Exact Mass: 298.1852
Exact Mass Matches: 298.1852
Found 500 metabolites which its exact mass value is equals to given mass value 298.1852,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Pereirin
Geissoschizoline is an indole alkaloid that is (16alpha)-curan substituted by a hydroxy group at position 17. It has a role as an antiplasmodial drug and a metabolite. It is an indole alkaloid, a primary alcohol and an organic heteropentacyclic compound. An indole alkaloid that is (16alpha)-curan substituted by a hydroxy group at position 17.
Norethindrone
A synthetic progestational hormone with actions similar to those of progesterone but functioning as a more potent inhibitor of ovulation. It has weak estrogenic and androgenic properties. The hormone has been used in treating amenorrhea, functional uterine bleeding, endometriosis, and for contraception. [PubChem] CONFIDENCE standard compound; INTERNAL_ID 429; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4789; ORIGINAL_PRECURSOR_SCAN_NO 4788 INTERNAL_ID 429; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9046; ORIGINAL_PRECURSOR_SCAN_NO 9044 CONFIDENCE standard compound; INTERNAL_ID 429; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9061; ORIGINAL_PRECURSOR_SCAN_NO 9058 CONFIDENCE standard compound; INTERNAL_ID 429; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9106; ORIGINAL_PRECURSOR_SCAN_NO 9102 CONFIDENCE standard compound; INTERNAL_ID 429; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9046; ORIGINAL_PRECURSOR_SCAN_NO 9044 CONFIDENCE standard compound; INTERNAL_ID 429; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9063; ORIGINAL_PRECURSOR_SCAN_NO 9058 CONFIDENCE standard compound; INTERNAL_ID 429; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4892; ORIGINAL_PRECURSOR_SCAN_NO 4890 CONFIDENCE standard compound; INTERNAL_ID 429; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4826; ORIGINAL_PRECURSOR_SCAN_NO 4825 CONFIDENCE standard compound; INTERNAL_ID 429; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4801; ORIGINAL_PRECURSOR_SCAN_NO 4798 CONFIDENCE standard compound; INTERNAL_ID 429; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4810; ORIGINAL_PRECURSOR_SCAN_NO 4809 CONFIDENCE standard compound; INTERNAL_ID 429; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9085; ORIGINAL_PRECURSOR_SCAN_NO 9082 CONFIDENCE standard compound; INTERNAL_ID 429; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4809; ORIGINAL_PRECURSOR_SCAN_NO 4806 G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03A - Hormonal contraceptives for systemic use > G03AC - Progestogens 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 D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents CONFIDENCE standard compound; INTERNAL_ID 2798 CONFIDENCE standard compound; INTERNAL_ID 4150
Fumigaclavine A
Fumigaclavine A is an alkaloid from Aspergillus fumigatu Fumigaclavine A. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=6879-59-0 (retrieved 2024-08-26) (CAS RN: 6879-59-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
Norethynodrel
C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents Same as: D05207
8-Geranylumbelliferone
A member of the class of hydroxycoumarins that is umbelliferone in which the ring hydrogen at position 8 has been replaced by a geranyl group.
Artemether
Artemether is an artemisinin derivative that is artemisinin in which the lactone has been converted to the corresponding lactol methyl ether. It is used in combination with lumefantrine as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial. It is a sesquiterpenoid, a cyclic acetal, an organic peroxide, an artemisinin derivative and a semisynthetic derivative. Artemether is an antimalarial agent used to treat acute uncomplicated malaria. It is administered in combination with lumefantrine for improved efficacy. This combination therapy exerts its effects against the erythrocytic stages of Plasmodium spp. and may be used to treat infections caused by P. falciparum and unidentified Plasmodium species, including infections acquired in chloroquine-resistant areas. An artemisinin derivative that is used in the treatment of MALARIA. Artemether is an antimalarial agent used to treat acute uncomplicated malaria. It is administered in combination with lumefantrine for improved efficacy. This combination therapy exerts its effects against the erythrocytic stages of Plasmodium spp. and may be used to treat infections caused by P. falciparum and unidentified Plasmodium species, including infections acquired in chloroquine-resistant areas. 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 C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides Artemether is an anti-malarial compound that targets drug-resistant strains of falciparum malaria. Artemether is an anti-malarial compound that targets drug-resistant strains of falciparum malaria.
Auraptene
Auraptene is a member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a geranyl group. Ii is isolated from several edible fruits and vegetables and exhibits a variety of therapeutic properties. It has a role as a plant metabolite, an antineoplastic agent, an apoptosis inducer, a dopaminergic agent, a neuroprotective agent, an antihypertensive agent, a gamma-secretase modulator, a vulnerary, an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, a PPARalpha agonist, a gastrointestinal drug, a matrix metalloproteinase inhibitor, an antioxidant and a hepatoprotective agent. It is a member of coumarins and a monoterpenoid. It is functionally related to an umbelliferone. Auraptene is a natural product found in Clausena anisum-olens, Geijera parviflora, and other organisms with data available. Auraptene is found in citrus. Auraptene is isolated from Citrus aurantium (Seville orange) and bael fruit (Aegle marmelos) Auraptene is a natural bioactive monoterpene coumarin ether. It was first isolated from members of the genus Citrus. Auraptene has shown a remarkable effect in the prevention of degenerative diseases. Many studies have reported the effect of auraptene as a chemopreventative agent against cancers of liver, skin, tongue, esophagus, and colon in rodent models. The effect in humans is not yet known A member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a geranyl group. Ii is isolated from several edible fruits and vegetables and exhibits a variety of therapeutic properties. Isolated from Citrus aurantium (Seville orange) and bael fruit (Aegle marmelos) Auraptene is the most abundant naturally occurring geranyloxycoumarin. Auraptene decreases the secretion of matrix metalloproteinase 2 (MMP-2) as well as key inflammatory mediators, including IL-6, IL-8, and chemokine (C-C motif) ligand-5(CCL5)[1]. Auraptene is the most abundant naturally occurring geranyloxycoumarin. Auraptene decreases the secretion of matrix metalloproteinase 2 (MMP-2) as well as key inflammatory mediators, including IL-6, IL-8, and chemokine (C-C motif) ligand-5(CCL5)[1].
Minaprine
Minaprine is a psychotropic drug which has proved to be effective in the treatment of various depressive states. Like most antidepressants minaprine antagonizes behavioral despair. Minaprine is an amino-phenylpyridazine antidepressant reported to be relatively free of cardiotoxicity, drowsiness, and weight gain. D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants
Gravelliferone
Gravelliferone is found in herbs and spices. Gravelliferone is isolated from Ruta graveolens (rue
5-Hydroxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone
5-Hydroxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone is found in herbs and spices. 5-Hydroxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone is from Alpinia officinarum (lesser galangal). From Alpinia officinarum (lesser galangal). 5-Hydroxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone is found in herbs and spices.
Juvocimene 2
Juvocimene 2 is found in herbs and spices. Juvocimene 2 is a constituent of the oil of Ocimum basilicum (sweet basil). Constituent of the oil of Ocimum basilicum (sweet basil). Juvocimene 2 is found in sweet basil and herbs and spices.
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol
4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol is found in beverages. 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol is a constituent of the rhizomes of Curcuma xanthorrhiza (Java turmeric). Constituent of the rhizomes of Curcuma xanthorrhiza (Java turmeric). 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol is found in herbs and spices and beverages.
2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI
2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI is found in citrus. 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI is an alkaloid from peelings of Citrus unshiu (satsuma mandarin). Alkaloid from peelings of Citrus unshiu (satsuma mandarin). 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI is found in citrus.
4-Oxoretinal
4-Oxoretinal is a predominant retinoids during morphogenesis in mouse skin in vivo. Topical 4-oxoretinal and 4-oxoretinol promoted significant epidermal hyperplasia and metaplasia in mouse tail. They induced a moderate response for epidermal inflammation, compared with retinal, whereas neither 4-oxoretinal nor 4-oxoretinol prevented menadione-induced epidermal lipid peroxidation, unlike retinal and retinol. As analyzed by quantitative PCR, 4-oxoretinal and 4-oxoretinol did not reproduce the significant increased expression of genes coding for keratin 4, amphiregulin, heparin-EGF and CYP26A1, that did induce retinal and retinol. However, both retinal and 4-oxoretinal significantly inhibited the lipopolysaccharide-induced maturation of human dendritic cells in vitro. As analyzed in vivo and in vitro, 4-oxoretinal and 4-oxoretinol were not converted into retinoic acid. We conclude that 4-oxoretinal and 4-oxoretinol exert a moderate direct retinoid-like activity in vivo, thus confirming previous in vitro studies in amphibians showing 4-oxometabolites of vitamin A as bioactive agents rather than inactive catabolites. [HMDB] 4-Oxoretinal is a predominant retinoids during morphogenesis in mouse skin in vivo. Topical 4-oxoretinal and 4-oxoretinol promoted significant epidermal hyperplasia and metaplasia in mouse tail. They induced a moderate response for epidermal inflammation, compared with retinal, whereas neither 4-oxoretinal nor 4-oxoretinol prevented menadione-induced epidermal lipid peroxidation, unlike retinal and retinol. As analyzed by quantitative PCR, 4-oxoretinal and 4-oxoretinol did not reproduce the significant increased expression of genes coding for keratin 4, amphiregulin, heparin-EGF and CYP26A1, that did induce retinal and retinol. However, both retinal and 4-oxoretinal significantly inhibited the lipopolysaccharide-induced maturation of human dendritic cells in vitro. As analyzed in vivo and in vitro, 4-oxoretinal and 4-oxoretinol were not converted into retinoic acid. We conclude that 4-oxoretinal and 4-oxoretinol exert a moderate direct retinoid-like activity in vivo, thus confirming previous in vitro studies in amphibians showing 4-oxometabolites of vitamin A as bioactive agents rather than inactive catabolites.
all-trans-3,4-Didehydroretinoate
This compound belongs to the family of Retinoids. These are compounds that is related to vitamin A, especially retinol. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
Diphthamide
Diphthamide is a modified histidine amino acid found in eukaryotic elongation factor 2 (eEF-2). It is usually found at position H715 in mammalian eEF2 (H699 in yeast). This residue is modified by the protein encoded by the OVCA1 gene (homolog of DPH1 in mice). DPH1 knockout mice are inviable while heterozygotes develop diverse types of carcinomas and sarcomas. In humans, OVCA1 is frequently found mutated in ovarian cancer. (Wikipedia)
9'-desmethylgranisetron
9-desmethylgranisetron is a metabolite of granisetron. Granisetron is a serotonin 5-HT3 receptor antagonist used as an antiemetic to treat nausea and vomiting following chemotherapy. Its main effect is to reduce the activity of the vagus nerve, which is a nerve that activates the vomiting center in the medulla oblongata. It does not have much effect on vomiting due to motion sickness. This drug does not have any effect on dopamine receptors or muscarinic receptors. (Wikipedia)
17-Dihydroexemestane
7-(3,7-Dimethylocta-2,6-dienoxy)-1-benzopyran-2-one
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone
alpha-Artemether
D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides Artemether is an anti-malarial compound that targets drug-resistant strains of falciparum malaria. Artemether is an anti-malarial compound that targets drug-resistant strains of falciparum malaria.
Carazolol
C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists Carazolol is a β1/β2 adrenoceptor antagonist of high potency used in the research of hypertension. Carazolol is also a potent, selective β3-adrenoceptor agonist[1].
Norethynodrel
Microstegiol
Microstegiol is a natural product found in Salvia lanigera, Salvia microstegia, and other organisms with data available.
4-(3-Methyl-2-butenyl)-5-(2-phenylethyl)benzene-1,2,3-triol
Aigialone
A furopyran that is 5,6-dihydro-4H-furo[2,3-b]pyran-3(2H)-one which is substituted by hydroxy groups at positions 4 and 5, methyl groups at positions 2 and 5, and a heptyl group at position 6 (the 2R,4R,5S,6R stereoisomer). Isolated from the mangrove fungus Aigialus parvus BCC 5311 and from Phaeoacremonium sp., an endophytic fungus from Senna spectabilis.
N,alpha,N,alpha-Cyclodi(4-methylaminobenzeneethanol)
2-(2,3-Epoxy-1,3-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde
Carazolol
C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists Carazolol is a β1/β2 adrenoceptor antagonist of high potency used in the research of hypertension. Carazolol is also a potent, selective β3-adrenoceptor agonist[1].
(2E)-4-Hydroxy-4-{4-hydroxy-2-[(1E)-6-hydroxy-1-hepten-1-yl]cyclopentyl}-2-butenoic acid
C10-LAS (TENTATIVE)
TENTATIVELY IDENTIFIED SPECTRUM ONLY!!!!!!!!!; Extracted (without noise removal) from BIO_N: mz297_15_rt18_07_HCD60_C10-LAS; CONFIDENCE Tentative identification: isomers possible (Level 3)
16-Descarbomethoxy-dihydrovobasin|2,7,19,20-tetrahydro-17-nor-vobasan-3-one
4-[6-[2-(4-Hydroxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-pyran-2-yl]phenol
(4bS-trans)-4b,5,6,7,8,8a-Hexahydro-4b,8,8-trimethyl-2-(1-methylethyl)-3,9-phenanthrendion|taxodione
7-Hydroxy-6-(1-ethenyl-1,5-dimethyl-4-hexenyl)-2H-1-benzopyran-2-one
(9Xi)-10,11-Dihydro-1,8-seco-cinchonan-9-ol|dihydrocinchonicinol/dihydrocinchonidicinol mixture
abieta-5,8,11,13-tetraene-18-oic acid|centdaroic acid
Podocarpa-1,8,11,13-tetraen-3-one, 12-hydroxy-13-isopropyl-
2-(1,2,3,4,6,7,12,12b-Octahydroindolo[2,3-a]quinolizin-2-yl)-1-butanol #
2-[(1S,8abeta)-1beta,5alpha,7alpha-Trihydroxy-4aalpha,8alpha-dimethyldecalin-2alpha-yl]acrylic acid methyl ester
6,9-Dimethyl-7-O-acetylergolin|9alpha-acetoxy-6,8beta-dimethyl-ergoline|Roquefortin A|roquefortine-A
18-norabieta-3,8,11,13-tetraene-3-oic acid|triptobenzene D
(13(15))-10-Oxo-4,10-seco-2,4,13(15),17-spatatetraen-12-al|(13Z)-10-oxo-4,10-secospata-2,4,13(15),17-tetraen-12-al
aurapten
Auraptene is the most abundant naturally occurring geranyloxycoumarin. Auraptene decreases the secretion of matrix metalloproteinase 2 (MMP-2) as well as key inflammatory mediators, including IL-6, IL-8, and chemokine (C-C motif) ligand-5(CCL5)[1]. Auraptene is the most abundant naturally occurring geranyloxycoumarin. Auraptene decreases the secretion of matrix metalloproteinase 2 (MMP-2) as well as key inflammatory mediators, including IL-6, IL-8, and chemokine (C-C motif) ligand-5(CCL5)[1].
4-(2-Hydroxy-3-methyl-3-butenyl)-5-phenethylresorcinol
8,11,13-cleistanthatrien-3,7-dione|8,11,13-Cleistanthatriene-3,7-dione
3,4,18beta-cyclopropa-ent-abieta-8(14),13(15)-dien-16,12-olide
(+)-(10R*)-cembra-1Z,3Z,7E,11Z,15-pentaen-20,10-olide
1-(2,4a,8-trihydroxy-1,2,6-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-3-hydroxy-1-propanone
12-senecioyloxytetradeca-2E,8E,10E-trien-4,6-diyne-1-ol
4alpha,8alpha-dihydroxy-10alpha-methoxy-1alpha,5alpha,7alpha,11-betaH-guaia,6alpha,12olide
14-senecioyloxytetradeca-2E,8Z,10E-trien-4,6-diyne-1-ol|atractylodemayne A
trans-2,5-bis<(p-hydroxyphenyl)methyl>piperazine|trans-2,5-bis[(p-hydroxyphenyl)methyl]piperazine
(3S,4S)-4,10-dimethoxy-8-methyl-3-(prop-1-en-2-yl)-3,4-dihydro-1H-benzo[h]isochromene|cichorin B
15,16-epoxylabda-5,8,13(16),14-tetraen-7-one|leoleorin B
1-Me ether-9,10-Dihydro-2,6-dihydroxy-5-(1-hydroxyethyl)-1,7-dimethylphenanthrene|5-(1-Methoxyethyl)-2,6-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene
methyl 1beta,6alpha,15-trihydroxy-4beta,15-dihydrocostate
8,9,11,14-didehydrovouacapen-5alpha-ol|8,9,11,14-Tetradehydro-5alpha-5-Vouacapenol
(E)-N-[4-(3-methyl-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)-butyl]-3-phenyl-2-propenamide|aglairubine
(R)-2-Isopropyl-8,8,8a-trimethyl-6,7,8,8a-tetrahydrophenanthrene-3,4-diol
Artemether
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 C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides Artemether is an anti-malarial compound that targets drug-resistant strains of falciparum malaria. Artemether is an anti-malarial compound that targets drug-resistant strains of falciparum malaria.
Norethindrone
G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03A - Hormonal contraceptives for systemic use > G03AC - Progestogens 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 D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents CONFIDENCE standard compound; INTERNAL_ID 8723
C10-LAS (STANDARD MIX)
Auto-extracted from standard mix; CONFIDENCE Tentative identification: isomers possible (Level 3)
C10-LAS (SAMPLE)
Auto-extracted from 130925_neg_10.mzML; CONFIDENCE Tentative identification: isomers possible (Level 3)
C16H26O5_Pentanoic acid, 3-methyl-, 5-hydroxy-3-(hydroxymethyl)-6-(1-methylethyl)-2-oxo-3-cyclohexen-1-yl ester
[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate
(2S,4R,8S)-4,8-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
(2S,4R,8S)-4,8-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one_major
N-(9-azabicyclo[3.3.1]nonan-3-yl)-1-methylindazole-3-carboxamide
13,14-dihydro-15-keto-tetranor Prostaglandin D2
Fumigaclavine A
An ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by methyl groups at the 6 and 8beta positions, and by an acetoxy group at the 9beta position.
N,a',N',a-Cyclodi(4-methylaminobenzeneethanol)
4-Oxoretinal
D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
1-Carbazol-9-yl-3-(2-methoxy-ethylamino)-propan-2-ol
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-3-carbaldehyde
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylic acid
3-[(4-tert-Butyl-2-methylphenoxy)methyl]phenylboronic acid
4-[(4-tert-Butyl-2-methylphenoxy)methyl]phenylboronic acid
tert-Butyl 3-(morpholine-4-carbonyl)piperidine-1-carboxylate
Benzestrol
C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen
(4S)-4α-[(Z)-2-(3-Furyl)vinyl]-4a,5,6,7,8,8aβ-hexahydro-3,4aα,8,8-tetramethylnaphthalen-1(4H)-one
butyl prop-2-enoate,ethene,oxiran-2-ylmethyl 2-methylprop-2-enoate
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
(8S,9S,10R,14S)-13-Ethyl-11-methylene-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dione
2-[(4-TERT-BUTYL-2-METHYLPHENOXY)METHYL]PHENYLBORONIC ACID
ISOPROPYL 1,1-DIMETHYL-1,2,3,6-TETRAHYDROAZEPINO[4,5-B]INDOLE-5-CARBOXYLATE
Di-tert-butyl-2,6-diazaspiro[3.3]heptan-2,6-dicarboxylat
2-[4-(1-METHYL-1-PHENYLETHYL)PHENOXY]PROPANOHYDRAZIDE
N-cyclohexyl-2-(3-formyl-2-methylindol-1-yl)acetamide
3-(3-CARBAZOL-9-YL-2-HYDROXY-PROPYLAMINO)-PROPAN-1-OL
(2S)-N-[2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxamide
3,5-Dimethyl-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole
N-[2-[di(propan-2-yl)amino]ethyl]-4-methylbenzenesulfonamide
(3AR,7AS)-2-TERT-BUTYL7A-ETHYLHEXAHYDRO-1H-PYRROLO[3,4-C]PYRIDINE-2,7A(3H)-DICARBOXYLATE
(8R,9S,10R,13S,14S)-17-hydroxy-10,13,17-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
(-)-BIS[(S)-1-PHENYLETHYL]AMINEHYDROCHLORIDE
ethyl [[[(cyclohexylamino)carbonyl]imino](dimethylamino)methyl]methylcarbamate
13-Ethyl-3-methoxygona-1,3,5(10),8-tetraen-17beta-ol
5-TERT-BUTYL 1-ETHYL 3-AMINO-3A,4,6,6A-TETRAHYDROPYRROLO[3,4-C]PYRAZOLE-1,5-DICARBOXYLATE
1,2-Ethanediamine,N1-[[[2-(trimethoxysilyl)ethyl]phenyl]methyl]-
tert-Butyl 4-(1H-indol-3-yl)-3,6-dihydropyridine-1(2H)-carboxylate
albumin, horse
1,5-Dimethyl-2,4-bis[2-(trimethylsilyl)ethynyl]benzene
3-Hydroxy-1,2-dimethylestra-1,3,5(10)-trien-17-one
(1R,4R)-N,N-Bis-(4-Methyl-pyriMidin-2-yl)-cyclohexane-1,4-diaMine
4-Methyl-2-pentanone, O, O′-(methyl vinyl silylene) dioxime
(4-(1-(4-ethylpiperazin-1-yl)ethyl)phenyl)boronic acid hydrochloride
[3-[6-(piperidin-1-ylmethyl)pyridin-2-yl]oxyphenyl]methanol
2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
4-[2-(4-hydroxy-3,5-dimethylphenyl)butan-2-yl]-2,6-dimethylphenol
1-(2,3-DIMETHYL-INDOL-1-YL)-3-[(FURAN-2-YLMETHYL)-AMINO]-PROPAN-2-OL
Atamestane
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 D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D004791 - Enzyme Inhibitors
Infecundin
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D011372 - Progestins D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents
2-amino-4-(cyclohex-3-en-1-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
Methestrol
C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen
1-Methyl-N-(8-methyl-8-azabicyclo(3.2.1)oct-3-yl)-1H-indazole-3-carboxamide
1,2,3,4,4a,5,6,11,12,12a-Decahydro-8-methoxy-12a-methyl-1-chrysenol
2-(3-Carboxyamido-3-(trimethylammonio)propyl)histidine
Hexylphosphonic acid (R)-2-methyl-3-phenylpropyl ester
Hexylphosphonic acid (S)-2-methyl-3-phenylpropyl ester
(R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone
4,8-Dihydroxy-2-(1-hydroxyheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one
17alpha-Ethinyl-19-nortestosterone
D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents
Diphthinate
An amino acid zwitterion that is the conjugate base of cationic diphthine, formed via deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3.
2-[4-amino-4-oxo-3-(trimethylammonio)butyl]-L-histidine
[(2S,3S,4R,5R)-5-[6-(dimethylamino)-6,7-dihydro-3H-purin-9-ium-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]azanium
[1-amino-4-[5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl]-1-oxobutan-2-yl]-trimethylazanium
[3-carboxy-2-[(4E,6E)-nona-4,6-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(2E,5E)-nona-2,5-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(5E,7E)-nona-5,7-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(3E,6E)-nona-3,6-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(4E,7E)-nona-4,7-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(3E,5E)-nona-3,5-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(3E,7E)-nona-3,7-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(2E,7E)-nona-2,7-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(2E,6E)-nona-2,6-dienoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(2E,4E)-nona-2,4-dienoyl]oxypropyl]-trimethylazanium
4-(2-Naphthalenylmethyl)-1-piperazinecarboxylic acid ethyl ester
(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
(10R,13S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
rel-(+)-(10R)-cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide
A cembrane diterpenoid isolated from the leaves of Croton gratissimus.
rel-(+)-(10R)-cembra-1Z,3Z,7E,11Z,15-pentaen-20,10-olide
A cembrane diterpenoid isolated from the leaves of Croton gratissimus.
Triptobenzene D
An abietane diterpenoid with formula C20H26O2, originally isolated from Tripterygium wilfordii.
2-[[3-[(2-Hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
(6R,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
(6S,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
(6S,7S,8R)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
(6S,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
(6S,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
(6R,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
(6R,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
(6R,7S,8R)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
3-Methoxy-5,10-seco-5,19-cycloandrosta-1(10),2,4-trien-17-one
2,3,4,5-tetranor-15-oxoprostaglandin F2alpha
A prostanoid that is prostaglandin F2alpha which is lacking two methylenes in the carboxyalkyl chain and in which the hydroxy group at position 15 has been oxidised to the corresponding ketone.
2-[3-carboxylato-3-(trimethylammonio)propyl]-L-histidine
A L-histidine derivative that is L-histidine substituted at poisition 2 (on the imidazole ring) by a 3-carboxylato-3-(trimethylammonio)propyl group.
(8R,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
(2E,4R)-4-hydroxy-4-{(1R,2S,4S)-4-hydroxy-2-[(1E,6S)-6-hydroxyhept-1-en-1-yl]cyclopentyl}but-2-enoic acid
(2S)-3-{2-[(3S)-4-amino-4-oxo-3-(trimethylazaniumyl)butyl]-1H-imidazol-4-yl}-2-azaniumylpropanoate
(E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid
(2R,3S,4R,7S)-2-heptyl-3,4-dihydroxy-3,7-dimethyl-4,7-dihydro-2H-furo[3,4-b]pyran-5-one
[(1S)-1-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)propyl]-trimethylazanium
2alpha-[(S)-1-Hydroxyheptyl]-4beta,8alpha-dihydroxy-3,4,7,8-tetrahydro-2H-1-benzopyran-5(6H)-one
5,6,7,14,15,16-Hexahydro-6,15-methanobenzo(A)naphtho(2,3-F)cyclodecene
(2S,3S)-4-Benzyloxy-2-methoxyethoxymethoxy-3-methylbutanol
4,4-Hexamethylene-2-para-tolylperhydropyrrolo(3,4-C)pyrrole-1,3-dione
3,3,4-Trimethoxy-8,8,9,9-tetramethylbicyclo(5.2.0)nonane-2,6-dione
2,2,3-Trimethoxy-6-(1,1,2-trimethyl-2-propenyl)cycloheptane-1,5-dione
5-Methyl-4,4-tetramethylene-2-para-tolylperhydropyrrolo(3,4-C)pyrrole-1,3-dione
[(1S,9S,10S,11R,12S,17S)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
[1-Carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)propyl]-trimethylazanium
(2Z)-1-[(2S,3R)-[2,3-bipiperidin]-1-yl]-3-phenylprop-2-en-1-one
3,4-Didehydroretinoic acid
D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI
3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17abeta-ol
3-Methoxy-5,19-cyclo-5,10-secoandrosta-1(10),2,4-trien-17-one
isoaigialone B
A gamma-lactone that is 3,4,5,7-tetrahydro-2H-furo[3,4-b]pyran substituted by heptyl, methyl, hydroxy, hydroxy, oxo and methyl groups at positions 2R, 3S, 3S, 4R, 5 and 7R, respectively. It is isolated from the endophytic fungus Phaeoacremonium sp. and exhibits antifungal activities.
all-trans-3,4-Didehydroretinoic acid
A retinoid obtained by 3,4-desaturation of beta-ionone ring of all-trans-retinoic acid
all-trans-4-oxoretinal
A retinoid that is all-trans-retinal carrying an oxo substituent at position 4 on the cyclohexenyl ring.
methyl (5s,8r)-5-hydroxy-5-(hydroxymethyl)-8-[(2s)-1-hydroxypropan-2-yl]-4,4a,6,7,8,8a-hexahydro-3h-naphthalene-2-carboxylate
methyl 2-[(1s,2s,4ar,5r,7s,8r,8as)-1,5,7-trihydroxy-4a,8-dimethyl-octahydro-1h-naphthalen-2-yl]prop-2-enoate
(1s,8z,13r,17r)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-3(7),4,8,15-tetraen-14-one
2-[(1r,9r,12r,19r)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-12-yl]ethanol
(9e)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-3(7),4,9,15-tetraen-14-one
(4as)-6-hydroxy-7-isopropyl-1,1,4a-trimethyl-3,4-dihydro-2h-phenanthren-9-one
(1s,9e,13r,17r)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-3(7),4,9,15-tetraen-14-one
2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthrene-1,4-dione
(4bs)-4-hydroxy-2-isopropyl-4b,8,8-trimethyl-6,7-dihydro-5h-phenanthren-3-one
6-hydroxy-7-isopropyl-1,1,4a-trimethyl-3,4-dihydro-2h-phenanthren-9-one
(1r,2s,5r,7s,8r,17r)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹³,¹⁷]octadeca-11,13-dien-15-one
(4bs,8as)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthrene-1,4-dione
(1s,4as)-1,4a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
(4ar,11br)-4,4,7,11b-tetramethyl-1h,2h,3h,5h,6h-phenanthro[3,2-b]furan-4a-ol
(4as,10as)-7-hydroxy-8-isopropyl-1,1,4a-trimethyl-10,10a-dihydro-9h-phenanthren-4-one
(4as,10ar)-7-hydroxy-8-isopropyl-1,1,4a-trimethyl-10,10a-dihydro-9h-phenanthren-2-one
(1s,2s,5s,6r,7r,10r)-10-methyl-5-[(2z)-6-methylhepta-2,5-dien-2-yl]-8-oxotricyclo[5.2.1.0²,⁶]dec-3-ene-2-carbaldehyde
6-hydroxy-8-isopropyl-1,1,4a-trimethyl-10,10a-dihydro-9h-phenanthren-2-one
(1s,2s,5r,6s,7r,10s)-10-methyl-5-[(2z)-6-methylhepta-2,5-dien-2-yl]-8-oxotricyclo[5.2.1.0²,⁶]dec-3-ene-2-carbaldehyde
2-{3-ethyl-1h,2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl}ethanol
(4r,15s)-15-ethyl-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9,11-tetraen-4-ol
methyl (1s,5r,6s)-4-methyl-5-(3-methylbut-2-en-1-yl)-6-phenylcyclohex-3-ene-1-carboxylate
(4as,10ar)-8-ethyl-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
8,11,13,15-abietatetraen-19-oicacid
{"Ingredient_id": "HBIN013515","Ingredient_name": "8,11,13,15-abietatetraen-19-oicacid","Alias": "NA","Ingredient_formula": "C20H26O2","Ingredient_Smile": "CC(=C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "5","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
bisaborosaol c1
{"Ingredient_id": "HBIN018587","Ingredient_name": "bisaborosaol c1","Alias": "NA","Ingredient_formula": "C16H26O5","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT14481","TCMID_id": "2420","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
bisaborosaol c2
{"Ingredient_id": "HBIN018588","Ingredient_name": "bisaborosaol c2","Alias": "NA","Ingredient_formula": "C16H26O5","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT14482","TCMID_id": "2421","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
