Exact Mass: 298.1174838
Exact Mass Matches: 298.1174838
Found 500 metabolites which its exact mass value is equals to given mass value 298.1174838,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Picein
Picein is a glycoside. Picein is a natural product found in Salix candida, Halocarpus biformis, and other organisms with data available. Picein, isolated from Picrorhiza kurroa, is a naturally occurring antioxidant[1]. Picein, isolated from Picrorhiza kurroa, is a naturally occurring antioxidant[1].
Enterolactone
Enterolactone (CAS: 78473-71-9) is a mammalian lignan that has a similar biphenolic structure to lignans from plants. Lignans are compounds with estrogenic properties and are probably the most important source of phytoestrogens in western diets. Mammalian lignans are formed from precursors that are contained mainly in vegetables, whole grain products, and berries, via the action of intestinal microflora. Enterolactone is produced in the colon by the action of bacteria on secoisolariciresinol, matairesinol, and its glycosides. Secoisolariciresinol is converted to enterodiol which is subsequently converted to enterolactone as it passes through the colon. Matairesinol is converted directly to enterolactone. Enterolactone has been shown to possess weakly estrogenic and antiestrogenic activities, and it has been suggested that the high production of this antiestrogenic mammalian lignans in the gut may serve to protect against breast cancer in women and prostate cancer in men; however epidemiological evidence to date is conflicting (PMID: 16168401, 12270221, 11216511, 12107024). Enterolactone is a biomarker for the consumption of soybeans and other soy products. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens
Antibiotic PS 5
D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D013845 - Thienamycins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams
Astra 1397
C17H18N2OS (298.11397780000004)
A - Alimentary tract and metabolism > A03 - Drugs for functional gastrointestinal disorders > A03A - Drugs for functional gastrointestinal disorders > A03AC - Synthetic antispasmodics, amides with tertiary amines
7-Methylguanosine
7-methylguanosine is an endogenous methylated nucleoside found in human fluids; methylated purine bases are present in higher amounts in tumor-bearing patients compared to healthy controls.DNA hypermethylation is a common finding in malignant cells and has been explored as a therapeutic target for hypomethylating agents. When chemical bonds to DNA, the DNA becomes damaged and proper and complete replication cannot occur to make the normal intended cell. A DNA adduct is an abnormal piece of DNA covalently-bonded to a cancer-causing chemical. This has shown to be the start of a cancerous cell, or carcinogenesis. DNA adducts in scientific experiments are used as bio-markers and as such are themselves measured to reflect quantitatively, for comparison, the amount of cancer in the subject. 7-Methylguanosine is a substrate for purine-nucleoside phosphorylase and Eukaryotic translation initiation factor 4E. (PMID: 3506820, 17044778, 17264127, 16799933) [HMDB] 7-methylguanosine is an endogenous methylated nucleoside found in human fluids; methylated purine bases are present in higher amounts in tumor-bearing patients compared to healthy controls.DNA hypermethylation is a common finding in malignant cells and has been explored as a therapeutic target for hypomethylating agents. When chemical bonds to DNA, the DNA becomes damaged and proper and complete replication cannot occur to make the normal intended cell. A DNA adduct is an abnormal piece of DNA covalently-bonded to a cancer-causing chemical. This has shown to be the start of a cancerous cell, or carcinogenesis. DNA adducts in scientific experiments are used as bio-markers and as such are themselves measured to reflect quantitatively, for comparison, the amount of cancer in the subject. 7-Methylguanosine is a substrate for purine-nucleoside phosphorylase and Eukaryotic translation initiation factor 4E. (PMID:3506820, 17044778, 17264127, 16799933).
Amlexanox
Amlexanox is an antiallergic drug, clinically effective for atopic diseases, especially allergic asthma and rhinitis. Amlexanox as a topical paste is a well tolerated treatment of recurrent aphthous ulcers. Recurrent aphthous ulcer (RAU) is the most prevalent oral mucosal disease in humans, estimated to affect between 5\\% and 50\\% of the general population. A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist R - Respiratory system > R03 - Drugs for obstructive airway diseases D018926 - Anti-Allergic Agents
(+)-Ligballinol
(+)-ligballinol is a member of the class of compounds known as furanoid lignans. Furanoid lignans are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units (+)-ligballinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (+)-ligballinol can be found in pulses, which makes (+)-ligballinol a potential biomarker for the consumption of this food product. (+)-Ligballinol is found in pulses. (+)-Ligballinol is a stress metabolite of cell cultures of Vigna angularis (azuki bean
1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-2-propen-1-one
1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-2-propen-1-one is found in herbs and spices. 1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-2-propen-1-one is isolated from Myrica gale (bog myrtle). Isolated from Myrica gale (bog myrtle). 1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-2-propen-1-one is found in herbs and spices.
7-Hydroxy-5-methoxy-6,8-dimethylflavanone
7-Hydroxy-5-methoxy-6,8-dimethylflavanone is found in fruits. 7-Hydroxy-5-methoxy-6,8-dimethylflavanone is a constituent of Eugenia javanica (Java apple)
8-Deoxy-11-hydroxy-13-chlorogrosheimin
8-Deoxy-11-hydroxy-13-chlorogrosheimin is found in green vegetables. 8-Deoxy-11-hydroxy-13-chlorogrosheimin is a constituent of Cynara scolymus (artichoke). Constituent of Cynara scolymus (artichoke). 8-Deoxy-11-hydroxy-13-chlorogrosheimin is found in green vegetables.
5,7-Dimethoxy-6-methylflavanone
5,7-Dimethoxy-6-methylflavanone is found in tea. 5,7-Dimethoxy-6-methylflavanone is a constituent of Leptospermum scoparium (red tea). Constituent of Leptospermum scoparium (red tea). 5,7-Dimethoxy-6-methylflavanone is found in tea.
7C-aglycone
7C-aglycone is one of the two major aglycone urinary water-soluble metabolites of Phylloquinone (Vitamin K1) and menaquinones (vitamin K2), usually excreted as glucuronide conjugates; their structure suggests that they are formed by an oxidative degradation of the phytyl side chain involving enzymes of omega- and beta-oxidation. Newborn infants as a group, are known to have precariously low vitamin K stores and are routinely given vitamin K prophylaxis at birth. (PMIDs 7306367, 4833371, 15722567) [HMDB] 7C-aglycone is one of the two major aglycone urinary water-soluble metabolites of Phylloquinone (Vitamin K1) and menaquinones (vitamin K2), usually excreted as glucuronide conjugates; their structure suggests that they are formed by an oxidative degradation of the phytyl side chain involving enzymes of omega- and beta-oxidation. Newborn infants as a group, are known to have precariously low vitamin K stores and are routinely given vitamin K prophylaxis at birth. (PMIDs 7306367, 4833371, 15722567).
2-Phenylethanol glucuronide
2-Phenylethanol glucuronide is a natural human metabolite of 2-phenylethanol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. [HMDB] 2-Phenylethanol glucuronide is a natural human metabolite of 2-phenylethanol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.
N-Desmethyl Olanzapine
C16H18N4S (298.12521080000005)
4-N-desmethylolanzapine is a metabolite of olanzapine. Olanzapine (trade name Zyprexa or in combination with fluoxetine Symbyax) is an atypical antipsychotic, approved by the FDA for the treatment of schizophrenia and bipolar disorder. Olanzapine is structurally similar to clozapine, but is classified as a thienobenzodiazepine. The olanzapine formulations are manufactured and marketed by the pharmaceutical company Eli Lilly and Company; the drug went generic in 2011. Sales of Zyprexa in 2008 were $2.2B in the US alone, and $4.7B in total. (Wikipedia)
LysoPA(8:0/0:0)
LysoPA(8:0/0:0) is a lysophosphatidic acid. It is a glycerophospholipid in which a phosphate moiety occupies a glycerol substitution site. Lysophosphatidic acids can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) or C-2 (sn-2) position. Fatty acids containing 16 and 18 carbons are the most common. LysoPA(8:0/0:0), in particular, consists of one chain of caprylic acid at the C-1 position. Lysophosphatidic acid is the simplest possible glycerophospholipid. It is the biosynthetic precursor of phosphatidic acid. Although it is present at very low levels only in animal tissues, it is extremely important biologically, influencing many biochemical processes.
4-Ethylphenol glucuronide
4-Ethylphenol glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-fructose, and L rhamnose. 4-Ethylphenol glucuronide is a uremic toxin (PMID: 30087103).
(E)-3-(2,3-Dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
2-[6-(4-Chlorophenoxy)hexyl]oxirane-2-carboxylic acid
1H-Pyrrole-2,5-dione, 1-[7-(dimethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]-
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes
8-Aminoguanosine
Bilin
Corrole
(5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Chakanoside I
Chakanoside i is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Chakanoside i is soluble (in water) and a very weakly acidic compound (based on its pKa). Chakanoside i can be found in tea, which makes chakanoside i a potential biomarker for the consumption of this food product.
Infectocaryone
[3R-(3alph,3aalpha,7alpha,7aalpha)]-7-Dimethyl-3,7a-bis(acetyloxy)hexahydro-3a 1,4-isobenzofurandione
[3R-(3alph,3aalpha,7beta,7aalpha)]-7-Dimethyl-3,7a-bis(acetyloxy)hexahydro-3a 1,4-isobenzofurandione
[3S-(3alpha,3abeta,7beta,7abeta)]-7-Dimethyl-3,7a-bis(acetyloxy)hexahydro-3a 1,4-isobenzofurandione
[3S-(3alpha,3abeta,7alpha,7abeta)]-7-dimethyl-3,7a-bis(acetyloxy)hexahydro-3a 1,4-Isobenzofurandione
Hofmeisterin II
A natural product found in Eupatorium cannabinum subspecies asiaticum.
2,4-Dihydroxy-6-methoxy-3,5-dimethylchalcone
A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2 and 4, a methoxy group at position 6 and methyl groups at positions 3 and 5. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2.
2-(1-Methyl-1H-pyrrol-2-yl)-3-(3,4,5-trimethoxyphenyl)acrylonitrile
(5-amino-3-triazolo[1,5-a]quinazolinyl)-(4-morpholinyl)methanone
3-phenyl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
1-(2,4-dihydroxy-6-[(1E)-2-(4-hydroxyphenyl)ethenyl]-phenyl)-2-methyl-1-propanone|1-{2,4-dihydroxy-6-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl}-2-methyl-1-propanone
2-(Methylamino)-3-oxo-3H-phenoxazine-8-carboxylic acid ethyl ester
(7S,8S)-2,4-dihydroxy-7,3-epoxy-8,4-oxyneolign-7-ene|4-[(2S,3S)-3-Methyl-7-((E)-1-propenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,3-benzenediol
(+-)-1,1-Binaphthyl-carbonsaeure-8|(+-)-Binaphthyl-(1.1)-carbonsaeure-(8)|1,1-Binaphthyl-8-carbonsaeure|<1,1>Binaphthyl-8-carbonsaeure|Binaphthyl-(1.1)-carbonsaeure-(8)|[1,1]Binaphthyl-carbonsaeure-(8)|[1,1]binaphthyl-carboxylic acid-(8)
1-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
5-(erythro-1,2-dihydroxypropyl)-2-(4-hydroxyphenyl)-3-methylbenzofuran
(2-Acetyl-phenyl)-beta-D-glucopyranosid|(2-acetyl-phenyl)-beta-D-glucopyranoside|2-beta-D-glucopyranosyloxyacetophenone|2-glucopyranosyloxyacetophenone|acetophenone-2-O-beta-D-glucopyranoside|o-Acetylphenyl-beta-D-glucopyranosid
O1-((S)-1Phenyl-aethyl)-beta-D-glucopyranuronsaeure|O1-((S)-1phenyl-ethyl)-beta-D-glucopyranuronic acid
2-C-methyl-D-erythritol 3-O-beta-D-glucopyranoside|2-C-Methyl-D-erythritol 3-O-??-D-glucopyranoside
2,6-dimethylphenol glucuronide|O1-(2,6-dimethyl-phenyl)-beta-D-glucopyranuronic acid|O1-(2,6-Dimethyl-phenyl)-beta-D-glucopyranuronsaeure
amentotaxin WB|rel-(3R,3aS,10bR)-3a,4,6,10b-tetrahydro-5-hydroxy-3,6,6-trimethyl-2H-benzo[5,6]indeno[1,2-b]furan-2,7(3G)-dione
2,6-Dimethoxy-1-phenazinecarboxylic acid methyl ester
2-C-methyl-D-erythritol 4-O-beta-D-fructofuranoside|2-C-Methyl-D-erythritol 4-O-??-D-fructofuranoside
2,2,4-trimethyl-6-(1-oxo-3-phenylprop-2-enyl)cyclohexane-1,3,5-trione|5-hydroxydesmosdumotin C|champanone B
2-trans-Cinnamoyl-3-hydroxy-5-methoxy-6,6-dimethyl-cyclohexa-2,4-dienon|2-trans-cinnamoyl-3-hydroxy-5-methoxy-6,6-dimethyl-cyclohexa-2,4-dienone|4-Hydroxy-6-methoxy-1.1-dimethyl-3-trans-cinnamoyl-cyclohexadien-(3.5)-on-(2)|ceroptene
(2R,2aR,4aS,5R,8R,8aS,8bS,9S)-octahydro-2,2a-dihydroxy-9-(2-hydroxy-1-methylethyl)-8b-methyl-5,6-methano-1,7dioxacyclopent[cd]azulen-6(2H)-one|dendronobilin C
(6R)-5beta-(6,7-dihydroxyethyl)-4-(5-hydroxymethyl-furan-2-yl-methylene)-2beta-ethoxy-dihydrofuran-3-one|pollenfuran B
(2R)-hydroxy-norneomajucin|11-nor-(2R)-hydroxyneomajucin
3alpha-hydroxy-5beta-(4-hydroxytigloyloxy)-7-hydroxycarvotanacetone
2-Isobutyl-5-(1H-indole-3-yl)oxazole-4-carboxylic acid methyl ester
methyl 1-(propionic acid)-beta-carboline-3-carboxylate
(E)-9-(3,4-dimethylpent-2-enyloxy)-7H-furo[3,2-g]chromen-7-one
1,1,7-Trimethyl-3-methoxy-6,9-dihydroxy-1,2-dihydrophenanthrene-2-one
O1-(2,4-dimethyl-phenyl)-beta-D-glucopyranuronic acid|O1-(2,4-Dimethyl-phenyl)-beta-D-glucopyranuronsaeure
O1-(3,5-dimethyl-phenyl)-beta-D-glucopyranuronic acid|O1-(3,5-Dimethyl-phenyl)-beta-D-glucopyranuronsaeure
(2R:3S)-2.3-Dihydroxy-2-(4-methoxy-benzyl)-bernsteinsaeure-dimethylester|(2R:3S)-2.3-dihydroxy-2-(4-methoxy-benzyl)-succinic acid dimethyl ester|4-O-methyl-piscidic acid dimethyl ester
(2aR,10aS)-3t,4,10t-Trihydroxy-2a,3c,8c-trimethyl-(2ar)-hexahydro-4c,7ac-methano-cyclopent[b]oxeto[2,3-c]oxocin-6-on|(2aR,10aS)-3t,4,10t-trihydroxy-2a,3c,8c-trimethyl-(2ar)-hexahydro-4c,7ac-methano-cyclopent[b]oxeto[2,3-c]oxocin-6-one
Tetra-Me ether-1,5-Di-Me ether-1,2,5,7-Tetrahydroxyphenanthrene
2-C-methyl-D-erythritol 3-O-beta-D-fructofuranoside|2-C-Methyl-D-erythritol 3-O-??-D-fructofuranoside
2-C-methyl-D-erythritol 1-O-beta-D-glucopyranoside|2-C-Methyl-D-erythritol 1-O-??-D-glucopyranoside
2,9-Dimethoxy-1-phenazinecarboxylic acid methyl ester
2-C-methyl-D-erythritol 1-O-beta-D-fructofuranoside|2-C-Methyl-D-erythritol 1-O-??-D-fructofuranoside
7,9,10-trihydroxy-4-oxobisabol-2,11-dien-13-oic acid
O1-(2,3-dimethyl-phenyl)-beta-D-glucopyranuronic acid|O1-(2,3-Dimethyl-phenyl)-beta-D-glucopyranuronsaeure
O1-(3,4-dimethyl-phenyl)-beta-D-glucopyranuronic acid|O1-(3,4-Dimethyl-phenyl)-beta-D-glucopyranuronsaeure
3-deoxy-10alpha(14)-epoxy-11alpha,13-dihydroxy-11,13-dihydroamphoricarpolide
2,5-dimethylphenol glucuronide|O1-(2,5-dimethyl-phenyl)-beta-D-glucopyranuronic acid|O1-(2,5-Dimethyl-phenyl)-beta-D-glucopyranuronsaeure
2-C-methyl-D-erythritol 4-O-beta-D-glucopyranoside|2-C-Methyl-D-erythritol 4-O-??-D-glucopyranoside
3-(3,4,5-Trimethoxyphenyl)-3-methoxy-1-propanol acetate
2,4-Dihydroxy-3,7:4,8-diepoxylign-7-ene
Phenethyl ferulate
Phenylethyl 3-methylcaffeate is a natural product found in Hansenia forbesii, Hansenia weberbaueriana, and Propolis with data available. Phenethyl ferulate is a major constituent ofQianghuo, shows inhibitory activity against cyclooxygenase (COX) and 5-lipoxygenase (5-LOX) with IC50 values of 4.35 μM and 5.75 μM, respectively[1]. Phenethyl ferulate is a major constituent ofQianghuo, shows inhibitory activity against cyclooxygenase (COX) and 5-lipoxygenase (5-LOX) with IC50 values of 4.35 μM and 5.75 μM, respectively[1]. Phenethyl ferulate is a major constituent ofQianghuo, shows inhibitory activity against cyclooxygenase (COX) and 5-lipoxygenase (5-LOX) with IC50 values of 4.35 μM and 5.75 μM, respectively[1].
N-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}(3-methoxyphenyl)carboxamide
relative retention time with respect to 9-anthracene Carboxylic Acid is 0.393 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.395
3-hydroxy-4-(2,6,7-trihydroxy-6-methylheptan-2-yl)benzoic acid
C15H22O6_(2E)-3-[(3aS,4S,5R,7aS)-7a-Hydroxy-5-isopropyl-3-oxooctahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)acrylic acid
C15H22O6_(3beta,4alpha,8alpha)-12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol
C15H22O6_Methyl 2-(1,3,5-trihydroxy-4a-methyl-8-oxodecahydro-2-naphthalenyl)acrylate
7-Methylguanosine
A positively charged methylguanosine in which a single methyl substituent is located at position 7.
amlexanox
A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist R - Respiratory system > R03 - Drugs for obstructive airway diseases D018926 - Anti-Allergic Agents
Enterolactone
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens CONFIDENCE standard compound; INTERNAL_ID 483; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3951; ORIGINAL_PRECURSOR_SCAN_NO 3949 CONFIDENCE standard compound; INTERNAL_ID 483; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3959; ORIGINAL_PRECURSOR_SCAN_NO 3958 CONFIDENCE standard compound; INTERNAL_ID 483; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3921; ORIGINAL_PRECURSOR_SCAN_NO 3919 CONFIDENCE standard compound; INTERNAL_ID 483; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3952; ORIGINAL_PRECURSOR_SCAN_NO 3950 CONFIDENCE standard compound; INTERNAL_ID 483; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3939; ORIGINAL_PRECURSOR_SCAN_NO 3935 CONFIDENCE standard compound; INTERNAL_ID 483; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3939; ORIGINAL_PRECURSOR_SCAN_NO 3937 Annotation level-1
[2-[(E)-3,4-dihydroxypent-1-enyl]-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate
methyl 2-(1,3,5-trihydroxy-4a-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoate
T-2 Tetraol
D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins CONFIDENCE isolated standard
T-2 Tetraol
D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins
methyl 2-(1,3,5-trihydroxy-4a-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoate_major
[2-[(E)-3,4-dihydroxypent-1-enyl]-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate_major
2-Furanpropanoic acid, tetrahydro-4-(1-naphthalenylmethyl)-5-oxo-
Idebenone Metabolite (Benzenehexanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-)
T2 Tetrol
D009676 - Noxae > D011042 - Poisons > D014255 - Trichothecenes D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins
3,7,8,15-Scirpenetetrol
8-Deoxy-11-hydroxy-13-chlorogrosheimin
2-tert-Butoxycarbonylamino-4,5,6,7-tetrahydro-benzothiazole-4-carboxylic acid
5-(1,2-DIHYDROXY-2-(PYRIDIN-4-YL)ETHYL)-2,3-DIHYDRO-1H-INDEN-1-ONE O-METHYL OXIME
Ivachtin
A - Alimentary tract and metabolism > A05 - Bile and liver therapy > A05B - Liver therapy, lipotropics > A05BA - Liver therapy D002491 - Central Nervous System Agents > D000427 - Alcohol Deterrents
tert-Butyl 4-(2-chloropyrimidin-4-yl)piperazine-1-carboxylate
C13H19ClN4O2 (298.11964639999997)
tert-Butyl 4-(4-chloropyrimidin-2-yl)piperazine-1-carboxylate
C13H19ClN4O2 (298.11964639999997)
1-Boc-4-(6-Chloropyridazin-3-yl)piperazine
C13H19ClN4O2 (298.11964639999997)
1,2-BINAPHTHALEN]-4-YLBORONIC ACID
C20H15BO2 (298.11650399999996)
4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoic acid
4-TRIFLUOROMETHYL-TRANS-BETA-STYRYLBORONIC ACID PINACOL ESTER
1-butyl-2,3-dimethylimidazol-3-ium,hexafluorophosphate
octane-1,8-diylbis(chlorodimethylsilane)
C12H28Cl2Si2 (298.11065080000003)
3-(4-CHLOROPHENYL)-1-(4-ISOBUTYLPHENYL)PROP-2-EN-1-ONE
E-2-(3-Trifluoromethylphenyl)vinylboronic acid pinacol ester
2,5-DIOXOPYRROLIDIN-1-YL 2,6-DIMETHYLQUINOLINE-4-CARBOXYLATE
s-n-(-)-p-tolylsulfinyltryptamine 97
C17H18N2OS (298.11397780000004)
2-(3-Chloro-5-(methoxymethoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
C14H20BClO4 (298.11431000000005)
3-(2-(Pyrrolidin-1-yl)ethylcarbamoyl)phenylboronic acid, HCl
3-(3,4-dichlorophenyl)-3,9-diazaspiro[5.5]undecane
3-(2,3-dichlorophenyl)-3,9-diazaspiro[5.5]undecane
TERT-BUTYL 2-(3-OXOISOINDOLIN-4-YL)-1H-PYRROLE-1-CARBOXYLATE
[3-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methanol
[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methanol
(4-((2-(PYRROLIDIN-1-YL)ETHYL)CARBAMOYL)PHENYL)BORONIC ACID HYDROCHLORIDE
3-(4-METHYLPIPERAZIN-1-YL)-4-(METHYLSULFONYL)BENZOIC ACID
[4-(6-FORMYLPYRIDIN-2-YL)PHENYL]CARBAMIC ACID TERT-BUTYL ESTER
3-[(3-nitrophenyl)methyl]-1,6,7,8-tetrahydroquinoline-2,5-dione
4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
METHYL 3,4-DIFLUORO-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOATE
piprozolin
C78276 - Agent Affecting Digestive System or Metabolism > C66913 - Cholagogues or Choleretic Agents A - Alimentary tract and metabolism > A05 - Bile and liver therapy > A05A - Bile therapy
Trastuzumab
D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D045283 - Natriuretic Agents > D004232 - Diuretics D004791 - Enzyme Inhibitors
tert-butyl 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
N-(5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDIN-2-YL)ACETAMIDE HYDROCHLORIDE
2-[(4-Chlorophenyl)(1-methyl-4-piperidinylidene)methyl]pyridine
(Z)-2-(2-tert-Butoxycarbonylaminothiazol-4-yl)-2-pentenoic acid
tert-butyl 4-(3-chloropyrazin-2-yl)piperazine-1-carboxylate
C13H19ClN4O2 (298.11964639999997)
tert-Butyl 4-(6-chloropyrimidin-4-yl)piperazine-1-carboxylate
C13H19ClN4O2 (298.11964639999997)
2-[1,4]Diazepan-1-yl-5-propyl-benzenesulfonic acid
N-(4-ethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
3-(Boc-amino)-3-(4-fluorophenyl)-N-hydroxypropanamide
2-AMINO-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRIDINE-3,6-DICARBOXYLICACID3,6-DIETHYLESTER
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate
C13H19ClN4O2 (298.11964639999997)
N-(5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDIN-3-YL)METHANESULFONAMIDE
C12H19BN2O4S (298.11585240000005)
6-tert-butoxycarbonyl-4,5,7,8-tetrahydrothiazolo[4,5-d]azepine-2- carboxylic acid
(10-Phenylanthracen-9-yl)boronic acid
C20H15BO2 (298.11650399999996)
Benzo[1,3]dioxole-5-carboxylic acid Methyl-piperidin-4-yl-aMide hydrochloride
2-(4-ethylpiperazin-1-ylsulfonyl)phenylboronic acid
C12H19BN2O4S (298.11585240000005)
2-trifluoromethyl-trans-beta-styrylboronic acid pinacol ester
1-(4-Fluorophenyl)-5-methyl-2-phenylhexane-1,4-dione
Boronic acid, B-[4-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl]-
C12H19BN2O4S (298.11585240000005)
B-[1,1-Binaphthalen]-4-ylboronic acid
C20H15BO2 (298.11650399999996)
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-naphthoic acid
C17H19BO4 (298.13763240000003)
Benzenepropanoic acid, b-hydroxy-b-phenyl-, 2-acetylhydrazide
Methyl 3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Pamiparib
C16H15FN4O (298.12298319999996)
L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01X - Other antineoplastic agents > L01XK - Poly (adp-ribose) polymerase (parp) inhibitors C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C62554 - Poly (ADP-Ribose) Polymerase Inhibitor D000970 - Antineoplastic Agents > D000067856 - Poly(ADP-ribose) Polymerase Inhibitors D004791 - Enzyme Inhibitors C471 - Enzyme Inhibitor
6,11-Dihydro-11-ethyl-6-methyl-9-nitro-5H-pyrido[2,3-B][1,5]benzodiazepin-5-one
Ethyl 8-hydroxy-alpha-(2-propynylamino)-5-quinolinepropanoate
(E)-4-methyl-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hex-4-enoic acid
(E)-3-(2,3-Dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
2-(6-(4-Chlorophenoxy)hexyl)oxirane-2-carboxylic acid
Isopropyl 2-amino-5-[(diethylamino)carbonyl]-4-methylthiophene-3-carboxylate
N-(2-furanylmethyl)-5-(3-methoxyphenyl)-3-isoxazolecarboxamide
2-[[2-(2-methylphenoxy)ethylthio]methyl]-1H-benzimidazole
C17H18N2OS (298.11397780000004)
N-(4-acetylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide
(2S)-2-[6-(4-chlorophenoxy)hexyl]-2-oxiranecarboxylic acid
3-Chloro-9-ethyl-6,7,8,9,10,11-hexahydro-7,11-methanocycloocta[B]quinolin-12-amine
Cyclohexylmethyl 2-formylphenyl hydrogen phosphate
2-(2-Hydroxy-4-methoxyphenyl)-5-(3-hydroxypropyl)benzofuran
A member of the class of benzofurans that is 1-benzofuran substituted by a 2-hydroxy-4-methoxyphenyl group at position 2 and a 3-hydroxypropyl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea.
5-(3-Hydroxypropyl)-2-(2-methoxy-4-hydroxyphenyl)benzofuran
A member of the class of benzofurans that is 1-benzofuran substituted by a 3-hydroxypropyl group at position 5 and a 4-hydroxy-2-methoxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea.
4-(alpha-L-Rhamnopyranosyloxy)benzoic acid methyl ester
N-propanoyl-gamma-L-glutamyl-L-orornithine-delta-lactam
(2S,4R)-4-(hydroxymethyl)-6-(4-nitroanilino)cyclohexane-1,2,3-triol
(5E)-2-[(E)-pyrrol-2-ylidenemethyl]-5-[[(5E)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]methylidene]pyrrole
(2S)-5-hydroxy-7-methoxy-6,8-dimethylflavanone
A monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and methyl groups at positions 6 and 8. It has been isolated from the buds of Cleistocalyx operculatus.
3-[(Pyrazine-2-carbonyl)-hydrazono]-N-pyridin-2-yl-butyramide
1-(1-azepanyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)thio]ethanone
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]thio]acetonitrile
(2E)-N-(3-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
C17H18N2OS (298.11397780000004)
N-[3-(1,3-benzodioxol-5-yl)-2-propen-1-ylidene]-5-methyl-1H-pyrazole-3-carbohydrazide
N-[2-(3-methoxyanilino)-2-oxoethyl]-4-methylbenzamide
1-Phenyl-3-(2-phenyldiazenylpropan-2-yl)thiourea
C16H18N4S (298.12521080000005)
6-(4-Ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
2-[3-(2-Oxo-1-pyrrolidinyl)propyliminomethyl]indene-1,3-dione
1-(3,4-Dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)imino]-1-propanone
(6E)-6-(naphthalen-2-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one
6-(3-Ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
1-(2-Hydroxy-6-methoxyphenyl)-5-phenyl-1,3-pentanedione
1-(2-Hydroxy-5-methoxyphenyl)-5-phenyl-1,3-pentanedione
2-[3-(4-Methoxybenzoyl)phenyl]propionic acid methyl ester
2-[3-(3-Methoxybenzoyl)phenyl]propionic acid methyl ester
8,9-Diphenyltricyclo(5,2,1,0(2,6))deca-4,8-dien-3-one
Dimethylaminopropionylphenothiazine
C17H18N2OS (298.11397780000004)
A - Alimentary tract and metabolism > A03 - Drugs for functional gastrointestinal disorders > A03A - Drugs for functional gastrointestinal disorders > A03AC - Synthetic antispasmodics, amides with tertiary amines
PS-5
D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D013845 - Thienamycins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams
N-Desmethylolanzapine
C16H18N4S (298.12521080000005)
2-methyl-3-[(2E)-5-carboxy-3-methylpent-2-enyl]-1,4-naphthoquinone
A member of the class of naphthoquinones that is 2-methyl-1,4-naphthoquinone which is substituted at position 3 by a (2E)-5-carboxy-3-methylpent-2-en-1-yl group. A urinary metabolite of vitamin K1.
p-Ts-L-Lys-Me
A methyl ketone that is L-lysine with an alpha-amine hydrogen substituted with a 4-methylbenzenesulfonamide (tosyl) group and a methyl group replacing the hydroxy of the carboxylic acid.
(2r)-5-hydroxy-6,8,8-trimethyl-2-phenyl-2,3-dihydro-1-benzopyran-4,7-dione
1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone
{9-methoxy-4,5-dimethylnaphtho[2,3-b]furan-3-yl}methyl acetate
1,6-dimethyl 5,10-dihydrophenazine-1,6-dicarboxylate
4-[(1s,3ar,4s,6ar)-4-(4-hydroxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenol
7-isopropyl-3,3,4-trimethylnaphtho[2,3-b]furan-2,5,6-trione
methyl 2-(n-hydroxyimino)-3-[7-(3-methylbuta-1,3-dien-1-yl)-1h-indol-3-yl]propanoate
(2s)-5-hydroxy-7-methoxy-6,8-dimethyl-2-phenyl-2,3-dihydro-1-benzopyran-4-one
2-(hydroxymethyl)-5-methoxy-7-(3-methyl-2-oxobut-3-en-1-yl)naphthalene-1-carbaldehyde
3,4,6-trihydroxy-6-(4-methyl-5-oxocyclohex-3-en-1-yl)-2-methylideneheptanoic acid
2-hydroxy-4,4,14-trimethyl-12-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadeca-1,3(8),6,9-tetraene-5,13-dione
[(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl benzoate
3-(4-hydroxyphenyl)propyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate
(2s,3r)-5-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-3-ol
n-(6-chloro-7-hydroxy-5,7a-dimethyl-1-oxo-6,7-dihydro-5h-pyrrolizin-3-yl)-3-methylbut-2-enamide
(11r,14r,15s)-2-hydroxy-4,4,14-trimethyl-12-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadeca-1,3(8),6,9-tetraene-5,13-dione
{4,5-dimethoxy-7-methyl-2-oxo-5h,7h,8h-pyrano[3,2-c]pyran-3-yl}methyl acetate
1,2,6,7-tetrahydro-4,8-dimethylphenanthro[3,4-b]furan-1,2,9-triol
{"Ingredient_id": "HBIN000679","Ingredient_name": "1,2,6,7-tetrahydro-4,8-dimethylphenanthro[3,4-b]furan-1,2,9-triol","Alias": "NA","Ingredient_formula": "C18H18O4","Ingredient_Smile": "NA","Ingredient_weight": "298.338","OB_score": "NA","CAS_id": "199597-55-2","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "9602","PubChem_id": "NA","DrugBank_id": "NA"}
2-c-methyl-d-erythritol 1-o-β-d-fructofuranoside
{"Ingredient_id": "HBIN005466","Ingredient_name": "2-c-methyl-d-erythritol 1-o-\u03b2-d-fructofuranoside","Alias": "NA","Ingredient_formula": "C11H22O9","Ingredient_Smile": "CC(COC1(C(C(C(O1)CO)O)O)CO)(C(CO)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "14413","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2-c-methyl-d-erythritol 1-o-β-d-glucopyranoside
{"Ingredient_id": "HBIN005467","Ingredient_name": "2-c-methyl-d-erythritol 1-o-\u03b2-d-glucopyranoside","Alias": "NA","Ingredient_formula": "C11H22O9","Ingredient_Smile": "CC(COC1(C(C(C(O1)CO)O)O)CO)(C(CO)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "14416","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2-c-methyl-d-erythritol 3-o-β-d-fructofuranoside
{"Ingredient_id": "HBIN005468","Ingredient_name": "2-c-methyl-d-erythritol 3-o-\u03b2-d-fructofuranoside","Alias": "NA","Ingredient_formula": "C11H22O9","Ingredient_Smile": "CC(CO)(C(CO)OC1(C(C(C(O1)CO)O)O)CO)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "14414","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2-c-methyl-d-erythritol 3-o-β-d-glucopyranoside
{"Ingredient_id": "HBIN005469","Ingredient_name": "2-c-methyl-d-erythritol 3-o-\u03b2-d-glucopyranoside","Alias": "NA","Ingredient_formula": "C11H22O9","Ingredient_Smile": "CC(CO)(C(CO)OC1(C(C(C(O1)CO)O)O)CO)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "14417","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2-c-methyl-d-erythritol 4-o-β-d-fructofuranoside
{"Ingredient_id": "HBIN005470","Ingredient_name": "2-c-methyl-d-erythritol 4-o-\u03b2-d-fructofuranoside","Alias": "NA","Ingredient_formula": "C11H22O9","Ingredient_Smile": "CC(CO)(C(COC1(C(C(C(O1)CO)O)O)CO)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "14415","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2-c-methyl-d-erythritol 4-o-β-d-glucopyranoside
{"Ingredient_id": "HBIN005471","Ingredient_name": "2-c-methyl-d-erythritol 4-o-\u03b2-d-glucopyranoside","Alias": "NA","Ingredient_formula": "C11H22O9","Ingredient_Smile": "CC(CO)(C(COC1(C(C(C(O1)CO)O)O)CO)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "14418","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
4-[(2s,3r)-3-methyl-7-((e)-1-propenyl)-2,3-di-hydro-1,4-benzodioxin-2-yl]-1,3-benzenediol
{"Ingredient_id": "HBIN009890","Ingredient_name": "4-[(2s,3r)-3-methyl-7-((e)-1-propenyl)-2,3-di-hydro-1,4-benzodioxin-2-yl]-1,3-benzenediol","Alias": "NA","Ingredient_formula": "C18H18O4","Ingredient_Smile": "CC=CC1=CC2=C(C=C1)OC(C(O2)C3=C(C=C(C=C3)O)O)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "14680","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
4-[(2s,3s)-3-methyl-7-((e)-1-propenyl)-2,3-di-hydro-1,4-benzodioxin-2-yl]-1,3-benzenediol
{"Ingredient_id": "HBIN009893","Ingredient_name": "4-[(2s,3s)-3-methyl-7-((e)-1-propenyl)-2,3-di-hydro-1,4-benzodioxin-2-yl]-1,3-benzenediol","Alias": "NA","Ingredient_formula": "C18H18O4","Ingredient_Smile": "CC=CC1=CC2=C(C=C1)OC(C(O2)C3=C(C=C(C=C3)O)O)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "14681","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
4',6'-dihydroxy-3',5'-dimethyl-2'-methoxychal-cone
{"Ingredient_id": "HBIN010073","Ingredient_name": "4',6'-dihydroxy-3',5'-dimethyl-2'-methoxychal-cone","Alias": "NA","Ingredient_formula": "C18H18O4","Ingredient_Smile": "CC1=C(C(=C(C(=C1O)C(=O)C=CC2=CC=CC=C2)OC)C)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "5856","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
bilatriene
{"Ingredient_id": "HBIN018506","Ingredient_name": "bilatriene","Alias": "NA","Ingredient_formula": "C19H14N4","Ingredient_Smile": "C1=CC(=CC2=NC(=CC3=CC=C(N3)C=C4C=CC=N4)C=C2)N=C1","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "2373","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
4-[(2r,3ar,5'r,6ar)-6,6-dimethyl-5-oxo-dihydro-3h-spiro[furo[3,2-b]furan-2,2'-oxolan]-5'-yl]butanoic acid
5-(hept-1-en-1-yl)-6,7-dihydroxy-4-(hydroxymethyl)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-2-one
(1'r,2's,3's,4's,6'r)-1',3',4',6'-tetrahydroxy-2'-(hydroxymethyl)-2',4',6'-trimethyl-1',3'-dihydrospiro[cyclopropane-1,5'-inden]-7'-one
(3as,6s,7s,7ar)-4-[(1e)-hept-1-en-1-yl]-6,7-dihydroxy-5-(hydroxymethyl)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-2-one
4,9,10-trihydroxy-2,8,9-trimethyl-6,13-dioxatetracyclo[8.3.1.0¹,⁵.0⁵,⁸]tetradecan-12-one
2-[5-(3-hydroxypropyl)-1-benzofuran-2-yl]-5-methoxyphenol
7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol
2-(3-hydroxy-2,4,5-trimethylphenoxy)-6-methyloxane-3,4,5-triol
(1s,2r,5r,6s,10r,13r)-5,10,13-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.0¹,⁵]tridecane-9,12-dione
1-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone
(1r,3s,4r,5s)-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexane-1,3,4,5-tetrol
(2e,4s,5s)-4,5-dihydroxy-1-(5-oxooxolan-2-yl)hex-2-en-1-yl (2e)-2-methylbut-2-enoate
10-hydroperoxy-2-isopropyl-5-methyl-11,12-dioxatricyclo[5.3.2.0¹,⁵]dodec-8-ene-8-carboxylic acid
2-(3-hydroxy-5-methoxy-2,4-dimethylphenyl)-5-methyl-1-benzofuran-4-ol
18-hydroxy-2,7,11,13-tetraazapentacyclo[12.3.1.0⁴,¹⁷.0⁷,¹⁶.0¹⁰,¹⁵]octadeca-1(18),2,4(17),13,15-pentaene-6-carboxylic acid
(4s,5r,7e)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl 3-methylbutanoate
(3s,4e,6e)-1-(acetyloxy)tetradeca-4,6-dien-8,10,12-triyn-3-yl acetate
(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl benzoate
(1r,2r,4s,5r,6s,13r)-4,5,13-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.0¹,⁵]tridecane-9,12-dione
7,11-dihydroxy-6,6-bis(hydroxymethyl)-2,7-dimethyl-9-oxatricyclo[6.3.1.0¹,⁵]dodec-4-en-10-one
(4r,4ar,7r,7as,8as)-7-(chloromethyl)-4,8a-dihydroxy-3,5,7a-trimethyl-4h,4ah,7h,8h-indeno[5,6-b]furan-2-one
(1s,3ar,4r,7ar)-1-(acetyloxy)-4,7a-dimethyl-3,7-dioxo-tetrahydro-2-benzofuran-3a-yl acetate
2,7,8-trihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.0¹,¹⁰.0⁶,¹⁰]tetradecan-3-one
2-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
1-{2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenyl}-2-methylpropan-1-one
2-benzoyl-4-(3-methylbut-2-en-1-yl)benzene-1,3,5-triol
4-[(2s,5s)-5-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dihydrofuran-2-yl]benzene-1,2-diol
4,5,13-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.0¹,⁵]tridecane-9,12-dione
methyl (2r,4s)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-hydroxy-4-methoxybutanoate
1',3',4',6'-tetrahydroxy-2'-(hydroxymethyl)-2',4',6'-trimethyl-1',3'-dihydrospiro[cyclopropane-1,5'-inden]-7'-one
(1s,3ar,4s,7ar)-1-(acetyloxy)-4,7a-dimethyl-3,7-dioxo-tetrahydro-2-benzofuran-3a-yl acetate
(2s,3s,4r,5r,6e)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol
4-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-4-hydroxy-2-methoxybutanoic acid
4-hydroxy-6,6,8-trimethyl-2-phenyl-2,3-dihydro-1-benzopyran-5,7-dione
methyl 2-[(6z)-6-[(2e)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-5-oxocyclohex-3-en-1-yl]acetate
2,2,4-trimethyl-6-[(2e)-3-phenylprop-2-enoyl]cyclohexane-1,3,5-trione
1-(acetyloxy)-4,7a-dimethyl-3,7-dioxo-tetrahydro-2-benzofuran-3a-yl acetate
(4r,4ar,7r,7ar,8as)-7-(chloromethyl)-4,8a-dihydroxy-3,5,7a-trimethyl-4h,4ah,7h,8h-indeno[5,6-b]furan-2-one
1-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethanone
4,13-dihydroxy-5,9-dimethyl-11,14,15-trioxatetracyclo[11.2.1.0¹,⁵.0⁸,¹²]hexadecan-10-one
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
4-[(1r,3as,4r,6as)-4-(4-hydroxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenol
(2s)-7-hydroxy-5-methoxy-6,8-dimethyl-2-phenyl-2,3-dihydro-1-benzopyran-4-one
3-[2,4-dihydroxy-6-(2-hydroxypropyl)benzoyloxy]butanoic acid
(2e)-3-phenyl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
(3s,3ar,6ar,8s,9ar,9br)-3-(chloromethyl)-3,8-dihydroxy-6,9-dimethylidene-octahydroazuleno[4,5-b]furan-2-one
3,7,11-trihydroxy-5-(hydroxymethyl)-11-isopropyl-6-methyl-9-oxatricyclo[6.2.1.0²,⁶]undec-4-en-10-one
(1r,4r,5s,12s,13s)-4,13-dihydroxy-5,9-dimethyl-11,14,15-trioxatetracyclo[11.2.1.0¹,⁵.0⁸,¹²]hexadecan-10-one
n-[(5s,6s,7s,7as)-6-chloro-7-hydroxy-5,7a-dimethyl-1-oxo-6,7-dihydro-5h-pyrrolizin-3-yl]-3-methylbut-2-enamide
(2e)-1-(4-hydroxy-3,6-dimethoxy-2-methylphenyl)-3-phenylprop-2-en-1-one
2-(4-hydroxy-5-isopropyl-2-methylphenoxy)oxane-3,4,5-triol
(1'r,2's,3's,4's,6's)-1',3',4',6'-tetrahydroxy-2'-(hydroxymethyl)-2',4',6'-trimethyl-1',3'-dihydrospiro[cyclopropane-1,5'-inden]-7'-one
(6s,10s)-18-hydroxy-2,7,11,13-tetraazapentacyclo[12.3.1.0⁴,¹⁷.0⁷,¹⁶.0¹⁰,¹⁵]octadeca-1(18),2,4(17),13,15-pentaene-6-carboxylic acid
3-[3-(methoxycarbonyl)-9h-pyrido[3,4-b]indol-1-yl]propanoic acid
5-hydroxy-6,8,8-trimethyl-2-phenyl-2,3-dihydro-1-benzopyran-4,7-dione
8,9-dihydroxy-3-methoxy-2,2,6-trimethylanthracen-1-one
4-[5-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dihydrofuran-2-yl]benzene-1,2-diol
7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl 3-methylbutanoate
(2r,3'r,7r,8r,8ar)-5-chloro-7-hydroxy-3'-(hydroxymethyl)-3',8,8a-trimethyl-7,8-dihydro-1h-spiro[naphthalene-2,2'-oxiran]-3-one
5-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-3-ol
(2z)-2-[(2e)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-5-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione
[(3as,4r,10as)-10,10-dihydroxy-2,6-diimino-hexahydro-1h-pyrrolo[1,2-c]purin-4-yl]methyl acetate
C11H18N6O4 (298.13894680000004)