keratan sulfate I, also known as Keratan sulfuric acid I or 4-(3-Butoxy-4-methoxybenzyl)-2-imidazolidinone, is classified as a member of the Anisoles. Anisoles are organic compounds containing a methoxybenzene or a derivative thereof. keratan sulfate I is considered to be practically insoluble (in water) and relatively neutral D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors
2-[1-(4-Methylphenyl)-3-(1-pyrrolidinyl)prop-1-enyl]pyridine
3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid
D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D020011 - Protective Agents > D000975 - Antioxidants
3-Methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzaldehyde
2,5,7,8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-
Cuprizone
D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors D064449 - Sequestering Agents > D002614 - Chelating Agents
LF
Leucyl-phenylalanine, also known as (2s,3s)-(2-2h,3-2h)-leucine-(S)-phenylalanine or leu-phe, is a member of the class of compounds known as dipeptides. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Leucyl-phenylalanine is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Leucyl-phenylalanine can be found primarily in blood, feces, and urine. Leucyl-phenylalanine belongs to the class of organic compounds known as dipeptides.
[1S-(1R*,2E,4R*,5R*,6E,10R*)]-3,7,11,11-Tetramethylbicyclo[8.1.0]undeca-2,6-diene-4,5-diol 5-acetate
2-[4-Methyl-2-(2-methylpropoxy)phenyl]-oxiranemethanol acetate
[4aR-(4aalpha,5alpha,8abeta,9abeta)]-9a-Ethoxy-4a,5,6,7,8,8a,9,9a-octahydro-3,4a,5-trimethyl-naphtho[2,3-b]furan-2(4H)-one
4-epi-7alpha,15-dihydroxypodocarp-8(14)-en-13-one
4alpha,5alpha-Epoxy-3-oxo-4(15)-dihydrocostic acid methyl ester
[1S-(1R*,2E,4R*,5R*,6E,10R*)]-3,7,11,11-Tetramethylbicyclo[8.1.0]undeca-2,6-diene-4,5-diol 4-acetate
[S-[R*,S*-(E)]]-6-[6-(Acetyloxy)-1,5-dimethyl-4-hexenyl]-3-methyl-2-cyclohexen-1-one
3-[(Acetyloxy)methyl]-6-(1,5-dimethyl-4-hexenyl)-2-cyclohexen-1-one
Santacruzamate A
Santacruzamate A is an organooxygen compound and an organonitrogen compound. It is functionally related to a gamma-amino acid. santacruzamate A is a natural product found in Cyanobacterium and Symploca with data available. D004791 - Enzyme Inhibitors > D056572 - Histone Deacetylase Inhibitors Santacruzamate A (CAY-10683) is a potent and selective HDAC2 inhibitor with an IC50 of 119 pM[1].
((1S*,2S*)-1-methoxy-5-(2-methoxyethyl)-2,4,6-trimethyl-2,3-dihydro-1H-inden-2-yl)methanol|applanatine A
(3Z,4R)-3-(dodec-11-en-1-ylidene)-4,5-dihydro-4-hydroxy-5-methylidenefuran-2(3H)-one|litsealiicolide B
(+)-oploxyne A|9,10-epoxyheptadeca-4,6-diyne-3,8-diol|oploxyne A
(1E,4R,4aR,5S,6R,8aR)-5,6-epoxy-4-isopropyl-6-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-methanol acetate
demethoxycarbonyl-3,14,15,16,17,18-hexahydrogambirtannine
1alpha-acetoxy-4alpha,14-epoxy-5,10-bis-epi-eudesma-11(13)-ene|Ac-(1alpha,4alpha,5beta,10alpha)-4,14-Epoxy-11-eudesmen-1-ol
1-Ac-(1alpha,5beta,10alpha)-4(15),11-Eudesmadiene-1,14-diol|1alpha-acetoxy-14-hydroxy-5,10-bis-epi-eudesma-4(15),11(13)-diene
Multicaulin
A diterpenoid that is phenanthrene substituted by a methoxy group at position 6, methyl groups at position 1 and 2 and an isopropyl group at position 7. A norabietane derivative, it is isolated from the roots of Salvia multicaulis and exhibits antitubercular activity.
4beta-acetoxy-1alpha,2alpha-epoxy-bisabola-3(15),10-diene
2-Methylpropanoyl-3-Hydroxy-5,7-megastigmadien-9-one|Quiesone
1alpha-acetoxy-6beta,7alphaH-10alpha-methylisodauc-4-en-14-al
(2E,3R,4R,9E)-2-(dodeca-9,11-dienylidene)-3-hydroxy-4-methylbutanolide
7-Hydroxy-heptadeca-10t.16-dien-8-insaeure|7-Hydroxy-heptadecadien-(trans-10,16)-in-(8)-saeure|7-hydroxy-trans-10,16-heptadecadien-8-ynoic acid
15-hydroxyisocostic acid methyl ester 15-O-methyl ether
3-(1,3,5,7,9-Tetradecapentaenyloxy)-1,2-propanediol,
(3S,9S,10S)-heptadec-16-ene-4,6-diyne-3,9,10-triol|panaxjapyne C|panaxjapyne-C
(4R,5R,9R,10R,13R)-13-hydroxypodocarp-8(14)-en-19-oic acid
7-Methyl-13-phenyltrideca-4,6,8,10,12-pentaen-3-on|Asperyellon
(2E)-3-formyl-5-(2,6,6-trimethylcyclohex-2-enyl)pent-2-enyl acetate
14-Ac-(1alpha,5beta,10alpha)-3,11-Eudesmadiene-1,14-diol|14-acetoxy-1alpha-hydroxy-5,10-bis-epi-eudesma-3,11(13)-diene
capsidiol 3-acetate
An acetate ester resulting from the formal condensation of the hydroxy group at position 3 of capsidiol with acetic acid. It is a phytoalexin produced by Nicotiana benthamiana against potato virus X.
8-methyl-13-phenyltrideca-4,6,8,10,12-pentaen-3-one
14-Ac-(1alpha,5beta,10alpha)-4(15),11-Eudesmadiene-1,14-diol|14-acetoxy-1alpha-hydroxy-5,10-bis-epi-eudesma-4(15),11(13)-diene
acetic acid 1-methyl-3-(2,2,6-trimethyl-7-oxa-bicyclo[4.1.0]hept-1-yl)-1-vinyl-allyl ester
(5S)-3-(dodec-11-ynyl)-4-hydroxy-5-methylfuran-2(5H)-one|rotundifolide B
3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid
D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D020011 - Protective Agents > D000975 - Antioxidants
C14-SAS (TENTATIVE)
TENTATIVELY IDENTIFIED SPECTRUM ONLY!!!!!!!!!; Extracted (without noise removal) from WIN_N: mz277_18_rt20_90_HCD60_C14-SAS; CONFIDENCE Tentative identification: best match only (Level 3)
NP1EC (TENTATIVE)
TENTATIVELY IDENTIFIED SPECTRUM ONLY!!!!!!!!!; Extracted (without noise removal) from ZUG_N: mz277_18_rt17_98_HCD60_NP1EC; CONFIDENCE Tentative identification: best match only (Level 3)
triprolidine
R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018926 - Anti-Allergic Agents
Ile-phe
A dipeptide formed from L-isoleucine and L-phenylalanine residues.
Leu-phe
A dipeptide formed from L-leucine and L-phenylalanine residues. Leucyl-phenylalanine belongs to the class of organic compounds known as dipeptides.
Phe-ile
A dipeptide formed from L-phenylalanine and L-isoleucine residues.
tert-Butyl 3-(4-aminophenoxy)pyrrolidine-1-carboxylate
methyl 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
tert-Butyl 4-(5-aminopyridin-2-yl)piperazine-1-carboxylate
(S)-tert-Butyl 2-isobutylpiperazine-1-carboxylate hydrochloride
4-(Pyridin-4-yloxy)-piperidine-1-carboxylic acid tert-butyl ester
1-(tetrahydro-2H-pyran-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
(R)-TERT-BUTYL 2-ISOBUTYLPIPERAZINE-1-CARBOXYLATE HYDROCHLORIDE
4-HYDROXY-3,4,5,6-TETRAHYDRO-2H-[2,4]BIPYRIDINYL-1-CARBOXYLIC ACID TERT-BUTYL ESTER
tert-butyl N-[(3R)-1-(5-aminopyridin-2-yl)pyrrolidin-3-yl]carbamate
(1-PYRIMIDIN-4-YL-PIPERIDIN-4-YL)-CARBAMIC ACID TERT-BUTYL ESTER
3-(4-HYDROXY-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole-5-boronic acid pinacol ester
1-(Tetrahydro-2H-pyran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
1-benzyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium,chloride
(R)-tert-butyl 3-tert-butylpiperazine-1-carboxylate hydrochloride
tert-butyl 3-tert-butylpiperazine-1-carboxylate hydrochloride
1-(Tetrahydro-2H-pyran-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
6-amino-2-[[3-(4-hydroxybutoxy)propyl]amino]-4-methyl-3-Pyridinecarbonitrile
(S)-tert-butyl 1-(5-aminopyridin-2-yl)pyrrolidin-3-ylcarbamate
5-Boc-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidine
4-(3-{[tert-butyl(dimethyl)silyl]oxy}propyl)benzaldehyde
tert-butyl 7-(2-hydroxyethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
4-[4-(cyclopentylamino)-2-methylpyrimidin-5-yl]benzonitrile
(2S,5R)-ethyl 5-(benzyloxyaMino)piperidine-2-carboxylate
4-[4-(1,1-DiMethylethyl)phenyl]-2,3-dihydro-2-Methyl-1H-inden-1-one
3-(3-HYDROXY-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
1-(Tetrahydro-2H-pyran-2-yl)-1H-imidazole-5-boronic acid pinacol ester
tert-Butyl [1-(5-aminopyridin-2-yl)pyrrolidin-3-yl]carbamate
1-(2-HYDROXY-PHENYL)-PIPERAZINE-4-CARBOXYLIC ACID TERT-BUTYL ESTER
[1-(2-hydroxymethyl-phenyl)-azetidin-3-yl]-carbamic acid tert-butyl ester
tert-butyl 4-(3-hydroxyphenyl)piperazine-1-carboxylate
tert-Butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate
tert-butyl (2R)-2-butylpiperazine-1-carboxylate,hydrochloride
tert-butyl (2S)-2-butylpiperazine-1-carboxylate,hydrochloride
tert-butyl 3-(2-methylpropyl)piperazine-1-carboxylate,hydrochloride
Diphemanil
A - Alimentary tract and metabolism > A03 - Drugs for functional gastrointestinal disorders > A03A - Drugs for functional gastrointestinal disorders > A03AB - Synthetic anticholinergics, quaternary ammonium compounds C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent
Pyridine, 2-[1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-, (E)-
1,9-Dihydro-9-(1-(1-hydroxyethyl)heptyl)-6H-purin-6-one
Asperenone
An enone that is (4E,6E,8E,10E,12E)-8-methyl-13-phenyltrideca-4,6,8,10,12-pentaene in which the two methylene hydrogens at position 3 have been replaced by an oxo group. Originally isolated from Aspergillus niger.
1-(Diethylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
N-[4-(4-morpholinyl)phenyl]carbamic acid butyl ester
(4r)-4-(3-Butoxy-4-Methoxybenzyl)imidazolidin-2-One
Paradol
Paradol is a pungent phenolic substance found in ginger and other Zingiberaceae plants. Paradol is an effective inhibitor of tumor promotion in mouse skin carcinogenesis, binds to cyclooxygenase (COX)-2 active site. Paradol is a pungent phenolic substance found in ginger and other Zingiberaceae plants. Paradol is an effective inhibitor of tumor promotion in mouse skin carcinogenesis, binds to cyclooxygenase (COX)-2 active site.
(3S,9R,10R)-Panaxytriol
A natural product found in Panax japonicus var. major.
6-tert-butyl-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
1-(2-Methyl-6-propan-2-ylphenyl)-5-phenyltetrazole
N,N-dimethyl-2-(5,6,7-trimethoxy-1H-indol-3-yl)ethanamine
6-(Diisopropylamino)-6-(thiophen-3-yl)hexanenitrile
(1S,12S,13R,14R,15E)-15-ethylidene-13-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene
N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-alaninamide
1-(2-(2-Methyl-5-pyridyl)ethyl)-2,3,5-trimethylindole
[3-(3-Acetyloxy-2-hydroxypropoxy)-1-carboxypropyl]-trimethylazanium
Cuprizone
D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors D064449 - Sequestering Agents > D002614 - Chelating Agents
RO 20-1724
D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors
phe-leu
A dipeptide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of L-leucine.
Phe-Leu zwitterion
A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Phe-Leu.
DREADD agonist 21
DREADD agonist 21 is a potent human muscarinic acetylcholine M3 receptors (hM3Dq) agonist (EC50=1.7 nM)[1].
[(1s,2s,9ar)-2-hydroxy-octahydro-1h-quinolizin-1-yl]methyl 1h-pyrrole-2-carboxylate
[1-methoxy-5-(2-methoxyethyl)-2,4,6-trimethyl-1,3-dihydroinden-2-yl]methanol
8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2h-benzo[8]annulen-7-yl acetate
16-ethylidene-2-methylidene-4,14-diazatetracyclo[12.2.2.0³,¹¹.0⁵,¹⁰]octadeca-3(11),5,7,9-tetraene
2-(2-hydroxy-4-methylphenyl)-6-methylheptan-4-yl acetate
3,4a,5-trimethyl-3ah,4h,5h,6h,7h,8h,8ah,9h,9ah-naphtho[2,3-b]furan-4-yl acetate
(1s)-1-[(1s,3ar,7s,7as)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1h-inden-1-yl]ethyl acetate
2-[7-(hydroxymethyl)-6-pentyl-2,3-dihydro-1-benzofuran-2-yl]propan-2-ol
(1r,2r,9s,10r,14s)-14-hydroxy-7,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecane-6,16-dione
[(1s,2s,7s,8r,10r)-10-hydroxy-6,6-dimethyl-9-methylidenetricyclo[5.4.0.0²,⁸]undecan-2-yl]methyl acetate
(1s,2r,4r,7r,8ar)-4-hydroxy-1,8a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,6,7,8-hexahydro-1h-naphthalen-2-yl acetate
(3e,4r,5r)-3-[(9e)-dodeca-9,11-dien-1-ylidene]-4-hydroxy-5-methyloxolan-2-one
7-methyl-4-(prop-1-en-2-yl)-12-oxatricyclo[5.3.2.0¹,⁶]dodecan-10-yl acetate
3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaene
(1s,2r,4s,6s,8s)-2-hydroxy-8,11,11-trimethyl-3-methylidenetricyclo[6.3.0.0²,⁶]undecan-4-yl acetate
(1r,5as,9as,9br)-1-ethoxy-6,6,9a-trimethyl-1h,5h,5ah,7h,8h,9h,9bh-naphtho[1,2-c]furan-3-one
(2s)-2-[(1r,8s,8as)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl acetate
(2r)-2-[(1r,8s,8as)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl acetate
6-formyl-4-isopropyl-1-methyl-3,4,4a,7,8,8a-hexahydro-2h-naphthalen-1-yl acetate
4-{[ethoxy(hydroxy)methylidene]amino}-n-(2-phenylethyl)butanimidic acid
(1r,2s,9s,15s)-11-imino-9-propyl-10-oxa-6,8,12-triazatetracyclo[6.6.1.0²,⁶.0¹²,¹⁵]pentadecan-7-one
1-{1-methoxy-7,9b-dimethyl-3h,3ah,5ah,6h,7h,8h,9h,9ah-naphtho[1,2-c]furan-1-yl}ethanone
(8e)-2-[(5e)-hept-5-en-1-yl]-8-(hydroxyimino)-3-methyl-6h,7h,8ah-pyrrolo[2,1-b][1,3]oxazin-4-one
3-hydroxy-1,6-dimethyl-4-(propan-2-ylidene)-2,3,4a,7,8,8a-hexahydro-1h-naphthalen-2-yl acetate
(5r)-5-hydroxy-1-methyl-3-methylidene-4-[(2e,4z)-7-methylocta-2,4-dienoyl]piperazin-2-one
(1s,2s,6s,7s,11s)-8-(hydroxymethyl)-1,2,6-trimethyltricyclo[5.3.1.0²,⁶]undec-8-en-11-yl acetate
(3z,4r)-3-(dodec-11-en-1-ylidene)-4-hydroxy-5-methylideneoxolan-2-one
1-[(1r,3ar,5as,7r,9ar,9bs)-1-methoxy-7,9b-dimethyl-3h,3ah,5ah,6h,7h,8h,9h,9ah-naphtho[1,2-c]furan-1-yl]ethanone
1-heptadecene-11,13-diyne-8,9,10-triol
{"Ingredient_id": "HBIN002571","Ingredient_name": "1-heptadecene-11,13-diyne-8,9,10-triol","Alias": "NA","Ingredient_formula": "C17H26O3","Ingredient_Smile": "CCCC#CC#CC(C(C(CCCCCC=C)O)O)O","Ingredient_weight": "278.4 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "9201","PubChem_id": "10423696","DrugBank_id": "NA"}
1-hydroxy-2,6,10-farnesatrien-9-one
{"Ingredient_id": "HBIN002619","Ingredient_name": "1-hydroxy-2,6,10-farnesatrien-9-one","Alias": "NA","Ingredient_formula": "C17H26O3","Ingredient_Smile": "NA","Ingredient_weight": "278.39","OB_score": "NA","CAS_id": "75911-00-1","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "9183","PubChem_id": "NA","DrugBank_id": "NA"}
2-acetoxyacorenone
{"Ingredient_id": "HBIN005111","Ingredient_name": "2-acetoxyacorenone","Alias": "NA","Ingredient_formula": "C17H26O3","Ingredient_Smile": "CC1CC(C(C12CC=C(C(=O)C2)C)C(C)C)OC(=O)C","Ingredient_weight": "278.4 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "34411","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "10850234","DrugBank_id": "NA"}
