Exact Mass: 282.1943326
Exact Mass Matches: 282.1943326
Found 500 metabolites which its exact mass value is equals to given mass value 282.1943326,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Artemisinin
D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides D000890 - Anti-Infective Agents (+)-artemisinin is a sesquiterpene lactone obtained from sweet wormwood, Artemisia annua, which is used as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial and a plant metabolite. It is a sesquiterpene lactone and an organic peroxide. Artemisinin has been used in trials studying the treatment of Schizophrenia, Malaria, Falciparum, and Plasmodium Falciparum. Artemisinin is a natural product found in Microliabum polymnioides, Artemisia tenuisecta, and other organisms with data available. A sesquiterpene lactone obtained from sweet wormwood, Artemisia annua, which is used as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria. P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials > P01BE - Artemisinin and derivatives, plain C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Origin: Plant; SubCategory_DNP: Sesquiterpenoids CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 9 INTERNAL_ID 9; CONFIDENCE Reference Standard (Level 1) relative retention time with respect to 9-anthracene Carboxylic Acid is 1.152 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.156 [Raw Data] CB176_Artemisinin_pos_30eV_isCID-10eV_rep000004.txt [Raw Data] CB176_Artemisinin_pos_20eV_isCID-10eV_rep000004.txt [Raw Data] CB176_Artemisinin_pos_10eV_isCID-10eV_rep000004.txt [Raw Data] CB176_Artemisinin_pos_40eV_isCID-10eV_rep000004.txt [Raw Data] CB176_Artemisinin_pos_50eV_isCID-10eV_rep000004.txt Artemisinin (Qinghaosu), a sesquiterpene lactone, is an anti-malarial agent isolated from the aerial parts of Artemisia annua L. plants[1]. Artemisinin inhibits AKT signaling pathway by decreasing pAKT in a dose-dependent manner. Artemisinin reduces cancer cell proliferation, migration, invasion, tumorigenesis and metastasis and has neuroprotective effects[2]. Artemisinin (Qinghaosu), a sesquiterpene lactone, is an anti-malarial agent isolated from the aerial parts of Artemisia annua L. plants[1]. Artemisinin inhibits AKT signaling pathway by decreasing pAKT in a dose-dependent manner. Artemisinin reduces cancer cell proliferation, migration, invasion, tumorigenesis and metastasis and has neuroprotective effects[2]. Artemisinin (Qinghaosu), a sesquiterpene lactone, is an anti-malarial agent isolated from the aerial parts of Artemisia annua L. plants[1]. Artemisinin inhibits AKT signaling pathway by decreasing pAKT in a dose-dependent manner. Artemisinin reduces cancer cell proliferation, migration, invasion, tumorigenesis and metastasis and has neuroprotective effects[2].
Miltirone
Constituent of roots of Salvia miltiorrhiza (Chinese sage)and is) also present in leaves of rosemary (Rosmarinus officinalis). Antioxidant. Miltirone is found in herbs and spices, rosemary, and common sage. Miltirone is found in common sage. Miltirone is a constituent of roots of Salvia miltiorrhiza (Chinese sage). Also present in leaves of rosemary (Rosmarinus officinalis). Antioxidant Miltirone is an abietane diterpenoid. Miltirone is a natural product found in Salvia, Salvia miltiorrhiza, and other organisms with data available. Miltirone is a natural compound present in the root of Salvia miltiorrhiza. Miltirone is a central benzodiazepine receptor partial agonist, with an IC50 of 0.3 μM[1]. Miltirone is a natural compound present in the root of Salvia miltiorrhiza. Miltirone is a central benzodiazepine receptor partial agonist, with an IC50 of 0.3 μM[1]. Miltirone is a natural compound present in the root of Salvia miltiorrhiza. Miltirone is a central benzodiazepine receptor partial agonist, with an IC50 of 0.3 μM[1].
Vitamin A2 aldehyde
Vitamin A2 aldehyde is found in fishes. Vitamin A2 aldehyde is a constituent fish of liver oils D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids Constituent fish of liver oils. Vitamin A2 aldehyde is found in fishes.
(-)-Quebrachamine
(-)-Quebrachamine is an alkaloid from Aspidosperma quebracho-blanco (quebracho
Hymenoxon
6-Oxabicyclo[3.1.0]hexane-2-undecanoic acid methyl ester
Dihydrophaseic acid
Dihydrophaseic acid is an apo carotenoid sesquiterpenoid that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on opposite sides of the 6-membered ring. It has a role as a metabolite. It is a 6-hydroxy monocarboxylic acid, a cyclic ether, a tertiary alcohol, a secondary alcohol, an apo carotenoid sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It is functionally related to a phaseic acid. Dihydrophaseic acid is a natural product found in Breynia rostrata, Sophora alopecuroides, and other organisms with data available. Dihydrophaseic acid (DPA), also known as 4-dihydrophaseic acid, belongs to the class of organic compounds known as abscisic acid and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety. Dihydrophaseic acid is found in coconut. Dihydrophaseic acid is isolated from French beans. An apo carotenoid sesquiterpenoid that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on opposite sides of the 6-membered ring. Isolated from French beans. Dihydrophaseic acid is found in many foods, some of which are sunflower, corn, pulses, and coconut.
Malonoben
D000970 - Antineoplastic Agents > D020032 - Tyrphostins Malonoben is an Agricultural acaricide, now supersede Agricultural acaricide, now superseded
Milnacipran hydrochloride
D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D000068760 - Serotonin and Noradrenaline Reuptake Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent D002491 - Central Nervous System Agents > D000700 - Analgesics D049990 - Membrane Transport Modulators D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents
Octyl gallate
Octyl gallate is a gallate ester obtained by condensation of the carboxy group of gallic acid with the hydroxy group of octanol. It has a role as a food antioxidant, a plant metabolite and a hypoglycemic agent. Octyl gallate is an antioxidant used in margarineOctyl gallate has been shown to exhibit anti-viral function (A7906). A gallate ester obtained by condensation of the carboxy group of gallic acid with the hydroxy group of octanol. D000074385 - Food Ingredients > D005503 - Food Additives > D005520 - Food Preservatives Octyl gallate is an antioxidant used in margarin Antioxidant used in margarine. Octyl gallate (Progallin O) is widely used as a food additive, with antimicrobial and antioxidant activity[1][2]. Octyl gallate (Progallin O) shows selective and sensitive fluorescent property[2]. Octyl gallate shows a marked antiviral effect against HSV-1, vesicular stomatitis virus (VSV) and poliovirus[3]. Octyl gallate (Progallin O) is widely used as a food additive, with antimicrobial and antioxidant activity[1][2]. Octyl gallate (Progallin O) shows selective and sensitive fluorescent property[2]. Octyl gallate shows a marked antiviral effect against HSV-1, vesicular stomatitis virus (VSV) and poliovirus[3].
2-hydroxydesipramine
2-hydroxydesipramine is a metabolite of desipramine. Desipramine (also known as desmethylimipramine) is a tricyclic antidepressant (TCA). It inhibits the reuptake of norepinephrine and to a lesser extent serotonin. It is used to treat depression, but not considered a first line treatment since the introduction of SSRI antidepressants. Desipramine is an active metabolite of imipramine. It is sold under the brand names Norpramin and Pertofane. Along with other tricyclics, desipramine has found use in treating neuropathic pain. (Wikipedia) D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents
Hexaethylene glycol
Hexaethylene glycol belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3). COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
(-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol
(-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol is found in beverages. (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol is a constituent of the rhizomes of Curcuma xanthorrhiza (Java turmeric). Constituent of the rhizomes of Curcuma xanthorrhiza (Java turmeric). (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol is found in herbs and spices, beverages, and root vegetables.
Oxyhumulinic acid
Oxyhumulinic acid is a secondary product present in beer derived from Humulone. Therefore, it is found in alcoholic beverages.
Oxyhumulinic acid is found in alcoholic beverages. Secondary produced present in beer derived from Humulone
Juvocimene 1
Juvocimene 1 is a member of the class of compounds known as aromatic monoterpenoids. Aromatic monoterpenoids are monoterpenoids containing at least one aromatic ring. Juvocimene 1 is practically insoluble (in water) and an extremely weak basic compound (based on its pKa). Juvocimene 1 can be found in herbs and spices and sweet basils (Ocimum basilicum) and is a potential biomarker for the consumption of these food products. Constituent of the oil of Ocimum basilicum (sweet basil). Juvocimene 1 is found in sweet basil and herbs and spices.
Lactapiperanol C
Lactapiperanol A is found in mushrooms. Lactapiperanol A is a constituent of Lactarius piperatus. Constituent of Lactarius piperatus. Lactapiperanol C is found in mushrooms.
Artabsinolide D
Constituent of Artemisia absinthium (wormwood). Artabsinolide D is found in alcoholic beverages and herbs and spices. Artabsinolide C is found in alcoholic beverages. Artabsinolide C is a constituent of Artemisia absinthium (wormwood)
Anguidol
Anguidol is produced by Fusarium roseum, Fusarium equiseti and Fusarium sporotrichiella. Mycotoxi Production by Fusarium roseum, Fusarium equiseti and Fusarium sporotrichiella. Mycotoxin D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins
(+)-Aspidospermidine
(+)-Aspidospermidine is an alkaloid from Aspidosperma quebracho-blanco (quebracho
Bisbynin
Bisbynin is found in cereals and cereal products. Bisbynin is isolated from seeds of Oryza sativa (rice). Isolated from seeds of Oryza sativa (rice). Bisbynin is found in cereals and cereal products.
Cynaratriol
Constituent of Cynara cardunculus (cardoon) and Cynara scolymus (globe artichoke). Cynaratriol is found in many foods, some of which are cardoon, globe artichoke, green vegetables, and herbs and spices. Cynaratriol is found in cardoon. Cynaratriol is a constituent of Cynara cardunculus (cardoon) and Cynara scolymus (globe artichoke)
Epidihydrophaseic acid
Epidihydrophaseic acid is found in pulses. Epidihydrophaseic acid is isolated from French beans. Isolated from French beans. Epidihydrophaseic acid is found in pulses.
Pisumic acid
Isolated from peas (Pisum sativum) irrigated with (±)-abscisic acid. Pisumic acid is found in common pea. Pisumic acid is isolated from peas (Pisum sativum) irrigated with (±)-abscisic acid.
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid, also known as 3-oxo-8(R)-hydroxy-hexadeca-6E,10Z-dienoate, is considered to be a practically insoluble (in water) and relatively neutral molecule.
(6E,8S,10Z)-8-hydroxy-3-oxohexadecadienoic acid
(6E,8S,10Z)-8-hydroxy-3-oxohexadecadienoic acid, also known as 3-oxo-8(S)-hydroxy-hexadeca-6E,10Z-dienoate, is considered to be a practically insoluble (in water) and relatively neutral molecule.
(+)-Arteannuin
1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0⁴,¹³.0⁸,¹³]hexadecan-10-one belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on 1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0⁴,¹³.0⁸,¹³]hexadecan-10-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (+)-arteannuin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+)-Arteannuin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. Chemical Structure of Artemisinin: Artemisinin, also known as Qinghaosu, has a unique chemical structure that contributes to its biological activity. It is a sesquiterpene lactone with a peroxide bridge, which is rare in natural products. The molecular formula of artemisinin is C15H22O2. The structure consists of the following components: - **Sesquiterpene Framework**: Artemisinin is built on a 15-carbon sesquiterpene framework, which is a type of terpene compound. This framework includes three isoprene units (5 carbon atoms each) and one methyl group. - **Lactone Ring**: The sesquiterpene framework contains a lactone ring, which is a cyclic ester. In artemisinin, the lactone ring is formed between the carbon at position 1 and the oxygen at position 12, creating a five-membered ring. - **Peroxide Bridge**: The most distinctive feature of artemisinin is the presence of a peroxide bridge between carbon atoms 3 and 4. This peroxide group is essential for the molecule's antimalarial activity. - **Methyl and Methylene Groups**: The structure also includes methyl and methylene groups, with a methyl group at carbon atom 5 and a methylene group (CH2) at carbon atom 10. Biological Functions of Artemisinin: Artemisinin exhibits several important biological functions, particularly in the context of malaria treatment: - **Antimalarial Activity**: Artemisinin is highly effective against the malaria parasite, Plasmodium species. The peroxide bridge is critical for this activity. When the parasite's hemoglobin digestates, which are rich in iron, interact with the peroxide bridge, a reactive oxygen species (ROS) is generated. This ROS damages the parasite's membrane, leading to its destruction. - **Rapid Action**: Artemisinin has a rapid onset of action, clearing malaria parasites from the bloodstream within a short time. This rapid action is particularly useful in treating severe malaria. - **Resistance Mitigation**: Artemisinin combination therapies (ACTs) are used to mitigate the development of resistance to antimalarial drugs. By combining artemisinin with other longer-acting antimalarials, the treatment is more effective and helps to prevent resistance. - **Low Toxicity**: Artemisinin has relatively low toxicity to humans, making it a safe treatment option. However, as with any medication, it can have side effects, although these are generally mild and transient. The unique chemical structure of artemisinin and its potent biological functions have made it a vital tool in global efforts to control and eliminate malaria.
Androsta-1,4,6-triene-3,17-dione
Fumagillol
Fumagillol is a direct precursor of fumagillin. Fumagillin, as an antimicrobial agent, is a potent and selective inhibitor of angiogenesis[1].
Melonin
Melonin is a member of the class of compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Melonin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Melonin can be found in muskmelon, which makes melonin a potential biomarker for the consumption of this food product.
Azuleno(5,6-c)furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-3,4,8-trihydroxy-6,6,8-trimethyl-
[3S-(3R*,3aS*,4R*,7S*,10E,11aS*)]-3a,4,5,6,7,8,9,11a-octahydro-7-hydroperoxy-4-hydroxy-3,10-dimethyl-6-methylene-Cyclodeca[b]furan-2(3H)-one
Decipienin H
(3S,5S)-trans-3,5-dihydroxy-1,7-diphenyl-1-heptene
4-ethyl-1-hydroxy-4,8,8,10,10-pentamethyl-7,9-dioxo-2,3-dioxabicyclo[4.4.0]decene-5
1-(2,8-Dihydroxy-1,2,6-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-yl)-3-hydroxypropane-1-one
[1S-[1alpha(E),5beta,6beta]]-5-hydroxy-3-(hydroxymethyl)-6-(1-methylethyl)-2-oxo-3-cyclohexen-1-yl ester
4-[Tetrahydro-5-(1-hydroxy-1-methylethyl)-2-methyl-2-furanyl]-1-cyclohexene-1-carboxylic acid methyl ester
(2R*,3R*,4aR*,5R*,6R*,8aR*)-octahydro-5,6-dihydroxy-2,4a,5-trimethyl-2H-spiro[furan-3,1-naphthalen]-5(4H)-one|crotinsulactone
4-[[2-(1-Hydroxy-1-methylethyl)-5-methyltetrahydrofuran]-5-yl]-1-cyclohexene-1-carboxylic acid methyl ester
5-(5-hydroxy-4,8-dimethyl-3,7-nonadienyl)-4-hydroxy-5-methyldihydrofuran-2-one|mutisifuranone A
Ac-(all-E)-1,7,9,15-Heptadecatetraene-11,13-diyn-6-ol|all-trans-6-Acetoxyheptadeca-1,7,9,15-tetraen-11,13-diin
(5E)-2-ethylimino-5-(1H-indol-3-ylmethylidene)-1,3-dimethylimidazolidin-4-one
2-acetyl-2,3,4,9-tetrahydrospirocyclohexane-1,1-(1H)pyrido<3,4-b>indole|2-acetyl-2,3,4,9-tetrahydrospirocyclohexane-1,1-(1H)pyrido[3,4-b]indole|acetylkomavine
2,6,10-Trimethyl-3,5-dioxy-7,10-epoxydodeca-1,11-dien-5-ol
Me ester-8-Hydroxy-9-oxo-2-bisabolen-15-oic acid|Methyl 4-(2-hydroxy-1,5-dimethyl-3-oxohexyl)-1-cyclohexene-1-carboxylate
(2S*,3S*,4S*)-2-(dodec-7-enyl)-3-hydroxy-4-methyl-butanolide
8-hydroxymethyl-6-methoxy-4,11,11-trimethylbicyclo[7.2.0]undeca-4,7-diene-1,2-diol|fuscoatrol A
Me ester-(E,E,E)-3,9,11,17-Octatetraene-5,7-diynoic acid
3alpha-hydroxyilicic acid methyl ester|methyl-3alpha,4alpha-dihydroxyeudesm-11(13)-en-5alpha,7alphaH-12-oate
4-[(1R*,3R*,3aS*,4S*,6aR*)-3-ethoxy-3,3a,4,5,6,6a-hexahydro-6a-methyl-4-(propan-2-yl)-1H-cyclopenta[c]furan-1-yl]butan-2-one|asperpenoid
(1R,2R,3E,5R)-5-hydroxy-5-methyl-9-oxo-2-(propan-2-yl)cyclodec-3-en-1-yl acetate|(5E)-8beta-acetoxy-4alpha-hydroxy-7betaH-germacr-5-en-10-one
(6E,9E)-11-ethoxy-3,7,11-trimethyl-1,6,9-dodecatriene-3,5-diol
(5E,9E)-11-ethoxy-3,7,11-trimethyl-1,5,9-dodecatriene-3,7-diol
(2E,6S,7S,10R)-juvenile hormone III bisepoxide|JHB3|juvenile hormone III bisepoxide|methyl (2E,6E)-6,7;10,11-bisepoxy-3,7,11-trimethyl-2-dodecenoate
Me ether-(()-3-Hydroxyestra-1,3,5(10),9(11)-tetraen-17-one|Me ether-8alpha-(()-3-Hydroxyestra-1,3,5(10),9(11)-tetraen-17-one
3beta-((E)-dodec-1-enyl)-4beta-hydroxy-5beta-methyldihydrofuran-2-one
(2R, 3R, 4S)-2-dodec-omega-enyl-3-hydroxy-4-methylbutanolide|(3R,4R,5S)-3-(11-Dodecenyl)dihydro-4-hydroxy-5-methyl-2(3H)-furanone
9alpha-isopropenyl-6,7alpha-dimethyl-8-oxa-ergoline|Paspaclavin|Paspaclavine
4-Formylathrixianon|4-Formylathrixianone|4-formylathrixinone
Bisaborosaol E1/E2|Methyl-7,10-Dihydroxy-2,11-bisaboladien-15-oic
Me ether-3-Hydroxyestra-1,3,5(10),7-tetraen-17-one
8-hydroxy-5-(2-hydroxy-ethyl)-1,4a-dimethyl-6-methylene-decahydronaphthalene-1-carboxylic acid|SAD|scoparic acid D
Gelcohol
Fumagillol is a direct precursor of fumagillin. Fumagillin, as an antimicrobial agent, is a potent and selective inhibitor of angiogenesis[1].
(4S,4S)-3,4-Dihydroxy-2-(4-hydroxy-2-decenyl)-2-cyclohexen-1-one
Me ester-(5alpha,6alpha,8alpha,9beta,10beta)-5,6-Epoxy-8-hydroxy-11-drimanoic acid
Me ester-3-Hydroxy-9-oxo-1-bisabolen-15-oic acid|Methyl 1-hydroxy-4-(1(S),5-dimethyl-3-oxohexyl)-2-cyclohexene-1-carboxylate|Methyl 1-hydroxy-4-<1(S),5-dimethyl-3-oxohexyl>-2-cyclohexene-1-carboxylate
(2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
Miltiron
Miltirone is a natural compound present in the root of Salvia miltiorrhiza. Miltirone is a central benzodiazepine receptor partial agonist, with an IC50 of 0.3 μM[1]. Miltirone is a natural compound present in the root of Salvia miltiorrhiza. Miltirone is a central benzodiazepine receptor partial agonist, with an IC50 of 0.3 μM[1]. Miltirone is a natural compound present in the root of Salvia miltiorrhiza. Miltirone is a central benzodiazepine receptor partial agonist, with an IC50 of 0.3 μM[1].
C16H26O4_1-Oxaspiro[2.5]octan-6-ol, 5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)oxiranyl]-, (3R,4S,5S,6R)
(2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
HEXAETHYLENE GLYCOL
MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; IIRDTKBZINWQAW-UHFFFAOYSA-N_STSL_0212_Hexaethylene glycol_0125fmol_190326_S2_LC02MS02_031; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I.
(2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one [IIN-based on: CCMSLIB00000846680]
(2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one [IIN-based: Match]
hexaethyleneglycol
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 13
(2E,4E,6Z)-7-(7,7-Dimethyl-4,5,6,7-tetrahydro-1H-inden-2-yl)-3-methyl-octa-2,4,6-trienal
Lactapiperanol C
Juvenile hormone III skipped bisepoxide
A juvenile hormone that is methyl farnesoate in which the 2,3 and 10,11-double bonds have been epoxidised. Found in the stink bug, Plautia stali.
6-ethyl-6-(2-methoxyethoxy)-2,5,7,10-tetraoxa-6-silaundecane
2-[cyclopentylmethyl(ethyl)amino]quinoline-3-carbaldehyde
trans,trans-4-(4-Methylphenyl)-4-vinylbicyclohexyl
5-Methylpyridine-2-boronic acid N-phenyldiethanolamine ester
6-methylpyridine-2-boronic acid n-phenyldiethanolamine ester
trans-1-Ethoxy-2,3-difluoro-4-(4-propyl-cyclohexyl)-benzene
1-[2-(METHOXYMETHOXY)ETHYL]-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLE
(1R,2R)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide hydrochloride
Tert-butyl 2-(aminomethyl)-4,5-dimethoxyphenylcarbamate
1-tert-Butyl 4-ethyl 4-cyanopiperidine-1,4-dicarboxylate
Methyl(z)-oct-2-enoate-3-boronic acidpinacol ester
tert-butyl 3,5-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
Vedaprofen
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D000893 - Anti-Inflammatory Agents
tert-butyl 4-(2-oxocyclohexyl)piperazine-1-carboxylate
BIS-TRIS PROPANE
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
tert-Butyl 4-(2,2,2-trifluoro-1-aminoethyl)piperidin-1-carboxylate
tert-Butyl[4-(dimethoxymethyl)phenoxy]dimethylsilane
1-(2,2-DIMETHOXYETHYL)-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLE
1,3-Propanediol, 2,2-bis(hydroxymethyl)-, allyl ether
4-Methylpyridine-2-boronic acid N-phenyldiethanolamine ester
tert-butyl 4-[4-(hydroxymethyl)triazol-1-yl]piperidine-1-carboxyl ate
1,4,6-androstatrien-3,17-dione
An androstanoid that is androsta-1,4,6-triene substituted by oxo groups at positions 3 and 17. D004791 - Enzyme Inhibitors
2-(5-((TERT-BUTYLDIMETHYLSILYLOXY)METHYL)PYRAZIN-2-YL)PROPAN-2-OL
tert-butyl 2,9-diazaspiro[6.6]tridecane-2-carboxylate
Mepivacaine 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
1-Chloro-2-fluoro-4-(trans-4-pentylcyclohexyl)benzene
(1S,3aR,7aR)-1-((S)-1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyloctahydro-4H-inden-4-one
7H-Pyrrolo[2,3-d]pyriMidine-7-propanol,4-aMino-5-(4-Methylphenyl)-
tert-butyl 3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
4-tert-butylphenol,formaldehyde,2-methyloxirane,oxirane
2,8-Diazaspiro[4.5]decane-8-carboxylic acid, 2-methyl-1-oxo-, 1,1-dimethylethyl ester
3,9-Diazaspiro[5.5]undecane-3-carboxylic acid, 8,10-dioxo-, 1,1-dimethylethyl ester
1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-5-yl]propan-2-ol
4-acetamidobenzoic acid,1-(dimethylamino)propan-2-ol
N-Isopropyl-N-methyl-5-methoxytryptamine hydrochloride
N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine,hydrochloride
Emepronium
G - Genito urinary system and sex hormones > G04 - Urologicals > G04B - Urologicals > G04BD - Drugs for urinary frequency and incontinence D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D000089162 - Genitourinary Agents > D064804 - Urological Agents
(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one
8-Hydroxy-2-(1-hydroxyheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one
12-Hydroxy-1-oxo-20-norabieta-5(10),6,8,11,13-pentaene
A tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana.
4-(3-Methyl-2-butenyl)-5-phenethylbenzene-1,3-diol
methyl (2E)-5-[(2S,3S)-3-{2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl}-3-methyloxiran-2-yl]-3-methylpent-2-enoate
Fumagillol
Fumagillol is a direct precursor of fumagillin. Fumagillin, as an antimicrobial agent, is a potent and selective inhibitor of angiogenesis[1].
2-(2,3-dimethylanilino)-N-(2,3-dimethylphenyl)acetamide
N-(2,6-dimethylphenyl)-N(2)-(3,5-dimethylphenyl)glycinamide
(4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
N-cycloheptyl-2-(cyclohexylamino)-2-sulfanylideneacetamide
3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
N-(1,7-dimethyl-3-pyrazolo[3,4-b]quinolinyl)butanamide
N-(3,4-dihydro-2H-pyrrol-5-yl)-2-(2-naphthalenylamino)acetohydrazide
3-Amino-7-(diethylamino)-2-methylphenoxazin-5-ium
C17H20N3O+ (282.16062900000003)
(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile
3-ethyl-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzoxazol-3-ium
methyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
(2R,3R)-2-ethyl-4-[2-[1-(2-ethylcyclopropyl)propan-2-yl]cyclopropyl]-3-hydroxybutanoic acid
(2Z)-7-Methyl-1-trimethylsilyl-3-[(trimethylsilyl)methyl]-2,6-octadiene
1-(Trimethylsilyl)-4-oxodecahydronaphthalene-1-carboxylic acid methyl ester
3-Dehydroretinal
D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
2-Hydroxydesipramine
D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents
(-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol
juvenile hormone III bisepoxide
A juvenile hormone that is methyl farnesoate in which the 6,7 and 10,11-double bonds have been epoxidised.
2-isopropyl-8,8-dimethyl-6,7-dihydro-5h-phenanthrene-1,4-dione
methyl (3e,9e,11e)-octadeca-3,9,11,17-tetraen-5,7-diynoate
methyl (5s)-5-[(2s,5s)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]cyclohex-1-ene-1-carboxylate
3a-methoxy-6,6,9a-trimethyl-1h,3h,5ah,7h,8h,9h-naphtho[1,2-c]furan-1,9b-diol
2-(ethylimino)-5-(1h-indol-3-ylmethylidene)-1,3-dimethylimidazolidin-4-one
methyl (4r)-4-[(2r,5s)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]cyclohex-1-ene-1-carboxylate
methyl 4-(2,5-dihydroxy-6-methylhept-6-en-2-yl)cyclohex-1-ene-1-carboxylate
3-isopropyl-5,5-dimethyl-7,8-dihydro-6h-anthracene-1,2-dione
(1r,4ar,5r,8s,8ar)-8-hydroxy-5-(2-hydroxyethyl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid
methyl 6-[(1s,2r)-3-oxo-2-pentylcyclopentyl]hexanoate
6-[2-(2,6-dimethyl-1,2-dihydronaphthalen-1-yl)ethyl]-5,6-dihydropyran-2-one
2-ethyl-2-hydroxy-3,5-dimethyl-6-(4-methylhept-2-en-2-yl)oxan-4-one
[4-(2-hydroxy-6-methylhept-5-en-2-yl)cyclohexyl]methyl acetate
4-(3-methylbut-2-en-1-yl)-5-(2-phenylethyl)benzene-1,3-diol
7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]dodec-8(12)-ene-3,11-diol
[(1r,2r,4s,4ar,8ar)-4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid
(3e,12bs)-3-ethylidene-9-methoxy-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizine
6-(2-hydroxy-4-methylcyclohex-3-en-1-yl)-2,2-dimethyloxan-3-yl acetate
2-(methoxymethyl)-5,5,8a-trimethyl-3-oxo-hexahydro-1h-naphthalene-1-carboxylic acid
(7z,9s,12r)-9,12-dihydroxyhexadec-7-en-10-ynoic acid
(4as,11bs)-4,4,7,11b-tetramethyl-1h,2h,3h,4ah,5h,6h-phenanthro[3,2-b]furan
1-[(1s,2s,4as,6s,8r,8ar)-2,8-dihydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
1-[(1r,2r,4ar,6s,8as)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4ah-naphthalen-1-yl]-3-hydroxypropan-1-one
methyl 4-(3-hydroxy-6-methyl-4-oxoheptan-2-yl)cyclohex-1-ene-1-carboxylate
(1s,3s,9r,10r)-8-(hydroxymethyl)-10-methoxy-2,5,5-trimethyl-11-oxatricyclo[7.2.1.0²,⁷]dodec-7-en-3-ol
3,7,11-trimethyl-3-hydroxy-6,10-dodecadien-1-ylacetate
{"Ingredient_id": "HBIN007756","Ingredient_name": "3,7,11-trimethyl-3-hydroxy-6,10-dodecadien-1-ylacetate","Alias": "NA","Ingredient_formula": "C17H30O3","Ingredient_Smile": "CC(=CCCC(=CCCC(C)(CCOC(=O)C)O)C)C","Ingredient_weight": "282.4 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "41625","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "5366047","DrugBank_id": "NA"}
4-prenyldihgdropinosylvin
{"Ingredient_id": "HBIN010827","Ingredient_name": "4-prenyldihgdropinosylvin","Alias": "NA","Ingredient_formula": "C19H22O2","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "17817","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
5α-hydroxy-4-epi-ilicicacid methyl ester
{"Ingredient_id": "HBIN011423","Ingredient_name": "5\u03b1-hydroxy-4-epi-ilicicacid methyl ester","Alias": "NA","Ingredient_formula": "C16H26O4","Ingredient_Smile": "CC12CCCC(C1(CC(CC2)C(=C)C(=O)OC)O)(C)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10071","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
7α-hydroxypinguisenol-12-methyl ester
{"Ingredient_id": "HBIN013043","Ingredient_name": "7\u03b1-hydroxypinguisenol-12-methyl ester","Alias": "NA","Ingredient_formula": "C16H26O4","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10649","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
7β-hydroxypinguisenol-12-methyl ester
{"Ingredient_id": "HBIN013114","Ingredient_name": "7\u03b2-hydroxypinguisenol-12-methyl ester","Alias": "NA","Ingredient_formula": "C16H26O4","Ingredient_Smile": "CC1CC2C=CC(C(C2C(C1)O)(C)C(=O)CCO)(C)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10650","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
bisaborosaol b1
{"Ingredient_id": "HBIN018585","Ingredient_name": "bisaborosaol b1","Alias": "NA","Ingredient_formula": "C16H26O4","Ingredient_Smile": "CC1(CCC(O1)C(C)(C)O)C2CCC(=CC2)C(=O)OC","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT14479","TCMID_id": "2418","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
bisaborosaol b2
{"Ingredient_id": "HBIN018586","Ingredient_name": "bisaborosaol b2","Alias": "NA","Ingredient_formula": "C16H26O4","Ingredient_Smile": "CC1(CCC(O1)C(C)(C)O)C2CCC(=CC2)C(=O)OC","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT14480","TCMID_id": "2419","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
bisaborosaol f
{"Ingredient_id": "HBIN018590","Ingredient_name": "bisaborosaol f","Alias": "NA","Ingredient_formula": "C16H26O4","Ingredient_Smile": "CC(C)C1=NC2=C(CC3=C(CC2)C=CC(=C3)NC(=O)NN4CCN(CC4)C)C(=C1C=CC(CC(CC(=O)O)O)O)C5=CC=C(C=C5)F","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT14484","TCMID_id": "2423","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}