Exact Mass: 288.1528438
Exact Mass Matches: 288.1528438
Found 500 metabolites which its exact mass value is equals to given mass value 288.1528438,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
2-Hydroxyestradiol
2-Hydroxyestradiol (2-OHE2), also known as estra-1,3,5(10)-triene-2,3,17beta-triol, is an endogenous steroid, catechol estrogen. 2-Hydroxyestradiol 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-hydroxyestradiol is considered to be a steroid molecule. It is a metabolite of estradiol, as well as a positional isomer of estriol. Transformation of estradiol to 2-hydroxyestradiol is a major metabolic pathway of estradiol in the liver. 2-Hydroxyestradiol is generated from estradiol via several cytochrome P450 enzymes. Specifically, CYP1A2 and CYP3A4 are the major enzymes catalyzing the 2-hydroxylation of estradiol. Conversion of estradiol into 2-hydroxyestradiol has been detected in the liver, uterus, breast, kidney, brain, and pituitary gland, as well as the placenta. 2-Hydroxyestradiol binds, with a low affinity, to estrogen receptors. 2-Hydroxyestradiol has approximately 7\\% and 11\\% of the affinity of estradiol at the estrogen receptors (ERs) ERalpha and ERbeta, respectively (PMID: 9048584). 2-Hydroxyestradiol is a catechol estrogen and in this regard bears some structural resemblance to the catecholamines dopamine, norepinephrine (noradrenaline), and epinephrine (adrenaline) (PMID: 447670). In accordance, 2-hydroxyestradiol has been found to interact with catecholamine systems. The steroid is known to compete with catecholamines for binding to catechol O-methyltransferase and tyrosine hydroxylase and to competitively inhibit these enzymes (PMID: 447670). Inactivity of COMT blocks inactivation of catechol hormones and catecholamine neurotransmitters. 2-Hydroxyestradiol is also reported to inhibit angiongensis and tumor cell growth (PMID: 9472688). 2-Hydroxyestradiol is generated from estradiol by a Cytochrome P450. 2-Hydroxyestradiol binds, with a low affinity, to estrogen receptors. It inhbits catechol-O-methyltransferase (COMT) activity. Inactivity of COMT blocks inactivation of catechol hormones and catecholamine neutransmitters. 2-Hydroxyestradiol is also reported to inhibit angiongensis and tumor cell growth (PMID: 9472688). [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
Estriol
Estriol is a metabolite of estrone metabolized via 16alpha-hydroxyestrone through the enzyme 16alpha-hydroxysteroid dehydrogenase (EC 1.1.1.147) or to 2- or 4-hydroxyestrone (catechol estrogens) by the action of catecho-O-methyltransferase (EC 2.1.1.6). The latter metabolites can be formed in the brain and may compete with receptors for catecholamines. Metabolites are conjugated with sulfate or glucuronide before excretion by the kidney. During pregnancy, estriol constitutes 60-70\\\\% of the total estrogens, increasing to 300-500-fold in relation to non-pregnant women. The late term human fetus produces relatively large amounts of 16 alphahydroxy DHEA, which serves the mother as a precursor of estriol. It has been shown that 90\\\\% of the precursors for the formation of estriol are of fetal origin. If abnormal maternal serum screening results, specifically low levels of unconjugated estriol in the second trimester are detected, a diagnosis of Smith-Lemli-Opitz syndrome (SLOS),or RSH is suspected. SLOS is an autosomal recessive disorder caused by mutations of the gene encoding 7-dehydrocholesterol reductase (EC 1.3.1.21, DHCR7). (PMID: 16202579, 16112271, 16097001). G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CA - Natural and semisynthetic estrogens, plain G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CC - Estrogens, combinations with other drugs Estriol (also oestriol) is one of the three main estrogens produced by the human body. Estriol is found in common bean and pomegranate. 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 COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Estriol is a G protein-coupled estrogen receptor antagonist that can act on estrogen receptor-negative breast cancer cells. Estriol is a G protein-coupled estrogen receptor antagonist that can act on estrogen receptor-negative breast cancer cells.
Imazamethabenz-methyl
Imazamethabenz-methyl is a herbicide. Activity and selectivity are due to differential de-esterification to the active parent acid in target and crop species. Imazamethabenz-methyl is used on cereals and sunflowers, especially against wild oat Herbicide. Activity and selectivity are due to differential de-esterification to the active parent acid in target and crop species. It is used on cereals and sunflowers, especies against wild oats CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1063
4-Hydroxyestradiol
4-Hydroxyestradiol is an oncogenic catechol estrogen produced by metabolism of Estrogen. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones A human metabolite taken as a putative food compound of mammalian origin [HMDB]
2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone
This compound belongs to the family of Sesquiterpenes. These are terpenes with three consecutive isoprene units.
Ethylsuberenol
Ethylsuberenol is found in citrus. Ethylsuberenol is a constituent of Citrus sinensis (orange). Constituent of Citrus sinensis (orange). Ethylsuberenol is found in sweet orange and citrus.
Angeloylsenkyunolide F
Angeloylsenkyunolide F is found in green vegetables. Angeloylsenkyunolide F is a constituent of Angelica acutiloba (Dong Dang Gui). Constituent of Angelica acutiloba (Dong Dang Gui). Angeloylsenkyunolide F is found in green vegetables.
7alpha-hydroxyestradiol
7alpha-hydroxyestradiol, also known as Estra-1,3,5(10)-triene-3,7,17-triol or 7α-hydroxy-17β-estradiol, is classified as an estrogen or an Estrogen derivative. Estrogens are steroids with a structure containing a 3-hydroxylated estrane. 7alpha-hydroxyestradiol is considered to be practically insoluble (in water) and acidic
(±)-Rollipyrrole
(±)-Rollipyrrole is found in alcoholic beverages. (±)-Rollipyrrole is a constituent of the leaves of Rollinia mucosa (biriba). Constituent of the leaves of Rollinia mucosa (biriba). (±)-Rollipyrrole is found in alcoholic beverages and fruits.
4'-Methoxymucidin
4-Methoxymucidin is found in mushrooms. 4-Methoxymucidin is isolated from Oudemansiella mucida (porcelain fungus
Arginylasparagine
Arginylasparagine is a dipeptide composed of arginine and asparagine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Asparaginylarginine
Asparaginylarginine is a dipeptide composed of asparagine and arginine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
16b-Hydroxyestradiol
16b-Hydroxyestradiol, which is better known as epiestriol (or 16beta-epiestriol or 16beta-hydroxy-17beta-estriol), belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Thus, epiestriol is considered to be a steroid molecule. Formally 16b-hydroxyestradiol is a 3-hydroxy steroid that is 17beta-estradiol substituted by a beta-hydroxy group at position 16. In other words, it has hydroxyl groups at the C3, 16-beta, and 17-beta positions. It is an oxidative metabolite of 17beta-estradiol (PMID: 12865317). Epiestriol is found in all vertebrates. Epiestriol is a minor and weak endogenous estrogen. It is the 16beta-epimer of estriol (which is 16alpha-hydroxy-17beta-estradiol). Epiestriol has been used clinically in the treatment of acne. In addition to its estrogenic actions, epiestriol has been found to possess significant anti-inflammatory properties without glycogenic activity or immunosuppressive effects (PMID: 9120824). A hydroxylated metabolite of estradiol or estrone that has a hydroxyl group at C3-beta, 16-alpha, and 17-beta position. Estriol is a major urinary estrogen. During pregnancy, large amount of estriol is produced by the placenta. Isomers with inversion of the hydroxyl group or groups are called epiestriol. [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
17-Epiestriol
17-Epiestriol, also known as 17alpha-estriol, belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Thus, 17-epiestriol is considered to be a steroid lipid molecule. 17-Epiestriol is a hydroxylated metabolite of estradiol or estrone that has a hydroxyl group at the C3-beta, 16-alpha, and 17-beta positions. Estriol is a major urinary estrogen. During pregnancy, a large amount of estriol is produced by the placenta. Isomers with inversion of the hydroxyl group or groups are called epiestriol. A hydroxylated metabolite of estradiol or estrone that has a hydroxyl group at C3-beta, 16-alpha, and 17-beta position. Estriol is a major urinary estrogen. During pregnancy, large amount of estriol is produced by the placenta. Isomers with inversion of the hydroxyl group or groups are called epiestriol. [HMDB]
16,17-Epiestriol
16,17-Epiestriol is a hydroxylated metabolite of estradiol or estrone that has a hydroxyl group at C3-beta, 16-, and 17- position. Estriol is a major urinary estrogen. During pregnancy, large amount of estriol is produced by the placenta. Isomers with inversion of the hydroxyl group or groups are called epiestriol (16-beta, 17-alpha). A hydroxylated metabolite of estradiol or estrone that has a hydroxyl group at C3-beta, 16-, and 17- position. Estriol is a major urinary estrogen. During pregnancy, large amount of estriol is produced by the placenta. Isomers with inversion of the hydroxyl group or groups are called epiestriol (16-beta, 17-alpha). [HMDB]
O-Geranylvanillin
O-Geranylvanillin is found in green vegetables. O-Geranylvanillin is a constituent of rock samphire (Crithmum maritimum). Constituent of rock samphire (Crithmum maritimum). O-Geranylvanillin is found in green vegetables.
4-hydroxystradiol
4-hydroxystradiol is a metabolite of estradiol. Estradiol (E2 or 17β-estradiol, also oestradiol) is a sex hormone. Estradiol is abbreviated E2 as it has 2 hydroxyl groups in its molecular structure. Estrone has 1 (E1) and estriol has 3 (E3). Estradiol is about 10 times as potent as estrone and about 80 times as potent as estriol in its estrogenic effect. Except during the early follicular phase of the menstrual cycle, its serum levels are somewhat higher than that of estrone during the reproductive years of the human female. (Wikipedia)
1,3,5[10]-Estratriene-2,3-17 beta-triol
Irtemazole
C26170 - Protective Agent > C921 - Uricosuric Agent
Zaluzanin D
Zaluzanin d belongs to guaianolides and derivatives class of compounds. Those are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Zaluzanin d is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Zaluzanin d can be found in sweet bay, which makes zaluzanin d a potential biomarker for the consumption of this food product.
Batatasin V
2-[2-(3,4,5-Trimethoxyphenyl)ethyl]phenol is a natural product found in Dioscorea floribunda, Empetrum nigrum, and Dioscorea preussii with data available.
Psoracorylifol B
4-[(1R,2S,5S,7R)-2-ethenyl-2-methyl-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl]phenol is a natural product found in Helicobacter pylori with data available.
[3aR-(3aalpha,4aalpha,6beta,7aalpha,9abeta)]-6-(Acetyloxy)decahydro-3,5,8-tris(methylene)-azuleno[6,5-b]furan-2(3H)-one
4-Hydroxy-(3,7-dimethyl-1-oxo-octa-2-E-6-dienyl)benzoic acid
(6S,7E,9E,11E)-3-Oxo-13-apo-alpha-caroten-13-one
[3aR-(3aalpha,4aalpha,6beta,8abeta,9aalpha)]-6-(Acetyloxy)-3a,4,4a,5,6,8a,9,9a-octahydro-8a-methyl-3,5-bis(methylene)naphtho[2,3-b]furan-2(3H)-one
Chloranthalactone C
Zaluzanin D
A sesquiterpene lactone that is decahydroazuleno[4,5-b]furan-2(3H)-one substituted by methylidene groups at positions 3, 6 and 9 and an acetlyoxy group at position 8. Isolated from Zaluzania triloba and Laurus nobilis, it exhibits trypanocidal activity.
1beta,14-dihydroxy-13-methoxy-6,8,11,13-podocarpatetraene
14-hydroxy-13-methoxy-8,11,13-podocarpatrien-7-one
3,5-dihydroxy-2,4-dimethoxy-4-methyl bibenzyl|stilbostemin P
(E)-2,4-dihydroxy-3-(3,7-dimethyl-2,6-octadienyl)-6-methylbenzaldehyde|3-geranylorcylaldehyde|colletorin B
1beta-acetoxy-eudesma-4(15),7(11),8-trien-8,12-olide|1beta-acetoxyeudesman-4(15),7(11),8(9)-trien-8,12-olide
2-(2-Hydroxy-1-methyl-2-phenylethyl)-4,5-dimethoxyphenol
(E)-3-(3,7-dimethyl-2,6-octadienyl)-4-methoxybenzoic acid
3-(hydroxyisopent-2(E)-enyl)-5-(isopent-2-enyl)-4-hydroxyacetophenone|3--5-(isopent-2-enyl)-4-hydroxyacetophenone|4-hydroxy-5-(2-isopentenyl)-3-(4-hydroxy-2-isopentenyl)-acetophenone
1alphaH,5alphaH,6betaH,7alphaH,8alpha-acetoxyguai-4(15),10(14),11(13)-trien-6,12-olide|8alpha-acetoxydehydrocostus lactone
isochemigossypol-1,2-dimethyl ether|isohemigossypol-1,2-dimethyl ether
Me ester-(15E,8Z)-3-Hydroxy-8,15-heptadecadiene-11,13-diynoic acid
rel-(5beta,8alpha,10alpha)-8-hydroxy-13-methylpodocarpa-9(11),13-diene-3,12-dione
Undecan-1,2,11-tricarbonsaeure|undecane-1,2,11-tricarboxylic acid
Di-Me ether-(E,E)-1-(3,4-Dihydroxyphenyl)-1,3-decadien-5-one
3-(1,1-Dimethyl-2-propenyl)-2,8-dimethoxy-5-methyl-4H-benzopyran-4-one
5-Acetyl-2,3-dihydrobenzofuran 2-(2-methyleneethanol)isobutyrate
(2,2-Dimethyl-2H-chromen-6ylcarbonylmethyl)-isobutyrat|12-Isobutyryloxy-demethoxyencecalin|2-Methylpropanlyl-6-(Hydroxyacetyl)-2,2-dimethyl-2H-benzopyran
(5beta,10alpha)-12-hydroxy-13-methoxypodocarpa-8,11,13-trien-3-one
(5beta,10alpha)-13-hydroxy-12-methoxypodocarpa-8,11,13-trien-3-one
9-Acetoxy-8,10-dehydrothymol 3-O-tiglate
A natural product found in Eupatorium cannabinum subspecies asiaticum.
4,12-dihydroxy-13-acetyl-19-nor-8,11,13-podocarpatriene
4,6-dimethyl-11-dimethoxymethyl-1-oxo-4H,2,3-dihydronaphthofuran
(5R,7S)-kurzilactone|(6R)-5,6-dihydro-6-[(2S,5E)-2-hydroxy-4-oxo-6-phenylhex-5-en-1-yl]-2H-pyran-2-one
(Z)-2-(hexadeca-13,15-dien-2,4-diynyloxy)acetic acid|montiporic acid D
6-acyloxyfuranoeremophil-1(10)-ene|6beta-propanoyloxyeuryopsin
6beta,12-dihydroxy-13-methyl-ent-podocarp-8,11,13-trien-3-one
(-)-11,13-diacetoxy-trideca-2,8-diene-4,6-diyne|Diacetyl-atractylodiol|Diacetylatractylodiol|O,O-diacetyl-atractylodiol
Estra-1,3,5(10)-triene-3,15,17-triol, (15.alpha.,17.beta.)-
(5beta,10alpha)-12-hydroxy-3,4-seco-podocarpa-4(18),8,11,13-tetraen-3-oic acid A 3-methyl ester|moluccanic acid methyl ester
methyl (E)-3-[4-(acetyloxy)-3-(3-methyl-2-butenyl)phenyl]-2-propenoate|methyl-3-prenyl-4-acetoxycinnamate|plicatin B acetate
3alpha-acetoxyeudesma-1,4(15),11(13)-trien-12,6alpha-olide
3-(2-hydroxy-3-methyl-3-butenyl)-5-(3-methyl-2-butenyl)-4-hydroxyacetophenone
3,5-Bis(3-methyl-2-butenyl)-4-hydroxybenzoic acid methyl ester
5-acetyl-2-(2-hydroxyisopropyl)-7-(3,3-dimethylallyl)-2,3-dihydrobenzofuran
9,10-epoxy-16-hydroxyoctadeca-17-ene-12,14-diyne-1-al
4-Hydroxy-3-(3-methyl-2-butenoyl)-5-(3-methyl-2-butenyl)benzoic acid
Dendrotrifidic acid|R-(-)-16-Hydroxy-cis-9,17-octadecadien-12,14-diin-saeure
4-(4-Hydroxy-3-methyl-2-butenyl)tryptophan|4-(Z-4-Hydroxy-3-methyl-Delta2-butenyl)-tryptophan|4--tryptophan
Psoracorylifol C
broussoninE
broussonin E is a natural product found in Broussonetia papyrifera with data available. Broussonin E is a phenolic compound and shows anti-inflammatory activity. Broussonin E can suppress inflammation by modulating macrophages activation statevia inhibiting the ERK and p38 MAPK and enhancing JAK2-STAT3 signaling pathway. Broussonin E can be used for the research of inflammation-related diseases such as atherosclerosis[1]. Broussonin E is a phenolic compound and shows anti-inflammatory activity. Broussonin E can suppress inflammation by modulating macrophages activation statevia inhibiting the ERK and p38 MAPK and enhancing JAK2-STAT3 signaling pathway. Broussonin E can be used for the research of inflammation-related diseases such as atherosclerosis[1]. Broussonin E is a phenolic compound and shows anti-inflammatory activity. Broussonin E can suppress inflammation by modulating macrophages activation statevia inhibiting the ERK and p38 MAPK and enhancing JAK2-STAT3 signaling pathway. Broussonin E can be used for the research of inflammation-related diseases such as atherosclerosis[1].
Estriol
G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CA - Natural and semisynthetic estrogens, plain G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CC - Estrogens, combinations with other drugs A 3-hydroxy steroid that is estra-1,3,5(10)-trien-3-ol substituted by additional hydroxy groups at positions 16 and 17 (16alpha,17beta-stereoisomer). 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 COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 2392 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. Estriol is a G protein-coupled estrogen receptor antagonist that can act on estrogen receptor-negative breast cancer cells. Estriol is a G protein-coupled estrogen receptor antagonist that can act on estrogen receptor-negative breast cancer cells.
C17H20O4_3,6,9-Tris(methylene)-2-oxododecahydroazuleno[4,5-b]furan-8-yl acetate
2-Hydroxyestradiol
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
16-Epiestriol
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
17-Epiestriol
A 16alpha-hydroxy steroid that is estriol in which the hydroxy group at position 17 has been epimersied from beta- to alpha- configuration. It is a metabolite of estradiol and a selective estrogen receptor beta (ER-beta) agonist.
(3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl) acetate
PHA-00568487
CONFIDENCE standard compound; INTERNAL_ID 507; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5582; ORIGINAL_PRECURSOR_SCAN_NO 5580 CONFIDENCE standard compound; INTERNAL_ID 507; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5616; ORIGINAL_PRECURSOR_SCAN_NO 5614 CONFIDENCE standard compound; INTERNAL_ID 507; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5617; ORIGINAL_PRECURSOR_SCAN_NO 5616 CONFIDENCE standard compound; INTERNAL_ID 507; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5622; ORIGINAL_PRECURSOR_SCAN_NO 5621 CONFIDENCE standard compound; INTERNAL_ID 507; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5646; ORIGINAL_PRECURSOR_SCAN_NO 5644 CONFIDENCE standard compound; INTERNAL_ID 507; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5635; ORIGINAL_PRECURSOR_SCAN_NO 5633
(3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl) acetate_major
17a-Estriol
Methoxymucidin
(±)-Rollipyrrole
Angeloylsenkyunolide F
ascr#13
An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,6R)-6-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.
ST 18:3;O3
A 4-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 4. 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
Pyrimido[1,2-a]benzimidazol-4-amine, 2-methyl-N-(2-methylphenyl)- (9CI)
tert-Butyl4-(3-cyano-2-pyridinyl)-1-piperazinecarboxylate
methyl (1R)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophena nthrene-1-carboxylate
1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea
methyl 4-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)benzoate
N-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)cyclopropanecarboxamide
N-(5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDIN-2-YL)CYCLOPROPANECARBOXAMIDE
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]pyrrolidin-2-one
N-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinamide
tert-Butyl 4-(4-cyanopyrid-2-yl)piperazine-1-carboxylate
Ethyl 1-(5-methyl-1,3-benzoxazol-2-yl)-4-piperidinecarboxylate
ethyl 4,4-diethoxy-2-(ethoxymethylidene)-3-oxopentanoate
Methyl 1-[4-(2-methyl-2-propanyl)phenyl]-4-oxocyclohexanecarboxyl ate
benzyl 2-oxo-1,9-diazaspiro[4.5]decane-9-carboxylate
benzyl 7-oxo-2,6-diazaspiro[4.5]decane-2-carboxylate
buta-1,3-diene,2-methylidenebutanedioic acid,styrene
Diisopropyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
2-(chloromethyl)oxirane,2-(hydroxymethyl)-2-methylpropane-1,3-diol
4-Hydroxy-3-(3-methyl-2-buteyl)-5-(3-methyl-2-butenyl)benzoic acid
2-(tert-Butyl)-4-(piperazin-1-yl)-6-(trifluoromethyl)pyrimidine
C13H19F3N4 (288.15617299999997)
Lidocaine HCl
D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent D049990 - Membrane Transport Modulators
1,3,5-Pentanetricarboxylicacid, 1,3,5-triethyl ester
(S)-3-BOC-4-(METHOXYMETHYLCARBAMOYL)-2,2-DIMETHYLOXAZOLIDINE
2-(4-Methoxybenzyl)-2,8-diazaspiro[4.5]decane-1,3-dione
8-(3-carboxy-1-methylpropylamino)-6-methoxyquinoline；Carboxyprimaquine
ethyl 4-(1H-benzimidazol-2-ylamino)piperidine-1-carboxylate
tert-Butyl 2-oxospiro[indoline-3,3-pyrrolidine]-1-carboxylate
1-(4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL)CYCLOPROPANECARBOXYLIC ACID
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
(2R,5R)-5-Hydroxy-1,3-oxathiolane-2-carboxylic acid (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester
C14H24O4S (288.13952240000003)
(R)-3-BOC-4-(METHOXYMETHYLCARBAMOYL)-2,2-DIMETHYLOXAZOLIDINE
2-allyl-1,1,1,3,3,3-hexamethyl-2-(trimethylsilyl)trisilane
C12H32Si4 (288.15809920000004)
5-(1-benzylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
C15H20N4S (288.14086000000003)
1-(Methoxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
sodium dodecyl sulfate
C12H25NaO4S (288.13711700000005)
D013501 - Surface-Active Agents
Estra-1(10),2,4-triene-2,3,17-triol
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
15alpha-Hydroxyestradiol
A 3-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 15. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
1-(2-Hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propane
A monomethoxybenzene that is 2-methoxyphenol substituted by a 3-(2-hydroxy-4-methoxyphenyl)propyl group at position 4. Isolated from the stems of Combretum griffithii, it exhibits anticancer activity.
3-Cyclohexyl-5-(phenylmethylthio)-1,2,4-triazol-4-amine
C15H20N4S (288.14086000000003)
N-(4-Hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)heptanamide
N-(3R)-1-Azabicyclo(2.2.2)oct-3-yl-2,3-dihydro-1,4-benzodioxin-6-carboxamide
PHA 568487 free base is a selective alpha 7 nicotinic acetylcholine receptor (α-7 nAchR) agonist. PHA 568487 free base reduces neuroinflammation[1][2][3].
4-[(1S,2S,5S)-5-(Hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-EN-2-YL]phenol
(8R,9S,13S,14R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
7alpha-hydroxyestradiol
A 7alpha-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 7. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
[3-carboxy-2-[(E)-4-carboxy-3-methylbut-2-enoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(E)-5-carboxypent-2-enoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(E)-5-carboxypent-3-enoyl]oxypropyl]-trimethylazanium
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
Diethylaminoacet-2,6-xylidide hydrochloride monohydrate
D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D049990 - Membrane Transport Modulators
[4-(4-Fluorophenyl)-1-piperazinyl]-(2-methyl-3-pyrazolyl)methanone
4-[6-Amino-3-(4-methoxyphenyl)-1-pyridazin-1-iumyl]butanoic acid
C15H18N3O3+ (288.13480979999997)
1-(3-Pyridyl)-3-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea
C15H20N4S (288.14086000000003)
3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
3-[2-(2-Ethyl-1-piperidinyl)-2-oxoethyl]-1,3-benzoxazol-2-one
[(1S,4R)-4-[2-amino-6-(isopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
O-adipoylcarnitine(1-)
A dicarboxylic acid monoanion that is the conjugate base of O-adipoylcarnitine; major spoecies at pH 7.3.
(2E)-8-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]oct-2-enoic acid
5-[3-(Dimethylamino)propylamino]-2-(2-fluorophenyl)-4-oxazolecarbonitrile
methyl 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluate
N-(3-chlorophenyl)-N,N-dimethyl-N-phenylpropane-1,3-diamine
methyl 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluate
(2S,10aS)-2,7-dihydroxy-6-methoxy-1,1-dimethyl-2,9,10,10a-tetrahydrophenanthren-3-one
(13S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione
Sodium lauryl sulfate
C12H25O4S. Na (288.13711700000005)
D013501 - Surface-Active Agents Same as: D01045
N-(indole-3-acetyl)-L-leucine
An N-acyl-L-amino acid that is the N-indole-3-acetyl derivative of L-leucine.
Epiestriol
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
N-(indole-3-acetyl)leucine
An indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of leucine.
Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate
oscr#13
An omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-8-oct-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.
2-Hydroxy-17beta-estradiol
A 2-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 2.
16beta-Hydroxyestradiol
A 3-hydroxy steroid that is 17beta-estradiol substituted by a beta-hydroxy group at position 16.
10-(acetyloxy)dec-2-en-4,6-diyn-1-yl 2-methylbut-2-enoate
(2e,4e,6r)-6-hydroxy-4,6-dimethyl-7-[4-(methylamino)phenyl]-7-oxohepta-2,4-dienimidic acid
7-ethenyl-4b,10-dihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2h-phenanthren-9-one
8-hydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2h-phenanthren-9-one
(3s,3ar,4s,9as,9br)-3,6-dimethyl-9-methylidene-2-oxo-3h,3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl acetate
(3ar,4ar,6s,8as,9ar)-8a-methyl-3,5-dimethylidene-2-oxo-3ah,4h,4ah,6h,9h,9ah-naphtho[2,3-b]furan-6-yl acetate
3,6-dimethyl-9-methylidene-2-oxo-3h,3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl acetate
(4as,10ar)-7-hydroxy-6-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3h-phenanthren-2-one
2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
(3ar,4s,6ar,9ar,9br)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-4-yl acetate
(3ar,4s,9ar,9br)-6,9-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl acetate
(2r)-1-[(1z)-3-oxo-6,7-dihydro-2-benzofuran-1-ylidene]butan-2-yl (2z)-2-methylbut-2-enoate
4-hydroxy-3,5,5-trimethyl-4-(3-methyl-7-oxoocta-1,3,5-trien-1-yl)cyclohex-2-en-1-one
methyl (3e)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate
5,7-dimethoxy-2-methyl-8-(3-methylbut-2-en-1-yl)chromen-4-one
(6r)-6-[(2r,4r,5e)-2,4-dihydroxy-6-phenylhex-5-en-1-yl]-5,6-dihydropyran-2-one
3,5,8a-trimethyl-2-oxo-4h,4ah,7h,8h-naphtho[2,3-b]furan-8-yl acetate
5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxy-3-methylphenol
6-(2,4-dihydroxy-6-phenylhex-5-en-1-yl)-5,6-dihydropyran-2-one
3,4-diformyl-1,1,3,5-tetramethyl-2h-inden-2-yl acetate
(1r,6r)-1,4,4,6,9-pentamethyl-1h,2h,5h,6h-naphtho[2,1-c]pyran-7,8-diol
(3r,3ar,4s,9bs)-3,6,9-trimethyl-2-oxo-3h,3ah,4h,5h,9bh-azuleno[4,5-b]furan-4-yl acetate
2-[(2s)-4,9-dimethoxy-2h,3h-naphtho[2,3-b]furan-2-yl]propan-2-ol
4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.0³,⁷.0¹⁰,¹²]tridec-3-en-2-yl acetate
5-[3-(4-hydroxy-2-methoxyphenyl)propyl]-2-methoxyphenol
(4ar,8as,10as)-8a-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3h-phenanthrene-2,6-dione
methyl 2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-6-carboxylate
5a-methyl-3,9-dimethylidene-2-oxo-3ah,4h,5h,8h,9ah,9bh-naphtho[1,2-b]furan-8-yl acetate
methyl 4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)benzoate
(3s,4s)-4-acetyl-6,8-dihydroxy-5,7-dimethyl-3-[(1e)-prop-1-en-1-yl]-3,4-dihydro-2h-naphthalen-1-one
7-methoxy-2,2-dimethylchromen-6-yl (2e)-2-methylbut-2-enoate
1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)propane; 2',3''-di-me ether
{"Ingredient_id": "HBIN000653","Ingredient_name": "1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)propane; 2',3''-di-me ether","Alias": "NA","Ingredient_formula": "C17H20O4","Ingredient_Smile": "NA","Ingredient_weight": "0","OB_score": "NA","CAS_id": "57430-10-1","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "9710","PubChem_id": "NA","DrugBank_id": "NA"}