Exact Mass: 312.217472
Exact Mass Matches: 312.217472
Found 500 metabolites which its exact mass value is equals to given mass value 312.217472,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Yakuchinone-A
1-(4-hydroxy-3-methoxyphenyl)-7-phenyl-3-heptanone is a ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a phenyl group at position 7. Isolated from in Alpinia oxyphylla, it exhibits antineoplastic and inhibitory activities against COX-1, COX-2 and NO synthase. It has a role as a metabolite, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an antineoplastic agent. It is a monomethoxybenzene, a member of phenols and a ketone. Yakuchinone-A is a natural product found in Alpinia oxyphylla with data available. Yakuchinone A is a natural product isolated from the fruit of Alpinia oxyphylla, which can induce apoptosis and has anticancer and anti-inflammatory activities[1]. Yakuchinone A is a natural product isolated from the fruit of Alpinia oxyphylla, which can induce apoptosis and has anticancer and anti-inflammatory activities[1].
Oseltamivir
C16H28N2O4 (312.20489680000003)
Oseltamivir is only found in individuals that have used or taken this drug. It is an acetamido cyclohexene that is a structural homolog of sialic acid and inhibits neuraminidase. [PubChem]Oseltamivir is an ethyl ester prodrug requiring ester hydrolysis for conversion to the active form, oseltamivir carboxylate. The proposed mechanism of action of oseltamivir is inhibition of influenza virus neuraminidase with the possibility of alteration of virus particle aggregation and release. J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AH - Neuraminidase inhibitors COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000890 - Anti-Infective Agents > D000998 - Antiviral Agents C254 - Anti-Infective Agent > C281 - Antiviral Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 658 CONFIDENCE standard compound; INTERNAL_ID 2068 D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Levonorgestrel
A synthetic progestational hormone with actions similar to those of progesterone and about twice as potent as its racemic or (+-)-isomer (norgestrel). It is used for contraception, control of menstrual disorders, and treatment of endometriosis. It is usually supplied in a racemic mixture (Norgestrel, 6533-00-2). Only the levonorgestrel isomer is active. G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03A - Hormonal contraceptives for systemic use > G03AD - Emergency contraceptives G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03A - Hormonal contraceptives for systemic use > G03AC - Progestogens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents
Granisetron
C18H24N4O (312.19500139999997)
Granisetron is only found in individuals that have used or taken this drug. It is a serotonin receptor (5HT-3 selective) antagonist that has been used as an antiemetic and antinauseant for cancer chemotherapy patients. [PubChem]Granisetron is a potent, selective antagonist of 5-HT3 receptors. The antiemetic activity of the drug is brought about through the inhibition of 5-HT3 receptors present both centrally (medullary chemoreceptor zone) and peripherally (GI tract). This inhibition of 5-HT3 receptors in turn inhibits the visceral afferent stimulation of the vomiting center, likely indirectly at the level of the area postrema, as well as through direct inhibition of serotonin activity within the area postrema and the chemoreceptor trigger zone. A - Alimentary tract and metabolism > A04 - Antiemetics and antinauseants > A04A - Antiemetics and antinauseants > A04AA - Serotonin (5ht3) antagonists C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist > C94726 - 5-HT3 Receptor Antagonist D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents C78272 - Agent Affecting Nervous System > C267 - Antiemetic Agent D005765 - Gastrointestinal Agents > D000932 - Antiemetics D002491 - Central Nervous System Agents Granisetron (BRL 43694) is a serotonin 5-HT3 receptor antagonist used as an antiemetic to treat nausea and vomiting following chemotherapy.
Praziquantel
C19H24N2O2 (312.18376839999996)
Praziquantel is only found in individuals that have used or taken this drug. It is an anthelmintic used in most schistosome and many cestode infestations. [PubChem]Praziquantel works by causing severe spasms and paralysis of the worms muscles. This paralysis is accompanied - and probably caused - by a rapid Ca 2+ influx inside the schistosome. Morphological alterations are another early effect of praziquantel. These morphological alterations are accompanied by an increased exposure of schistosome antigens at the parasite surface. The worms are then either completely destroyed in the intestine or passed in the stool. An interesting quirk of praziquantel is that it is relatively ineffective against juvenile schistosomes. While initially effective, effectiveness against schistosomes decreases until it reaches a minimum at 3-4 weeks. Effectiveness then increases again until it is once again fully effective at 6-7 weeks. Glutathione S-transferase (GST), an essential detoxification enzyme in parasitic helminths, is a major vaccine target and a drug target against schistosomiasis. Schistosome calcium ion channels are currently the only known target of praziquantel. P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02B - Antitrematodals > P02BA - Quinoline derivatives and related substances D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent
13-L-Hydroperoxylinoleic acid
(9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate, also known as 13s-hydroperoxy-9z,11e-octadecadienoic acid or 13(S)-hpode, belongs to lineolic acids and derivatives class of compounds. Those are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Thus, (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate is considered to be an octadecanoid lipid molecule (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate can be synthesized from octadeca-9,11-dienoic acid (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate can also be synthesized into pinellic acid and 13(S)-HPODE methyl ester (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate can be found in a number of food items such as lingonberry, lemon thyme, watermelon, and agave, which makes (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate a potential biomarker for the consumption of these food products (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate can be found primarily in blood. 13-L-Hydroperoxylinoleic acid (13(S)-HPODE) is one of the primary products of the major polyunsaturated fatty acids (linoleic acid and arachidonic acid) from the 15-lipoxygenase pathway (EC 1.13.11.31). 13(S)-HPODE is a rather unstable metabolite and is rapidly metabolized to more stable secondary products such as diverse forms of hydroxy fatty acids (via reduction of the hydroperoxy group), alkoxy radicals (via homolytic cleavage of the peroxy group), forms of dihydro(pero)xy fatty acids (via lipoxygenase-catalysed double and triple oxygenation), or epoxy leukotrienes (via a hydrogen abstraction from a doubly allylic methylene group and a homolytic cleavage of the hydroperoxy group) (PMID: 9082450). D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides
9(S)-HPODE
9(S)-HPODE is an intermediate in Linoleic acid metabolism(KEGG ID C14827). It is the second to last step in the synthesis of 9-oxoODE, and is converted from linoleate via the enzyme arachidonate 5-lipoxygenase [EC:1.13.11.34]. It is then converted to 9(S)-HODE. D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides
16-Dehydroprogesterone
16-Dehydroprogesterone, also known as delta.16-progesterone, belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton. Thus, 16-dehydroprogesterone is considered to be a steroid lipid molecule. 16-Dehydroprogesterone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Prometrium is a brand of micronized progesterone. It is used as a prescription drug in hormone replacement therapy. [HMDB] D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones 16-Dehydroprogesterone is a steroidal progestin.
9-Dehydro-Progesterone
11-HpODE
11-HpODE is also known as (9Z,11S,12Z)-11-Hydroperoxyoctadeca-9,12-dienoate. 11-HpODE is considered to be practically insoluble (in water) and acidic. 11-HpODE is an octadecanoid lipid molecule
norajmaline
C19H24N2O2 (312.18376839999996)
An organonitrogen heterocyclic compound that is ajmaline which is lacking the methyl substituent attached to the nitrogen of the dihydroindole moiety.
Ethisterone
Ethisterone is a metabolite of danazol. Ethisterone is a progestogen hormone. The first orally active progestin, ethisterone (pregneninolone, 17α-ethynyltestosterone or 19–norandrostane), the 17α-ethynyl analog of testosterone, was synthesized in 1938 by Hans Herloff Inhoffen, Willy Logemann, Walter Hohlweg, and Arthur Serini at Schering AG in Berlin and marketed in Germany in 1939 as Proluton C and by Schering in the U.S. in 1945 as Pranone. Ethisterone was also marketed in the U.S. (Wikipedia) G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03D - Progestogens > G03DC - Estren derivatives C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone ATC code: G03DC04
(±)-2,4,6-Triphenyl-1-hexene
Styrene trimer. Present as an impurity in polystyrene food containers and other products - liberated on heating. Styrene trimer. Present as an impurity in polystyrene food containers and other products - liberated on heating
ST 21:4;O2
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones 16-Dehydroprogesterone is a steroidal progestin.
8(R)-Hydroperoxylinoleic acid
8(R)-hydroperoxylinoleic acid (8(R)-EPODE) is an oxidized product of linoleic acid. Oxidized lipids such as 8(R)-HPODE can decrease cellular proteoglycan metabolism in endothelial monolayers and alter mRNA levels of major specific proteoglycans in a concentration-dependent manner. This may have implications in lipid-mediated disruption of endothelial barrier function and atherosclerosis. (PMID: 8645361, 9507987).
12,13-Epoxy-9-hydroxy-10-octadecenoate
1,3,5-Triphenylcyclohexane
1,3,5-Triphenylcyclohexane is a packaging migration residue. Present as an impurity in polystyrene food containers and other products; liberated on heating. Packaging migration residue. Present as an impurity in polystyrene food containers and other products; liberated on heating
10R-HpODE
(8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with R-configuration at C-10.
Dydrogesterone
G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03D - Progestogens > G03DB - Pregnadien derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D011372 - Progestins C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone CONFIDENCE standard compound; INTERNAL_ID 2827 CONFIDENCE standard compound; INTERNAL_ID 8747
Tetrahydrogestrinone
The identification of tetrahydrogestrinone (THG), the first true "designer androgen," as a sports doping agent reflects both an alarmingly sophisticated illicit manufacturing facility and an underground network of androgen abusers in elite sports, as well as the still untapped potential for designer androgens in medicine. Never marketed, THG was apparently developed as a potent androgen that was undetectable by conventional International Olympic Committee-mandated urinary sports doping tests. As a potent androgen and progestin with unspecified contaminants, its distribution for use at high doses without any prior biological or toxicological evaluation poses significant health risks. Yet this diversion of science also highlights the prospect of designer androgens for use in human medicine. Designer androgens also offer the possibility of tissue-specific effects enhancing the beneficial effects of androgens while mitigating the undesirable ones. Further developments require better understanding of the post receptor tissue selectivity of androgens, comparable to the mechanism underlying that of partial estrogen agonists (SERMs). This experience highlights the ongoing need for vigilance to detect novel drug doping strategies in order to maintain fairness and safety in elite sports. This will require the deployment of generic catch-all tests, such as sensitive and specific in vitro androgen bioassays, coupled with the development of mass spectrometry-based tests for specific doping agents. Starting from gestrinone, chemists can synthesize THG in one reaction step. (PMID: 15934041, 15292520) [HMDB] The identification of tetrahydrogestrinone (THG), the first true "designer androgen," as a sports doping agent reflects both an alarmingly sophisticated illicit manufacturing facility and an underground network of androgen abusers in elite sports, as well as the still untapped potential for designer androgens in medicine. Never marketed, THG was apparently developed as a potent androgen that was undetectable by conventional International Olympic Committee-mandated urinary sports doping tests. As a potent androgen and progestin with unspecified contaminants, its distribution for use at high doses without any prior biological or toxicological evaluation poses significant health risks. Yet this diversion of science also highlights the prospect of designer androgens for use in human medicine. Designer androgens also offer the possibility of tissue-specific effects enhancing the beneficial effects of androgens while mitigating the undesirable ones. Further developments require better understanding of the post receptor tissue selectivity of androgens, comparable to the mechanism underlying that of partial estrogen agonists (SERMs). This experience highlights the ongoing need for vigilance to detect novel drug doping strategies in order to maintain fairness and safety in elite sports. This will require the deployment of generic catch-all tests, such as sensitive and specific in vitro androgen bioassays, coupled with the development of mass spectrometry-based tests for specific doping agents. Starting from gestrinone, chemists can synthesize THG in one reaction step. (PMID: 15934041, 15292520). D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D045930 - Anabolic Agents D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D000728 - Androgens
Dydrogesterone
Dydrogesterone is only found in individuals that have used or taken this drug. It is a synthetic progestational hormone with no androgenic or estrogenic properties. Unlike many other progestational compounds, dydrogesterone produces no increase in temperature and does not inhibit ovulation. [PubChem]Dydrogesterone works by regulating the healthy growth and normal shedding of the womb lining by acting on progesterone receptors in the uterus. G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03D - Progestogens > G03DB - Pregnadien derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D011372 - Progestins C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone
15,16-DiHODE
15,16-DiHODE is an oxygenated lipid found in human blood. This fatty acyl belongs to the main class of octadecanoids and the sub class of other octadecanoids. (Lipid Maps) [HMDB] 15,16-DiHODE is an oxygenated lipid found in human blood. This fatty acyl belongs to the main class of octadecanoids and the sub class of other octadecanoids. (Lipid Maps).
9,10-DiHODE
9,10-DiHODE or 9,10-dihydroxy-12Z,15Z- octadecadienoic acid is an oxylipin. It is a double oxidation product of octadeadienoic acid generated through the action of CYP450 on linolenic acid (PMID: 6301473). Specifically cytochrome P-450 catalyzed epoxidation of the omega 3, omega 6 and omega 9 double bonds, followed by enzymatic hydrolysis to 1,2-diols would lead to this compound. [HMDB] 9,10-DiHODE or 9,10-dihydroxy-12Z,15Z- octadecadienoic acid is an oxylipin. It is a double oxidation product of octadeadienoic acid generated through the action of CYP450 on linolenic acid (PMID: 6301473). Specifically cytochrome P-450 catalyzed epoxidation of the omega 3, omega 6 and omega 9 double bonds, followed by enzymatic hydrolysis to 1,2-diols would lead to this compound.
12,13-DiHODE
12,13-DiHODE is an oxygenated lipid found in human blood. This compound belongs to the octadecanoid class of fatty acyls. (Lipid Maps) [HMDB] 12,13-DiHODE is an oxygenated lipid found in human blood. This compound belongs to the octadecanoid class of fatty acyls. (Lipid Maps).
Methyl (9Z)-10'-oxo-6,10'-diapo-6-carotenoate
Methyl (9Z)-10-oxo-6,10-diapo-6-carotenoate is a constituent of Bixa orellana (annatto) Constituent of Bixa orellana (annatto).
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone is found in herbs and spices. 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone is a constituent of Alpinia officinarum (lesser galangal). Constituent of Alpinia officinarum (lesser galangal). 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone is found in herbs and spices.
(±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid
(±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid is found in cereals and cereal products. (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid is isolated from corn. Isolated from corn. (±)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid is found in cereals and cereal products.
4'-Hydroxy-5,5'-diisopropyl-2,2'-dimethyl-3,4-biphenylquinone
4-Hydroxy-5,5-diisopropyl-2,2-dimethyl-3,4-biphenylquinone is found in herbs and spices. 4-Hydroxy-5,5-diisopropyl-2,2-dimethyl-3,4-biphenylquinone is a constituent of the leaves of thyme (Thymus vulgaris). Shows antioxidant activity. Constituent of the leaves of thyme (Thymus vulgaris). Shows antioxidant activity. 4-Hydroxy-5,5-diisopropyl-2,2-dimethyl-3,4-biphenylquinone is found in herbs and spices.
N-Undecylbenzenesulfonic acid
N-Undecylbenzenesulfonic acid is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") It is used as a food additive .
1,2,3,4-Tetrahydro-1-phenyl-4-(2-phenylethyl)naphthalene
1,2,3,4-Tetrahydro-1-phenyl-4-(2-phenylethyl)naphthalene is a packaging migration residue. Packaging migration residue
1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene
1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene is a packaging migration residue. Packaging migration residue
2-hydroxyethinylestradiol
2-hydroxyethinylestradiol is a metabolite of ethinyl estradiol. Ethinyl estradiol (EE) /ˌɛθɨnɨlˌiːstrəˈdaɪ.əl/, also sometimes written as ethinylestradiol, ethynyl estradiol, or ethinyl œstradiol, is a derivative of 17β-estradiol (E2), the major endogenous estrogen in humans. EE is an orally bioactive estrogen used in many formulations of combined oral contraceptive pills. It is one of the most commonly used medications for this purpose. (Wikipedia)
(10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid
(9s,10e,12z,15z)-9-hydroperoxy-10,12,15-octadecadienoate, also known as 9(S)-hpod or 9-hydroperoxy-11,12-octadecadienoic acid, belongs to lineolic acids and derivatives class of compounds. Those are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Thus, (9s,10e,12z,15z)-9-hydroperoxy-10,12,15-octadecadienoate is considered to be an octadecanoid lipid molecule (9s,10e,12z,15z)-9-hydroperoxy-10,12,15-octadecadienoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). (9s,10e,12z,15z)-9-hydroperoxy-10,12,15-octadecadienoate can be found in a number of food items such as burdock, oat, parsnip, and cocoa bean, which makes (9s,10e,12z,15z)-9-hydroperoxy-10,12,15-octadecadienoate a potential biomarker for the consumption of these food products. (10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid, also known as 9(S)-HPOD or (9S,10E,12Z)-9-Hydroperoxy-10,12-octadecadienoate, is classified as a lineolic acid or a Lineolic acid derivative. Lineolic acids are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. (10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid is considered to be practically insoluble (in water) and acidic. (10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid is an octadecanoid lipid molecule. (10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid can be found throughout numerous foods such as Barley, Prunus (Cherry, Plum), Cherimoya, and Prairie turnips D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides
13-HPODE(1-)
13-HPODE(1-) is also known as 13-Hydroperoxy-(9Z,11E)-octadecadienoate. 13-HPODE(1-) is considered to be practically insoluble (in water) and acidic
(+)-Norgestrel
D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents
Progestoral
7alpha-Methyl-17-ethinyl-19-nortestosterone
1,1-Bis(P-ethoxyphenyl)-2,2-dimethylpropane
(6AR,10AR)-3-(1,1-Dimethylbutyl)-6A,7,10,10A-tetrahydro-6,6,9-trimethyl-6H-dibenzo[B,D]pyran
1-Isopropyl-6-methylergoline-8-carboxylic acid
C19H24N2O2 (312.18376839999996)
tibolone
Xylamidine
C19H24N2O2 (312.18376839999996)
D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists
Octadecendioic acid
Octadecendioic acid, also known as 1,16-hexadecanedicarboxylate or 1,18-octadecanedioate, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Octadecendioic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Octadecendioic acid can be found in potato, which makes octadecendioic acid a potential biomarker for the consumption of this food product.
norajmaline
C19H24N2O2 (312.18376839999996)
Norajmaline is a member of the class of compounds known as ajmaline-sarpagine alkaloids. Ajmaline-sarpagine alkaloids are organic compounds containing either of the ajmalan, sarpagan skeleton, or derivative thereof. The Sarpagine (Akuammidine) group, based on the sarpagan nucleus, arises from bond formation between C-16 and C-5 of the corynantheine precursor. Ajmaline alkaloids are based on a 17,19-secoyohimban skeleton (oxayohimban) which is invariably present as an ether. Norajmaline is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Norajmaline can be found in a number of food items such as roselle, chayote, savoy cabbage, and onion-family vegetables, which makes norajmaline a potential biomarker for the consumption of these food products.
octadecenedioate
Octadecenedioate is also known as octadecenedioic acid. Octadecenedioate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Octadecenedioate can be found in a number of food items such as buffalo currant, pepper (c. pubescens), lemon grass, and common grape, which makes octadecenedioate a potential biomarker for the consumption of these food products.
Hypolide
(3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e]isobenzofuran-1-one is an oxo steroid. Triptophenolide is a natural product found in Tripterygium regelii, Tripterygium hypoglaucum, and other organisms with data available. Triptophenolide is a colorless crystalline plate isolated from ethyl acetate extracts of Tripterygium wilfordii. IC50 value: Target: In vitro: Triptophenolide can remarkably inhibit the delayed type hypersensitivity (DTH) reaction induced by DNCB and BSA; and diminished the peripheral blood ANAE+lymphocytes in rats and micc. Moreover, triptophenolide can dramatically increase the amount of total serum complement and significautly decrcase the serum antibody products (1gG ) of rats and mice. The phagocytosis of perioneal exudate macrophages in mice present double effects in vitro [1]. In vivo: Triptophenolide is a colorless crystalline plate isolated from ethyl acetate extracts of Tripterygium wilfordii. IC50 value: Target: In vitro: Triptophenolide can remarkably inhibit the delayed type hypersensitivity (DTH) reaction induced by DNCB and BSA; and diminished the peripheral blood ANAE+lymphocytes in rats and micc. Moreover, triptophenolide can dramatically increase the amount of total serum complement and significautly decrcase the serum antibody products (1gG ) of rats and mice. The phagocytosis of perioneal exudate macrophages in mice present double effects in vitro [1]. In vivo:
Guggulsterone
Guggulsterone is a 3-hydroxy steroid. It has a role as an androgen. Guggulsterone is a natural product found in Commiphora mukul and Commiphora wightii with data available. E-Guggulsterone is a 3-hydroxy steroid. It has a role as an androgen. E-Guggulsterone is a natural product found in Commiphora mukul and Commiphora wightii with data available. (-)-(E)-Guggulsterone is the metabolite of Z-guggulsterone. Guggulsterone is an active constituent of guggulipid, an ayurvedic agent derived from Commiphora mukul. Guggulsterone has hypolipidaemic activity[1]. (-)-(E)-Guggulsterone is the metabolite of Z-guggulsterone. Guggulsterone is an active constituent of guggulipid, an ayurvedic agent derived from Commiphora mukul. Guggulsterone has hypolipidaemic activity[1]. (Z)-Guggulsterone, a constituent of Indian Ayurvedic medicinal plant Commiphora mukul, inhibits the growth of human prostate cancer cells by causing apoptosis. (Z)-Guggulsterone inhibits angiogenesis by suppressing the VEGF–VEGF-R2–Akt signaling axis[1]. (Z)-Guggulsterone is also a potent FXR antagonist. (Z)-Guggulsterone reduces ACE2 expression and SARS-CoV-2 infection[2]. (Z)-Guggulsterone, a constituent of Indian Ayurvedic medicinal plant Commiphora mukul, inhibits the growth of human prostate cancer cells by causing apoptosis. (Z)-Guggulsterone inhibits angiogenesis by suppressing the VEGF–VEGF-R2–Akt signaling axis[1]. (Z)-Guggulsterone is also a potent FXR antagonist. (Z)-Guggulsterone reduces ACE2 expression and SARS-CoV-2 infection[2]. Guggulsterone is a plant sterol derived from the gum resin of the tree Commiphora wightii. Guggulsterone inhibits the growth of a wide variety of tumor cells and induces apoptosis through down regulation of antiapoptotic gene products (IAP1, xIAP, Bfl-1/A1, Bcl-2, cFLIP and survivin), modulation of cell cycle proteins (cyclin D1 and c-Myc), activation of caspases and JNK, inhibition of Akt[1]. Guggulsterone, a farnesoid X receptor (FXR) antagonist, decreases CDCA-induced FXR activation with IC50s of 17 and 15 μM for Z- and E-Guggulsterone, respectively[2]. Guggulsterone is a plant sterol derived from the gum resin of the tree Commiphora wightii. Guggulsterone inhibits the growth of a wide variety of tumor cells and induces apoptosis through down regulation of antiapoptotic gene products (IAP1, xIAP, Bfl-1/A1, Bcl-2, cFLIP and survivin), modulation of cell cycle proteins (cyclin D1 and c-Myc), activation of caspases and JNK, inhibition of Akt[1]. Guggulsterone, a farnesoid X receptor (FXR) antagonist, decreases CDCA-induced FXR activation with IC50s of 17 and 15 μM for Z- and E-Guggulsterone, respectively[2]. Guggulsterone is a plant sterol derived from the gum resin of the tree Commiphora wightii. Guggulsterone inhibits the growth of a wide variety of tumor cells and induces apoptosis through down regulation of antiapoptotic gene products (IAP1, xIAP, Bfl-1/A1, Bcl-2, cFLIP and survivin), modulation of cell cycle proteins (cyclin D1 and c-Myc), activation of caspases and JNK, inhibition of Akt[1]. Guggulsterone, a farnesoid X receptor (FXR) antagonist, decreases CDCA-induced FXR activation with IC50s of 17 and 15 μM for Z- and E-Guggulsterone, respectively[2].
6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
Tibolone
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D020847 - Estrogen Receptor Modulators D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D000726 - Androgen Antagonists G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D045930 - Anabolic Agents C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C2360 - Anabolic Steroid D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D000970 - Antineoplastic Agents
17alpha-ethynylestra-1,3,5(10)-trien-3,6alpha,17beta-triol|19-norpregna-1,3,5(10)-triene-20-yne-3,6alpha,17beta-triol|6alpha-hydroxy-ethinylestradiol|6alpha-hydroxy-ethynylestradiol
(2E)-2-dodecylidene-3-hydroxy-4-methoxy-4-methylbutanolide|(2E,3R,4S)-2-dodecylidene-3-hydroxy-4-methoxy-4-methylbutanolide|litseakolide H
methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate
3,4,18beta-cyclopropa-14-oxo-ent-abieta-8,9,13,15-dien-16,12-olide|retusolide B
17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione
9E-Isomer-Neolaugerine|neolaugerine
C19H24N2O2 (312.18376839999996)
methyl (Z)-4-<(2E,5E)-3,7-dimethylocta-2,5,7-trienyloxy>cinnamate
N(1)-desacetyl 18-hydroxyisoretuline|N-desacetyl-18-hydroxyisoretuline|Na-Desacetyl-18-hydroxyisoretuline
C19H24N2O2 (312.18376839999996)
15,16-Epoxy-neo-clerodan-1,3,13(16),14-tetraen-18,19-olide
(3S,5R)-3-Hydroxy-5-methoxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene
1-methyl-1-(3-phenyl-acryloyl)-dodecahydro-[2,3]bipyridinyl|N-methyl-astrophylline|N-Methylastrophyllin
(4bS,8aS)-4b,5,6,7,8,8a-Hexahydro-3-hydroxy-4b,8,8-trimethyl-2-(2-propenyl)phenanthren-1,4-dion|Lanugon A
7-oxo-18(4->3)abeo-abieta-3,8,11,13-tetraen-18-oic acid
Gravelliferon-methylaether|gravelliferone methyl ether|Me ether-Gravelliferone|Methyl-gravelliferon
4beta-acetoxy-9beta,10beta,15alpha-trihydroxyprobotrydial
(1S*,6R*,7S*,8S*,11R*)-6,11-diphenyltricyclo[6.2.2.02,7]dodeca-2,9-diene
(-)-neoavarone|2-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-(methylene)decahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione|isoavarone|neoavarone
17alpha-ethynyl-1,4-estradien-10,17beta-diol-3-one|17alpha-Ethynyl-1,4-estradiene-10,17beta-diol-3-one
(3aS,5aR,12bS,12cR)-2,3,3a,4,5a,6,11,12,12b,12c-decahydro-3a,12b-dimethylfuro[3,2:5,6]cyclohepta[1,2:3,4]naphtho[1,8-bc]furan-9(1H)-one|limbatenolide B
2-Methylpropanoyl-(2E,9Z)-2,9,16-Heptadecatriene-4,6-diyn-1-ol
4-Methyl-2-(2,3-dimethylbenzyl)-3-[[(3-methyl-2-butenoyl)oxy]methyl]furan
(3S,6S)-3-acetoxy-2,2,6-trimethyl-6-([1S,4R]-4-hydroperoxy-4-methylcyclohex-2-en-1-yl)tetrahydropyran
17-Hydroxy-16-decarbomethoxydihydroepiajmalicine
C19H24N2O2 (312.18376839999996)
4,5-trans-4.5-dihydroxy-5-(1-hydroxytridecyl)-2-cyclopenten-1-one|hygrophoron A12|Hygrophorone A12
E-1-[2,4-dihydroxy-5-(3-hydroxy-3-methylbutyl)benzyl]-2-phenylethylene|erythbidin C
(8E,12Z)-10,11-dihydroxyoctadeca-8,12-dienoic acid
3-Ethyl-3-hydroxy-1,3-ethano-1,3-propanospiro[1H-indole-2(3H),2-piperidine]-9-one
C19H24N2O2 (312.18376839999996)
1beta,2beta,3alpha-cyclopent-4-ene-1,2,3-triol 2-O-tridecanoic acid ester
(2S,4aR,10bR)-1,1,4a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-2-ol
(?)-(5S,10S)-13-isopropyl-7-oxo-abieta-8,11,13-trien-20-oicacid|inonotusic acid
(12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-3,5,7(20),15,17,18-hexaen-12-ol|2-O-methyl acerogenin A|acerogenin 2-methyl ether|acerogenin A methyl ether
(2R,8S,6E)-14-((5S)-2-oxo-tetrahydrofuran-5-yl)-tetradec-6-en-2,8-diol|13R-Hydroxy-Dihydro-5-(7-hydroxy-8-tetradecenyl)-2(3H)-furanone|piliferolide C
Cyclohexa-1,4-diene-3,6-dione, 1-(2-methylene-5,5,8a-trimethyldecalin-1-yl)methyl-
(2S,3R,4S,4aR,7S,7aS,3R,5R,Z)-2-(3,5-dimethylhept-1-enyl)-3,4-dihydroxy-7-methyl-4,4a,7,7a-tetrahydro-2H-furo[3,4-b]pyran-5(3H)-one|fusidilactone E
2-(4,8-dimethylnona-3,7-dienyl)-2-methylchromen-6-ol
Me ester-(+_)-2,5-Dihydro-2-methoxy-3,4-dimethyl-5-oxo-2-furannonanoic acid
4,6-Diethyl-6-(2-methylhexyl)-3,6-dihydro-1,2-dioxin-3-acetic acid methyl ester
9(S)-HPODE
9(S)-HPODE is an intermediate in Linoleic acid metabolism(KEGG ID C14827). It is the second to last step in the synthesis of 9-oxoODE, and is converted from linoleate via the enzyme arachidonate 5-lipoxygenase [EC:1.13.11.34]. It is then converted to 9(S)-HODE. (10E,12Z)-9-Hydroperoxy-10,12-octadecadienoic acid is an octadecadienoic acid and a hydroperoxy polyunsaturated fatty acid.
Artemotil
Artemotil is an artemisinin derivative. Artemotil, also known as β-arteether, is a semi-synthetic derivative of artemisinin and a fast acting blood schizonticide specifically indicated for the treatment of chloroquine-resistant Plasmodium falciparum malaria and cerebral malaria cases. P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials > P01BE - Artemisinin and derivatives, plain D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides Artemotil (β-Arteether) has antimalarial activity for the treatment of chloroquine-resistant Plasmodium falciparum malaria with an IC50 of 1.61 nM. Artemotil also has central nervous system (CNS) neurotoxicity and anorectic toxicity in rats, dogs and monkeys[1][2]. Artemotil (β-Arteether) has antimalarial activity for the treatment of chloroquine-resistant Plasmodium falciparum malaria with an IC50 of 1.61 nM. Artemotil also has central nervous system (CNS) neurotoxicity and anorectic toxicity in rats, dogs and monkeys[1][2].
praziquantel
C19H24N2O2 (312.18376839999996)
P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02B - Antitrematodals > P02BA - Quinoline derivatives and related substances D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent CONFIDENCE standard compound; INTERNAL_ID 164; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8927; ORIGINAL_PRECURSOR_SCAN_NO 8925 CONFIDENCE standard compound; INTERNAL_ID 164; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8934; ORIGINAL_PRECURSOR_SCAN_NO 8932 CONFIDENCE standard compound; INTERNAL_ID 164; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8954; ORIGINAL_PRECURSOR_SCAN_NO 8953 CONFIDENCE standard compound; INTERNAL_ID 164; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8977; ORIGINAL_PRECURSOR_SCAN_NO 8976 CONFIDENCE standard compound; INTERNAL_ID 164; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8993; ORIGINAL_PRECURSOR_SCAN_NO 8991 CONFIDENCE standard compound; INTERNAL_ID 2202 [Raw Data] CB144_Praziquantel_pos_50eV_CB000054.txt [Raw Data] CB144_Praziquantel_pos_40eV_CB000054.txt [Raw Data] CB144_Praziquantel_pos_30eV_CB000054.txt [Raw Data] CB144_Praziquantel_pos_20eV_CB000054.txt [Raw Data] CB144_Praziquantel_pos_10eV_CB000054.txt CONFIDENCE standard compound; EAWAG_UCHEM_ID 3272
Oseltamivir
C16H28N2O4 (312.20489680000003)
A cyclohexenecarboxylate ester that is the ethyl ester of oseltamivir acid. An antiviral prodrug (it is hydrolysed to the active free carboxylic acid in the liver), it is used to slow the spread of influenza. J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AH - Neuraminidase inhibitors COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000890 - Anti-Infective Agents > D000998 - Antiviral Agents C254 - Anti-Infective Agent > C281 - Antiviral Agent D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.
Levonorgestrel
D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents
Ethisterone
A 17beta-hydroxy steroid that is testosterone in which the 17beta hydrogen is replaced by an ethynyl group. Ethisterone was the first orally active progestin and is a metabolite of danazol. G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03D - Progestogens > G03DC - Estren derivatives C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone ATC code: G03DC04
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
Norgestrel
G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03A - Hormonal contraceptives for systemic use > G03AD - Emergency contraceptives G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03A - Hormonal contraceptives for systemic use > G03AC - Progestogens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents CONFIDENCE standard compound; INTERNAL_ID 282; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4987; ORIGINAL_PRECURSOR_SCAN_NO 4984 CONFIDENCE standard compound; INTERNAL_ID 282; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5650; ORIGINAL_PRECURSOR_SCAN_NO 5649 CONFIDENCE standard compound; INTERNAL_ID 282; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4969; ORIGINAL_PRECURSOR_SCAN_NO 4965 CONFIDENCE standard compound; INTERNAL_ID 282; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5035; ORIGINAL_PRECURSOR_SCAN_NO 5034 CONFIDENCE standard compound; INTERNAL_ID 282; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5762; ORIGINAL_PRECURSOR_SCAN_NO 5761 CONFIDENCE standard compound; INTERNAL_ID 282; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5116; ORIGINAL_PRECURSOR_SCAN_NO 5115 CONFIDENCE standard compound; INTERNAL_ID 282; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9309; ORIGINAL_PRECURSOR_SCAN_NO 9307 CONFIDENCE standard compound; INTERNAL_ID 282; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9321; ORIGINAL_PRECURSOR_SCAN_NO 9318 CONFIDENCE standard compound; INTERNAL_ID 282; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9409; ORIGINAL_PRECURSOR_SCAN_NO 9405 CONFIDENCE standard compound; INTERNAL_ID 282; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9359; ORIGINAL_PRECURSOR_SCAN_NO 9356 CONFIDENCE standard compound; INTERNAL_ID 282; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9374; ORIGINAL_PRECURSOR_SCAN_NO 9371 CONFIDENCE standard compound; INTERNAL_ID 282; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9442; ORIGINAL_PRECURSOR_SCAN_NO 9438 CONFIDENCE standard compound; INTERNAL_ID 2806 CONFIDENCE standard compound; INTERNAL_ID 8737
C11-LAS (STANDARD MIX)
Auto-extracted from standard mix; CONFIDENCE Tentative identification: isomers possible (Level 3)
C11-LAS (SAMPLE)
Auto-extracted from 130925_neg_10.mzML; CONFIDENCE Tentative identification: isomers possible (Level 3)
16-Dehydroprogesterone
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones 16-Dehydroprogesterone is a steroidal progestin.
granisetron
C18H24N4O (312.19500139999997)
A - Alimentary tract and metabolism > A04 - Antiemetics and antinauseants > A04A - Antiemetics and antinauseants > A04AA - Serotonin (5ht3) antagonists C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist > C94726 - 5-HT3 Receptor Antagonist D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents C78272 - Agent Affecting Nervous System > C267 - Antiemetic Agent D005765 - Gastrointestinal Agents > D000932 - Antiemetics D002491 - Central Nervous System Agents Granisetron (BRL 43694) is a serotonin 5-HT3 receptor antagonist used as an antiemetic to treat nausea and vomiting following chemotherapy.
(9Z,12E)-15,16-dihydroxyoctadeca-9,12-dienoic acid
DL-Norgestrel
CONFIDENCE standard compound; INTERNAL_ID 855; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5003; ORIGINAL_PRECURSOR_SCAN_NO 5002 CONFIDENCE standard compound; INTERNAL_ID 855; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5014; ORIGINAL_PRECURSOR_SCAN_NO 5011 CONFIDENCE standard compound; INTERNAL_ID 855; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5000; ORIGINAL_PRECURSOR_SCAN_NO 4999 CONFIDENCE standard compound; INTERNAL_ID 855; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4992; ORIGINAL_PRECURSOR_SCAN_NO 4991 CONFIDENCE standard compound; INTERNAL_ID 855; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4990; ORIGINAL_PRECURSOR_SCAN_NO 4989 CONFIDENCE standard compound; INTERNAL_ID 855; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4991; ORIGINAL_PRECURSOR_SCAN_NO 4990 CONFIDENCE standard compound; INTERNAL_ID 855; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9404; ORIGINAL_PRECURSOR_SCAN_NO 9401 CONFIDENCE standard compound; INTERNAL_ID 855; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9274; ORIGINAL_PRECURSOR_SCAN_NO 9272 CONFIDENCE standard compound; INTERNAL_ID 855; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9424; ORIGINAL_PRECURSOR_SCAN_NO 9422 CONFIDENCE standard compound; INTERNAL_ID 855; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9445; ORIGINAL_PRECURSOR_SCAN_NO 9444 CONFIDENCE standard compound; INTERNAL_ID 855; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9346; ORIGINAL_PRECURSOR_SCAN_NO 9344 CONFIDENCE standard compound; INTERNAL_ID 855; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9440; ORIGINAL_PRECURSOR_SCAN_NO 9438
(9Z,12E)-15,16-dihydroxyoctadeca-9,12-dienoic acid_major
Z-Guggulsterone
(Z)-Guggulsterone, a constituent of Indian Ayurvedic medicinal plant Commiphora mukul, inhibits the growth of human prostate cancer cells by causing apoptosis. (Z)-Guggulsterone inhibits angiogenesis by suppressing the VEGF–VEGF-R2–Akt signaling axis[1]. (Z)-Guggulsterone is also a potent FXR antagonist. (Z)-Guggulsterone reduces ACE2 expression and SARS-CoV-2 infection[2]. (Z)-Guggulsterone, a constituent of Indian Ayurvedic medicinal plant Commiphora mukul, inhibits the growth of human prostate cancer cells by causing apoptosis. (Z)-Guggulsterone inhibits angiogenesis by suppressing the VEGF–VEGF-R2–Akt signaling axis[1]. (Z)-Guggulsterone is also a potent FXR antagonist. (Z)-Guggulsterone reduces ACE2 expression and SARS-CoV-2 infection[2].
(E)-guggulsterone
(-)-(E)-Guggulsterone is the metabolite of Z-guggulsterone. Guggulsterone is an active constituent of guggulipid, an ayurvedic agent derived from Commiphora mukul. Guggulsterone has hypolipidaemic activity[1]. (-)-(E)-Guggulsterone is the metabolite of Z-guggulsterone. Guggulsterone is an active constituent of guggulipid, an ayurvedic agent derived from Commiphora mukul. Guggulsterone has hypolipidaemic activity[1].
Tetrahydrogestrinone
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D045930 - Anabolic Agents D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D000728 - Androgens
FA 17:3;O3
13-HpODE
An HPODE (hydroperoxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (E and Z geometry, respectively) and the hydroperoxy group is at position 13. D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides
9-HpODE
D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors
2-[(2-hydroxy-5-tert-butyl-phenyl)methyl]-4-tert-butyl-phenol
2-(2-(BENZYLOXY)-5-(TERT-BUTYL)PHENYL)-2-METHYLPROPAN-1-OL
4-[(2,6-Diisopropylphenoxy)methyl]phenylboronic acid
2-[(2,6-Diisopropylphenoxy)methyl]phenylboronic acid
1-BOC-3-[(4-METHYL-PIPERAZIN-1-YLETHYL)-AMINO]-PYRROLIDINE
1-BOC-3-[(4-METHYL-PIPERAZIN-1-YLPROPYL)-AMINO]-AZETIDINE
2-((4-Ethoxyphenyl)amino)-2-phenyl-N-propylacetamide
C19H24N2O2 (312.18376839999996)
4-[3-(4-hydroxy-3,5-dimethylphenyl)pentan-3-yl]-2,6-dimethylphenol
4-[1-(4-HYDROXY-3,5-DIMETHYLPHENYL)-1-METHYLBUTYL]-2,6-DIMETHYLPHENOL
5,6,14,15-DIBENZO-1,4-DIOXA-8,12-DIAZACYCLOPENTADECA-5,14-DIENE
C19H24N2O2 (312.18376839999996)
1,1,1-trideuterio-6-(dimethylamino)-4,4-diphenylheptan-3-one
JWH-133
1-CYCLOHEXYL-5-[(PIPERIDIN-1-YL)METHYL]-1H-BENZIMIDAZOL-2-AMINE
Demegestone
G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03D - Progestogens > G03DB - Pregnadien derivatives C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone
(2-n-benzylaminoethyl)-3-aminopropyl-trimethoxysilane,tech-90
4-[2-(3,4-DIHYDRO-6,7-DIMETHOXY-2(1H)-ISOQUINOLINYL)ETHYL]-BENZENAMINE
C19H24N2O2 (312.18376839999996)
2-Methyl-2-propanyl 4-[(2S)-2-(methoxycarbonyl)-1-pyrrolidinyl]-1 -piperidinecarboxylate
C16H28N2O4 (312.20489680000003)
buta-1,3-diene,N-(hydroxymethyl)prop-2-enamide,prop-2-enenitrile,styrene
C19H24N2O2 (312.18376839999996)
1-(TERT-BUTOXYCARBONYL)-[1,4-BIPIPERIDINE]-4-CARBOXYLIC ACID
C16H28N2O4 (312.20489680000003)
TERT-BUTYLDIMETHYL((4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BUT-3-EN-1-YL)OXY)SILANE
C16H33BO3Si (312.22918980000003)
2-[(2,6-diethylphenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
N,N,N,N-TETRAMETHYL-N-[TRIS(DIMETHYLAMINO)PHOSPHORANYLIDENE]PHOSPHORIC TRIAMIDE
C10H30N6OP2 (312.19562299999996)
Granisetronum
C18H24N4O (312.19500139999997)
D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D005765 - Gastrointestinal Agents > D000932 - Antiemetics D002491 - Central Nervous System Agents
2,4-bis(dimethoxymethyl)-2,4-bis(hydroxymethyl)pentane-1,5-diol
2-METHYL-N-(TRI(PYRROLIDIN-1-YL)PHOSPHORANYLIDENE)PROPAN-2-AMINE
C16H33N4P (312.24427080000004)
(R)-Praziquantel
C19H24N2O2 (312.18376839999996)
C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent
Etidocaine hydrochloride
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent
(9Z,11E,13R)-13-hydroperoxyoctadeca-9,11-dienoic acid
9(R)-HpODE
An HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (R configuration).
13-Hydroperoxy-9,11-octadecadienoic acid
D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides
2-[3-(2-Hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethanol
(5S,6E,8Z)-5,18-Dihydroxyoctadeca-6,8-dienoic acid
guggulsterone
(-)-(E)-Guggulsterone is the metabolite of Z-guggulsterone. Guggulsterone is an active constituent of guggulipid, an ayurvedic agent derived from Commiphora mukul. Guggulsterone has hypolipidaemic activity[1]. (-)-(E)-Guggulsterone is the metabolite of Z-guggulsterone. Guggulsterone is an active constituent of guggulipid, an ayurvedic agent derived from Commiphora mukul. Guggulsterone has hypolipidaemic activity[1]. Guggulsterone is a plant sterol derived from the gum resin of the tree Commiphora wightii. Guggulsterone inhibits the growth of a wide variety of tumor cells and induces apoptosis through down regulation of antiapoptotic gene products (IAP1, xIAP, Bfl-1/A1, Bcl-2, cFLIP and survivin), modulation of cell cycle proteins (cyclin D1 and c-Myc), activation of caspases and JNK, inhibition of Akt[1]. Guggulsterone, a farnesoid X receptor (FXR) antagonist, decreases CDCA-induced FXR activation with IC50s of 17 and 15 μM for Z- and E-Guggulsterone, respectively[2]. Guggulsterone is a plant sterol derived from the gum resin of the tree Commiphora wightii. Guggulsterone inhibits the growth of a wide variety of tumor cells and induces apoptosis through down regulation of antiapoptotic gene products (IAP1, xIAP, Bfl-1/A1, Bcl-2, cFLIP and survivin), modulation of cell cycle proteins (cyclin D1 and c-Myc), activation of caspases and JNK, inhibition of Akt[1]. Guggulsterone, a farnesoid X receptor (FXR) antagonist, decreases CDCA-induced FXR activation with IC50s of 17 and 15 μM for Z- and E-Guggulsterone, respectively[2]. Guggulsterone is a plant sterol derived from the gum resin of the tree Commiphora wightii. Guggulsterone inhibits the growth of a wide variety of tumor cells and induces apoptosis through down regulation of antiapoptotic gene products (IAP1, xIAP, Bfl-1/A1, Bcl-2, cFLIP and survivin), modulation of cell cycle proteins (cyclin D1 and c-Myc), activation of caspases and JNK, inhibition of Akt[1]. Guggulsterone, a farnesoid X receptor (FXR) antagonist, decreases CDCA-induced FXR activation with IC50s of 17 and 15 μM for Z- and E-Guggulsterone, respectively[2].
tibolone
(9R,10S,12S,13S,14R,16S,18R)-13-ethyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
C19H24N2O2 (312.18376839999996)
(7S,8R,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid
(17E)-17-Ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione
[3-carboxy-2-[(4E,7E)-deca-4,7-dienoyl]oxypropyl]-trimethylazanium
[(2R)-3-carboxy-2-[(2E,4Z)-deca-2,4-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(2E,4Z)-deca-2,4-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(3E,8E)-deca-3,8-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(2E,6E)-deca-2,6-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(3E,6E)-deca-3,6-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(6E,8E)-deca-6,8-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(3E,5E)-deca-3,5-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(2E,8E)-deca-2,8-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(4E,6E)-deca-4,6-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(5E,8E)-deca-5,8-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(2E,7E)-deca-2,7-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(5E,7E)-deca-5,7-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(4E,8E)-deca-4,8-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(2E,5E)-deca-2,5-dienoyl]oxypropyl]-trimethylazanium
1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-indazolecarboxamide
C18H24N4O (312.19500139999997)
(3,5-dimethylphenyl)[4-(3-ethyl-4H-1,2,4-triazol-4-yl)piperidino]methanone
C18H24N4O (312.19500139999997)
2,3-dimethoxy-N-[4-(1-piperidinyl)phenyl]aniline
C19H24N2O2 (312.18376839999996)
(trans-12,13-Epoxy)-11-hydroxy-9(Z)-octadecenoic acid
2-t-Butyl-5-isobutyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid, t-butyl ester
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
C16H28N2O4 (312.20489680000003)
2-[(3R,6aS,8S,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
C16H28N2O4 (312.20489680000003)
2-[(3S,6aR,8S,10aR)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
C16H28N2O4 (312.20489680000003)
2-[(3R,6aR,8S,10aR)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
C16H28N2O4 (312.20489680000003)
2-[(3S,6aS,8S,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
C16H28N2O4 (312.20489680000003)
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
C16H28N2O4 (312.20489680000003)
(6S,7S,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
C19H24N2O2 (312.18376839999996)
(6S,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
C19H24N2O2 (312.18376839999996)
2-[(3S,6aR,8R,10aR)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
C16H28N2O4 (312.20489680000003)
2-[(3S,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
C16H28N2O4 (312.20489680000003)
(6R,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
C19H24N2O2 (312.18376839999996)
(6R,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
C19H24N2O2 (312.18376839999996)
(6S,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
C19H24N2O2 (312.18376839999996)
(6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
C19H24N2O2 (312.18376839999996)
(Z)-11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
(10S,13R,17E)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione
(8S,9R,10S,13R,14R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
(9Z)-11-[3-(5-hydroxypentyl)oxiran-2-yl]undec-9-enoic acid
(1R,9R,10S,12R,13S,14R,17S,18R)-13-ethyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
C19H24N2O2 (312.18376839999996)
[(2S)-3-carboxy-2-[(2E,4Z)-deca-2,4-dienoyl]oxypropyl]-trimethylazanium
8-[(2S,3S)-3-[(Z,1S)-1-hydroxyoct-2-enyl]oxiran-2-yl]octanoic acid
(Z,11R)-11-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid
8-[(2S,3S)-3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]octanoic acid
[(1S)-3-carboxy-1-[(2E,4Z)-deca-2,4-dienoyl]oxypropyl]-trimethylazanium
(9S)-9-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]-9-hydroxynonanoic acid
(E,10R)-10-hydroxy-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-8-enoic acid
5-Methyl-4,4-pentamethylene-2-para-tolylpephydropyrrolo(3,4-C)pyrrole-1,3-dione
C19H24N2O2 (312.18376839999996)
(8R,9R,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
(3S,4S)-5-Benzyloxy-3-(2-methoxyethoxymethoxy)-4-methylpentan-2-ol
3-Ethoxy-6-(5-methyl-1-methylthiomethoxy-4-hexenyl)-2-cyclohexen-1-one
(9E,15E)-12,13-dihydroxyoctadeca-9,15-dienoic acid
13(S)-HPODE
D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides The (S)-enantiomer of 13-HPODE
(9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoic acid
(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid
1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene
1-phenyl-4-(2-phenylethyl)-1,2,3,4-tetrahydronaphthalene
(8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid
A C18 long-chain hydroperoxy fatty acid having E and Z double bonds at C-8 and C-12, respectively, and a hydroperoxy group at C-10.
11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoic acid
An epoxy fatty acid that is (9Z)-11-hydroxyoctadecenoic acid in which the epoxy group is located across positions 12 and 13.
(7Z)-14-hydroxy-10,13-dioxoheptadec-7-enoic acid
A monounsaturated fatty acid that is (7Z)-heptadec-7-enoic acid which is substituted by a hydroxy group at position 14 and by oxo groups at positions 10 and 13.
N-hexadecanoylglycinate
An N-acylglycinate that is the conjugate base of N-hexadecanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3.
(8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid
(8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with S-configuration at C-10.
Octadecanedioate
A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of octadecanedioic acid.
9(S)-HPODE
An HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (S configuration). It is an intermediate in the metabolic pathway for linoleic acid.
5(S),8(R)-DiHODE
A dihydroxy monocarboxylic acid that is the (5S,8R)-dihydroxy derivative of linoleic acid.
(11S)-11-hydroperoxylinoleic acid
The 11-hydroperoxy derivative of linoleic acid having (S)-configuration.
7(S),8(S)-DiHODE
A dihydroxy monocarboxylic acid that is the 7(S),8(S)-dihydroxy derivative of linoleic acid.