Exact Mass: 300.160446
Exact Mass Matches: 300.160446
Found 500 metabolites which its exact mass value is equals to given mass value 300.160446,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Tolvin
A tetracyclic compound with antidepressant effects. It may cause drowsiness and hematological problems. Its mechanism of therapeutic action is not well understood, although it apparently blocks alpha-adrenergic, histamine H1, and some types of serotonin receptors. D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent Mianserin hydrochloride (Org GB 94) is a H1 receptor inverse agonist and is a psychoactive agent of the tetracyclic antidepressant. Mianserin hydrochloride (Org GB 94) is a H1 receptor inverse agonist and is a psychoactive agent of the tetracyclic antidepressant.
2-Methoxyestrone
2-Methoxyestrone (or 2-ME1) belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Thus, 2-methoxyestrone is considered to be a steroid or steroid derivative. It is a by-product of estrone and 2-hydroxyestrone metabolism and has been detected in all mammals. More specifically, 2-methoxyestrone is an endogenous, naturally occurring methoxylated catechol estrogen and a metabolite of estrone that is formed by catechol O-methyltransferase via the intermediate 2-hydroxyestrone. 2-Methoxyestrone is part of the androgen and estrogen metabolic pathway. The acid ionization constant (pKa) of 2-methoxyestrone has been determined to be 10.81 (PMID: 516114). 2-Methoxyestrone can be metabolized to a sulfated derivative (2-methoxyestrone 3-sulfate) via steroid sulfotransferase (EC 2.8.2.15). It can also be glucuronidated to 2-methoxyestrone 3-glucuronide by UDP glucuronosyltransferase (EC 2.4.1.17). Unlike estrone but similarly to 2-hydroxyestrone and 2-methoxyestradiol, 2-methoxyestrone has very low affinity for the estrogen receptor and lacks significant estrogenic activity (PMID: 10865186). 2-methoxyestrone is a steroid derivative that is a byproduct of estrone and 2-hydroxyestrone metabolism. It is part of the androgen and estrogen metabolic pathway. The acid ionization constant (pKa) of 2-methoxyestrone is 10.81 (PMID: 516114). 2-Methoxyestrone can be metabolized to a sulfated derivative (2-Methoxyestrone 3-sulfate) via steroid sulfotransferase (EC 2.8.2.15). It can also be glucuronidated to 2-Methoxyestrone 3-glucuronide by UDP glucuronosyltransferase (EC 2.4.1.17). [HMDB] C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones 2-Methoxyestrone is a methoxylated catechol estrogen and metabolite of estrone, with a pKa of 10.81.
Adrenosterone
Adrenosterone is a steroid hormone with weak androgenic effect. It was first isolated in 1936 from the adrenal cortex by Tadeus Reichstein at the Pharmaceutical Institute in the University of Basel. Originally, adrenosterone was called Reichsteins substance G.(Wikipedia). Andrenosterone is created from androst-4-ene-3,17-dione by the work of two enzymes, CYP11B (E1.14.15.4) and 11beta-hydroxysteroid dehydrogenase [EC:1.1.1.146]. Adrenosterone is a steroid hormone with weak androgenic effect. It was first isolated in 1936 from the adrenal cortex by Tadeus Reichstein at the Pharmaceutical Institute in the University of Basel. Originally, adrenosterone was called Reichsteins substance G. Adrenosterone ((+)-Adrenosterone) is a competitive hydroxysteroid (11-beta) dehydrogenase 1 (HSD11β1) inhibitor. Adrenosterone is a steroid hormone with weak androgenic effect. Adrenosterone is a dietary supplement that can decrease fat and increase muscle mass. Adrenosterone acts as a suppressor of metastatic progression of human cancer cells[1][2][3].
Testolactone
Testolactone is only found in individuals that have used or taken this drug. It is an antineoplastic agent that is a derivative of progesterone and used to treat advanced breast cancer. [PubChem]Although the precise mechanism by which testolactone produces its clinical antineoplastic effects has not been established, its principal action is reported to be inhibition of steroid aromatase activity and consequent reduction in estrone synthesis from adrenal androstenedione, the major source of estrogen in postmenopausal women. Based on in vitro studies, the aromatase inhibition may be noncompetitive and irreversible. This phenomenon may account for the persistence of testolactones effect on estrogen synthesis after drug withdrawal. C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1740 - Aromatase Inhibitor C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D000970 - Antineoplastic Agents
19-Oxoandrost-4-ene-3,17-dione
19-Oxoandrost-4-ene-3,17-dione is an intermediate in Androgen and estrogen metabolism. 19-Oxoandrost-4-ene-3,17-dione is the 4th to last step in the synthesis of 2-Methoxyestrone 3-glucuronide. It is generated from 19-Hydroxyandrost-4-ene-3,17-dione and then converted to Estrone. [HMDB] 19-Oxoandrost-4-ene-3,17-dione is an intermediate in Androgen and estrogen metabolism. 19-Oxoandrost-4-ene-3,17-dione is the 4th to last step in the synthesis of 2-Methoxyestrone 3-glucuronide. It is generated from 19-Hydroxyandrost-4-ene-3,17-dione and then converted to Estrone. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
alpha,alpha-diethyl-3,4,3,4-stilbenetetraol
Prallethrin
D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins
Bifenazate
Bifenazate is a carbazate acaricide that control 100\% of mites at a concentration of 25 ppm[1]. Bifenazate is a positive allosteric modulator of GABA receptor[2].
(+)-3-Hydroxylarreatricin
An antiviral lignan isolated from Larrea tridentata, which consists of a 3,4-dimethyltetrahydrofuran skeleton substituted by a dihydroxybenzyl and hydroxyphenyl groups at position 2 and 5 respectively (the 2R,3S,4R,5R stereoisomer).
dapdiamide A
A member of the family of dapdiamides consisting of alanylvaline in which one of the methyl hydrogens of alanine is replaced by a fumaramoyl group.
Sageone
Sageone is a diterpenoid. Sageone is a natural product found in Salvia pachyphylla, Salvia, and other organisms with data available. Constituent of Salvia officinalis (sage). Sageone is found in tea, herbs and spices, and common sage. Sageone is found in common sage. Sageone is a constituent of Salvia officinalis (sage).
Chlorcyclizine
R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AE - Piperazine derivatives C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist Chlorcyclizine is a first-generation piperazine H1-antihistamine.
1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne
1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne is found in fats and oils. 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne is a constituent of Carthamus tinctorius (safflower) Constituent of Carthamus tinctorius (safflower). 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne is found in fats and oils and herbs and spices.
Ginsenoyne F
Ginsenoyne F is found in tea. Ginsenoyne F is isolated from ginseng. Isolated from ginseng. Ginsenoyne F is found in tea.
Myrigalone A
Myrigalone A is found in herbs and spices. Myrigalone A is isolated from Myrica gale (bog myrtle). Isolated from Myrica gale (bog myrtle). Myrigalone A is found in herbs and spices.
Myrigalon B
Myrigalon B is found in herbs and spices. Myrigalon B is isolated from Myrica gale (bog myrtle). Isolated from Myrica gale (bog myrtle). Myrigalon B is found in herbs and spices.
Verimol C
Verimol C is found in fruits. Verimol C is a constituent of Illicium verum (Chinese star anise). Constituent of Illicium verum (Chinese star anise). Verimol C is found in fruits.
Myrigalone E
Myrigalone E is found in herbs and spices. Myrigalone E is a constituent of Myrica gale (bog myrtle)
2-Hydroxy-3-methoxyestrone
2-Hydroxy-3-methoxyestrone is obtained after methylation of 2-Hydroxyestrone and is generally found in the urine as an excretion product. 2-hydroxyestrone is the result of the hydroxylation of estrone E1. The hydroxylation process helps to clear out E1 from the body. This is critical because higher lifetime exposure to estrogen has been found to increase cancer risks to the reproductive system, especially to the breast. However, 2-hydroxyestrone has a weak estrogenic activity and breast cancer risks are quite low in women with high urinary excretion of 2-hydroxyestrone. 2-Hydroxy-3-methoxyestrone levels in urine could be an indicator to help assess the risk factors for development of breast cancers. DG(14:1(9Z)/22:4(7Z,10Z,13Z,16Z)/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(14:1(9Z)/22:4(7Z,10Z,13Z,16Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Promazine 5-sulfoxide
Promazine 5-sulfoxide is only found in individuals that have used or taken Promazine. Promazine 5-sulfoxide is a metabolite of Promazine. Promazine 5-sulfoxide belongs to the family of Phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
4-Methoxyestrone
Thyrotropin-releasing hormone (TRH), also called thyrotropin-releasing factor (TRF), thyroliberin or protirelin, is a tripeptide hormone that stimulates the release of thyroid-stimulating hormone and prolactin by the anterior pituitary. In humans, it also acts as a prolactin-releasing factor. It is also a neurotransmitter in the central nervous system. TRH is produced by the hypothalamus and travels across the median eminence to the pituitary via the hypophyseal portal system. In addition to the brain, TRH can also be detected in other areas of the body including the gastrointestinal system and pancreatic islets. Medical preparations of TRH are used in diagnostic tests of thyroid disorders and in acromegaly. [HMDB] This compound belongs to the family of Ketosteroids. These are steroid derivatives comprising a ketone group attached to steroid skeleton.
Desmethylclomipramine
desmethylclomipramine is a metabolite of clomipramine. Clomipramine (trademarked as Anafranil) is a tricyclic antidepressant (TCA). It was developed in the 1960s by the Swiss drug manufacturer Geigy (now known as Novartis) and has been in clinical use worldwide ever since. (Wikipedia)
3-(4-Carboxybenzylidene)-6-hydroxycamphor
Androst-4-ene-3,6,17-trione
Azapropazone
M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents
(8S,9R,10R,13S,14S)-10,13-Dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
5-[(3As,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N'-propylpentanehydrazide
19-oxoandrostenedione
19-oxoandrostenedione belongs to androgens and derivatives class of compounds. Those are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. 19-oxoandrostenedione is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 19-oxoandrostenedione can be found in a number of food items such as cassava, pepper (spice), durian, and common salsify, which makes 19-oxoandrostenedione a potential biomarker for the consumption of these food products.
2-trans,-6-trans-farnesyl monophosphate
2-trans,-6-trans-farnesyl monophosphate, also known as (2e,6e)-farnesyl phosphate or (2e,6e)-farnesol monophosphoric acid(2-), is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 2-trans,-6-trans-farnesyl monophosphate is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 2-trans,-6-trans-farnesyl monophosphate can be found in a number of food items such as opium poppy, papaya, pepper (c. frutescens), and corn, which makes 2-trans,-6-trans-farnesyl monophosphate a potential biomarker for the consumption of these food products.
odorine
C18H24N2O2 (300.18376839999996)
Odorine is a natural product found in Aglaia elliptica, Aglaia odorata, and Aglaia argentea with data available.
3,6,9-Trimethyl-7-hydroxy-7-(2-oxopropyl)-2,3,7,8-tetrahydronaphtho[1,8-bc]pyran-8-one
3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
2-(1,5-Heptadienyl)-3,6-dihydroxy-5-(3-methyl-2-butenyl)benzaldehyde
2-(2,3-Epoxy-1-heptenyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde
(3R,5R)-1-(4-Hydroxyphenyl)-7-phenyl-3,5-heptanediol
Acetyl-Gln-Leu-amide
CASMI2013 Challenge_3 MS2 data; [MS1] MSJ00005 CASMI2013 Challenge_3 MS1 data; [MS2] MSJ00006
(-)-S-18-hydroxyminquartynoic acid|(S)-17,18-dihydroxy-9,11,13,15-octadecatetraynoic acid|(S)-18-hydroxyminquartynoic acid
1-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]propane-1,2-diol
10-[2-Methyl-3-(methylamino)propyl]-10H-phenothiazin-3-ol
(2Z,4E)-3-methyl-5-(1,2,4-trihydroxy-2-hydroxymethyl-6,6-dimethylcyclohexyl)penta-2,4-dienoic acid|monaspilosuslin
1-[2-(3,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
debenzoyl-7-deoxo-1alpha,7alpha-dihydroxytashironin
Miltipolone
Miltipolone is a natural product found in Salvia miltiorrhiza with data available.
2-hydroxyandrosta-1,4-diene-3,16-dione|trichiliasterone B
Magnolignan A
3-[4-Hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol is a natural product found in Magnolia officinalis with data available.
8-Ac-(Z)-1,9,16-Heptadecatriene-4,6-diyne-3,8-diol|Dehydro-falcarindiol-8-acetat
1-Ac-(E,E,E)-2,8,10-Heptadecatriene-4,6-diyne-1,14-diol|17-acetoxy-heptadeca-7t,9t,15t-triene-11,13-diyn-4-ol|all-trans-1-Acetoxy-heptadecatrien-(2.8.10)-diin-(4.6)-ol-(14)|O1-acetyl-enanthotoxin|O1-acetyl-oenanthotoxin
3,4-Dihydro-5,7-dimethoxy-8-methyl-2-(4-hydroxyphenyl)-2H-1-benzopyran
5-methoxy-4-(4-hydroxy-3-methylbut-2-enyl)-[1,1-biphenyl]-3,4-diol|garcibiphenyl E
2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide
14-angeloyloxy-tetradeca-5c,10t,12t-trien-8-yn-1-al
12alpha-12-Hydroxyandrosta-1,4-diene-3,17-dione|12alpha-hydroxyandrosta-1,4-dien-3,17-dione
5-Acetyl-2-(2-hydroxyisopropyl)-7-(3-methyl-2-butenoyl)benzofuran|5-acetyl-2-(2-hydroxyisopropyl)-7-senecioylbenzofuran
(+)-(8S,8R)-4,4-dihydroxy-3-methoxylignan
A lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 4 respectively. It has been isolated from the bark of Machilus robusta.
(2S)-5,4-dihydroxy-7-methoxy-6,8-dimethylflavane|cambodianin D
(2Z,10E)-9-hydroxyheptadeca-2,10,16-triene-4,6-diynyl acetate|asterynes B
3,5-bis-(3,3-dimethylallyl)-p-coumaric acid|3,5-bis-<3,3-dimethylallyl>-p-coumaric acid
(R)-5-methoxy-4-(2-hydroxy-3-methylbut-3-enyl)-[1,1-biphenyl]-3,4-diol|garcibiphenyl D
Myrtenol-hydrogenphthalat|Myrtenylhydrophthalat|phthalic acid mono-pin-2-en-10-yl ester|Phthalsaeure-mono-mirtenylester|Phthalsaeure-mono-myrtenylester|Phthalsaeure-mono-pin-2-en-10-ylester
7-acetoxy-2-acetyl-1,1-dimethyl-2,3,4,9-tetrahydro-1H-beta-carboline
6-Hydroxy-4,5-didehydro-5,6-secoenryopsin-2-methylacrylat
3,5-Dihydroxy-5-heptyl-2,3,3a,5,5a,8-hexahydro-6H-1,4,7-trioxacyclopenta[c]pentalene-6-one
2-hepta-1,5-dienyl-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde
(S)-3-hydroxygarcibenzopyran|(S)-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethylchroman-3-ol
1-Ac-(8E,15Z)-2,9,16-Heptadecatriene-4,6-diyne-1,11-diol
19-nor-3-hydroxyspongia-3,13(16),14-trien-2-one|3-Hydroxy-19-nor-3,13(16)-,14-spongiatrien-2-one
2-Pentyl-5-hydroxy-6-prenylbenzofuran-4-carbaldehyde
2-Hydroxy-oestron-3-methylether|2-Hydroxyestron-3-methylaether|2-Hydroxyestron-3-methylether
3-[2-(4-hydroxyphenyl)-3-hydroxymethyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol
1,14-Diacetoxy-tetradecatrien-(2t,8t,10t)-diin-(4,6)|Di-Ac-2,8,10-Tetradecatriene-4,6-diyne-1,14-diol
1-[2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
ent-15,16-epoxy-2-hydroxy-19-norbeyer-1,4-dien-3-one
(-)-tricholomenyn A|Tricholomenyn A|Tricholomenyne A|tricholomenyns A
Hydroxylupanine HCl
chlorcyclizine
R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AE - Piperazine derivatives C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist CONFIDENCE Parent Substance with Reference Standard (Level 1); INTERNAL_ID 100 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3476
Tetracaine 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
5-(3,4-dihydroxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalene-2,3-diol
1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol
2,3,5,7-tetramethoxy-9,10-dihydrophenanthrene
2-Methoxyestrone
A 17-oxo steroid that is estrone in which the hydrogen at position 2 has been replaced by a methoxy group. C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones 2-Methoxyestrone is a methoxylated catechol estrogen and metabolite of estrone, with a pKa of 10.81.
Adrenosterone
A 3-oxo Delta(4)-steroid that is androst-4-ene carrying three oxo-substituents at positions 3, 11 and 17. Adrenosterone ((+)-Adrenosterone) is a competitive hydroxysteroid (11-beta) dehydrogenase 1 (HSD11β1) inhibitor. Adrenosterone is a steroid hormone with weak androgenic effect. Adrenosterone is a dietary supplement that can decrease fat and increase muscle mass. Adrenosterone acts as a suppressor of metastatic progression of human cancer cells[1][2][3].
1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol
5-(3,4-dihydroxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalene-2,3-diol
Testolactone
C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1740 - Aromatase Inhibitor C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D000970 - Antineoplastic Agents SubCategory_DNP: : The sterols, Androstanes
2,3,5,7-tetramethoxy-9,10-dihydrophenanthrene [IIN-based on: CCMSLIB00000847052]
2,3,5,7-tetramethoxy-9,10-dihydrophenanthrene [IIN-based: Match]
diofenolan
CONFIDENCE standard compound; INTERNAL_ID 534; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4588; ORIGINAL_PRECURSOR_SCAN_NO 4585 CONFIDENCE standard compound; INTERNAL_ID 534; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4608; ORIGINAL_PRECURSOR_SCAN_NO 4606 CONFIDENCE standard compound; INTERNAL_ID 534; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4564; ORIGINAL_PRECURSOR_SCAN_NO 4559 CONFIDENCE standard compound; INTERNAL_ID 534; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4600; ORIGINAL_PRECURSOR_SCAN_NO 4597 CONFIDENCE standard compound; INTERNAL_ID 534; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4589; ORIGINAL_PRECURSOR_SCAN_NO 4587 CONFIDENCE standard compound; INTERNAL_ID 534; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4581; ORIGINAL_PRECURSOR_SCAN_NO 4576
1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol_major
5-(3,4-dihydroxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalene-2,3-diol_major
Ala Gly Gly Pro
Ala Pro Gly Gly
Gly Ala Gly Pro
Gly Ala Pro Gly
Gly Gly Ala Pro
Gly Gly Pro Ala
Gly Pro Gly Ala
Ergoline-8-methanol, 10-methoxy-1,6-dimethyl-
C18H24N2O2 (300.18376839999996)
methyl (E)-2-methyl-4-((3aS)-1-methyl-5-oxo-2,3,5,8a-tetrahydropyrrolo[2,3-b]indol-3a(1H)-yl)but-2-enoate
2,2,4-Trimethyl-6-(1-oxo-3-phenylpropyl)-1,3,5-cyclohexanetrione
1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne
Zinndiol: 1-[4,5-Bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methyl-2,3-butanediol
ST 19:4;O3
An androstanoid that is androst-4-en-19-al substituted by oxo groups at positions 3 and 17. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen 2-Methoxyestrone is a methoxylated catechol estrogen and metabolite of estrone, with a pKa of 10.81.
Teslac
C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1740 - Aromatase Inhibitor C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D000970 - Antineoplastic Agents
(2-methyl-5-prop-2-ynyl-3-furyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
butyl prop-2-enoate,ethyl prop-2-enoate,prop-2-enoic acid
2-Hydroxymethyl-piperazine-1,4-dicarboxylic acid 4-allyl ester 1-tert-butyl ester
4-[6-(4-aminophenoxy)hexoxy]aniline
C18H24N2O2 (300.18376839999996)
[2-(2-methyl-3-nitro-phenyl)-ethyl]-dipropyl-amine hydrochloride
2-(8-chloro-6,11-dihydro-5H-benzo[1,2]cyclohepta[2,4-b]pyridin-11-yl)-N,N-dimethylethanamine
4,4,5,5-TETRAMETHYL-2-[4-(THIEN-2-YLMETHYL)PHENYL]-1,3,2-DIOXABOROLANE
C17H21BO2S (300.13552360000006)
trimethyl-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane
3-[1,1-Biphenyl]-4-yl-1,2,3,4-tetrahydro-1-naphthol
(4-(2,2-DIPHENYLVINYL)PHENYL)BORONIC ACID
C20H17BO2 (300.13215319999995)
3-PHENYL-1-(PYRIDIN-2-YL)-6,7,8,9-TETRAHYDRO-5H-CYCLOHEPTA[C]PYRIDINE
(3-((2-(Diethylamino)ethyl)carbamoyl)phenyl)boronic acid hydrochloride
4-(4-phenylphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
(4-((2-(Diethylamino)ethyl)carbamoyl)phenyl)boronic acid hydrochloride
(8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
1-[(4-CHLOROPHENYL)PHENYLMETHYL]HEXAHYDRO-1H-1,4-DIAZEPINE
1-Benzyl-2-amino-3-tert-butoxycarbonyl-4,5-dimethylpyrrole
C18H24N2O2 (300.18376839999996)
ETHYL 3-(TERT-BUTYL)-1-(3-METHYLBENZYL)-1H-PYRAZOLE-5-CARBOXYLATE
C18H24N2O2 (300.18376839999996)
:(S)-2-Methyl-3-(2-propynyl)-4-oxocyclopent-2-enyl-(lR)-cis,trans-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate
4-(1H-Indol-1-yl)-1-Piperidinecarboxylic Acid Tert-Butyl Ester
C18H24N2O2 (300.18376839999996)
tert-butyl 4-(1H-indol-3-yl)piperidine-1-carboxylate
C18H24N2O2 (300.18376839999996)
ETHYL 1-(2,2-DIETHOXYETHYL)-5-NITRO-1H-PYRROLE-2-CARBOXYLATE
Pirbuterol Acetate
D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D020011 - Protective Agents > D002316 - Cardiotonic Agents D002317 - Cardiovascular Agents
Pirnabine
C78283 - Agent Affecting Organs of Special Senses > C29705 - Anti-glaucoma Agent
4-ACETYLAMINO-2,2,6,6-TETRAMETHYLPIPERIDINE-1-OXOAMMONIUM TETRAFLUOROBORATE
DMU-212
DMU-212 is a methylated derivative of Resveratrol (HY-16561), with antimitotic, anti-proliferative, antioxidant and apoptosis promoting activities. DMU-212 induces mitotic arrest via induction of apoptosis and activation of ERK1/2 protein. DMU-212 has orally active[1][2].
1-BOC-4-CYANO-4-(2-METHYLPHENYL)-PIPERIDINE
C18H24N2O2 (300.18376839999996)
methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate
4-(4-Cyano-benzyl)-piperidine-1-carboxylic acid tert-butyl ester
C18H24N2O2 (300.18376839999996)
3-(TERT-BUTYL)-1-(MESITYLMETHYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID
C18H24N2O2 (300.18376839999996)
trimethyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane
3-[2-(Trimethylsilyl)ethynyl]benzeneboronic acid pinacol ester
Benzoic acid,2-hydroxy-, compd. with 3-[(2S)-1-methyl-2-pyrrolidinyl]pyridine (1:1)
2,2-[[4-[(4-aminophenyl)azo]phenyl]imino]bisethanol
Itasetron
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
17beta-Hydroxy-3-methoxyestra-1,3,5(10)-trien-16-one
Estra-1,3,5(10)-trien-17-one, 2-hydroxy-3-methoxy-
4-[(4-Ethyl-1-piperazinyl)methyl]-5,7-dimethyl-1-benzopyran-2-one
C18H24N2O2 (300.18376839999996)
3-(1H-benzimidazol-2-yl)-N-(3-pyridinylmethyl)aniline
9,11-Epoxyandrost-4-ene-3,17-dione, (9beta,11beta)-
2-[2-(1H-Imidazol-1-yl)ethyl]-2,5,7,8-tetramethylchroman-6-ol
C18H24N2O2 (300.18376839999996)
3-Amino-4-{3-[2-(2-propoxy-ethoxy)-ethoxy]-propylamino}-cyclobut-3-ene-1,2-dione
Azapropazone
M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents
1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne
1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne is found in fats and oils. 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne is a constituent of Carthamus tinctorius (safflower) Constituent of Carthamus tinctorius (safflower). 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne is found in fats and oils and herbs and spices.
(8S,9R,10R,13S,14S)-10,13-Dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
10a,12a-Dimethyl-3,4,4a,5,6,10a,10b,11,12,12a-decahydro-4bH-1-oxa-chrysene-2,8-dione
(S)-N-methylcoclaurinium(1+)
The conjugate acid of (S)-N-methylcoclaurine; major species at pH 7.3.
Codeine(1+)
The conjugate acid of codeine arising from protonation of the tertiary amino group; major species at pH 7.3.
(2S)-2-[[(2S)-2-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-3-azaniumylpropanoyl]amino]-3-methylbutanoate
(8R,9S,13R,14S)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
4-[(E)-(5-hydroxy-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzoic acid
5-[(3As,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propylpentanehydrazide
[3-Carboxy-2-[3-(carboxymethyl)-2-methylidenebut-3-enoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(2Z,5E)-3-hydroxyocta-2,5-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(2Z,6E)-3-hydroxyocta-2,6-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(3Z,6E)-3-hydroxyocta-3,6-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(2Z,4E)-3-hydroxyocta-2,4-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(4E,6E)-3-hydroxyocta-4,6-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(3Z,5E)-3-hydroxyocta-3,5-dienoyl]oxypropyl]-trimethylazanium
4-benzoyl-2-heptyl-5-methyl-4H-pyrazol-3-one
C18H24N2O2 (300.18376839999996)
5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine
N-methyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]aniline
6-De(cyclopropylamino)-6-(2-methylazetidin-1-yl)abacavir
(5R,8R)-8-methyl-5-phenyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one
(7S)-7-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
[(1R,2aS,8bS)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone
C18H24N2O2 (300.18376839999996)
[(1S,2aS,8bS)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone
C18H24N2O2 (300.18376839999996)
(4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
(4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
(5S)-5-(phenylmethyl)-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one
(7R)-7-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
[(1S,2aR,8bR)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone
C18H24N2O2 (300.18376839999996)
[(1R,2aR,8bR)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone
C18H24N2O2 (300.18376839999996)
1-[1-(1-Benzothiophen-2-yl)cyclohexyl]piperidinium(1+)
(1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.13,7.18,12]icosa-3(20),12(19)-diene-6,9-dione
C18H24N2O2 (300.18376839999996)
2-(5-Acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbut-2-enoate
N-[2-(3,4-dimethoxyphenyl)ethyl]-7H-purin-1-ium-6-amine
4-[(E)-1-hydroxy-3-phenylprop-2-enyl]-5-methoxy-2,6-dimethylbenzene-1,3-diol
[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate
[(3aS,4R,9S,10R,10aS)-2,6-diamino-9,10-dihydroxy-3a,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate
1,1,3,3-Tetramethyl-1,2,3,4-tetrahydro-gamma-carboline-5-propionic acid
C18H24N2O2 (300.18376839999996)
alpha-(3,4-Dimethoxyphenyl)benzenepropanoic acid methyl ester
2-[Hydroxy-(2-hydroxy-3-propoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
3-Hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione
(1R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptane-2beta-ol 3-(4-hydroxyphenyl)acrylate
(2E,6E)-farnesyl monophosphate(2-)
An organophosphate oxoanion that is the dianion obtained by removal of the two protons from the monophosphate group of (2E,6E)-farnesyl monophosphate. Major species at pH 7.3.
dapdiamide A zwitterion
A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide A; major species at pH 7.3.
4-Methoxyestrone
A 17-oxo steroid that is estrone in which the hydrogen at position 4 has been replaced by a methoxy group. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
abacavir 5-carboxylic acid
C14H16N6O2 (300.13346759999996)
A monocarboxylic acid oxidation product of abacavir, in which the C-5 hydroxymethyl group has been oxidised to a carboxy group. One of the two major metabolites of abacavir in humans (the other is the 5-glucuronide, CHEBI:64189).
methyl 8R,9R-epoxy-13Z,15Z-eicosadien-4,6-diynoate
neopine(1+)
An ammonium ion derivative that is the conjugate acid of neopine arising from protonation of the tertiary amino group; major species at pH 7.3.
BIA 10-2474
BIA 10-2474 is an inhibitor of fatty acid amide hydrolase (FAAH) with IC50 values of 50 to 70mg/kg in various rat brain regions.
(4bs)-3-hydroxy-2-isopropyl-4b,8,8-trimethyl-6,7-dihydro-5h-fluorene-1,4-dione
4-(4-hydroxy-3-methylbut-2-en-1-yl)-5-methoxy-[1,1'-biphenyl]-3,4'-diol
4,8-dimethoxy-1,3-dimethyl-9,10-dihydrophenanthrene-2,7-diol
2,3-dimethoxy-4-[(2z)-3-(2-methoxyphenyl)prop-2-en-1-yl]phenol
5-[(2r)-2,3-dihydroxypropyl]-3'-(prop-2-en-1-yl)-[1,1'-biphenyl]-2,4'-diol
2-(hepta-1,5-dien-1-yl)-3,6-dihydroxy-5-(3-methylbut-2-en-1-yl)benzaldehyde
(2r,3s)-5-acetyl-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-3-yl (2z)-2-methylbut-2-enoate
(2s)-2-{[(2s)-3-amino-1-hydroxy-2-{[(2e)-1-hydroxy-3-(c-hydroxycarbonimidoyl)prop-2-en-1-ylidene]amino}propylidene]amino}-3-methylbutanoic acid
(8ar,10ar)-2,3-dimethoxy-8a-methyl-5-methylidene-6,9,10,10a-tetrahydroanthracene-1,4-dione
(1-hydroxy-7-isopropyl-1-methyl-2,3,3a,5,6,8a-hexahydroazulen-4-ylidene)methanesulfonic acid
C15H24O4S (300.13952240000003)
1-{5-hydroxy-2,2,8,8-tetramethylpyrano[2,3-h]chromen-6-yl}ethanone
15-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.0³,⁸]pentadeca-1,3(8),4,6-tetraen-9-one
4-[4-(4-hydroxyphenyl)-2,3-dimethylbutyl]-3-methoxyphenol
4-[5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]benzene-1,2-diol
8-[(2r,3s)-3-(hept-6-en-1-yl)oxiran-2-yl]oct-1-en-4,6-diyn-3-yl acetate
2-[(1e,5e)-hepta-1,5-dien-1-yl]-3,6-dihydroxy-5-(3-methylbut-2-en-1-yl)benzaldehyde
(2r)-2-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-4-methyl-1-benzofuran-3-one
(2e)-1-{2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}-3-(4-hydroxyphenyl)prop-2-en-1-one
1-[(1e)-2-(3,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
5-(tetradeca-5,8,11,13-tetraen-1-yn-1-yloxy)pent-4-enoic acid
(2's,3s)-2-hydroxy-2'-(3-oxopentyl)spiro[indole-3,3'-pyrrolidine]-1'-carbaldehyde
(3as,5r,5as,7r,8s,9r,9as,9br)-5,8-dimethyl-1-methylidene-octahydronaphtho[2,1-b]furan-3a,7,8,9,9b-pentol
(3r,4s,5r)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl octanoate
1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.1⁶,¹⁰.0²,⁶]tetradecane-2,8,13,14-tetrol
(1r)-1-[(2r)-2-(3-oxoprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethyl (2e)-2-methylbut-2-enoate
(4r,6r)-4-hydroxy-6-[2-(8-hydroxy-2-methylnaphthalen-1-yl)ethyl]oxan-2-one
5-[(1r,2r)-1,2-dihydroxypropyl]-5'-(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol
(3r,5r)-1-(4-hydroxyphenyl)-7-phenylheptane-3,5-diol
(1r,2r,9r,12s,16r)-5-acetyl-1,12-dimethyl-10-oxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-5,7-dien-11-one
n-{4-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]butyl}-2-methylbut-2-enimidic acid
C18H24N2O2 (300.18376839999996)