Exact Mass: 310.1594
Exact Mass Matches: 310.1594
Found 500 metabolites which its exact mass value is equals to given mass value 310.1594,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Sinapine
Sugar phosphate, also known as sinapoylcholine or sinapine, belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Sugar phosphate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Sugar phosphate can be found in a number of food items such as common sage, tea leaf willow, broccoli, and sweet bay, which makes sugar phosphate a potential biomarker for the consumption of these food products. Sugar phosphate exists in all living organisms, ranging from bacteria to humans. Sinapine (CAS: 18696-26-9), also known as sinapoylcholine, belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. Sinapine is an extremely weak basic (essentially neutral) compound (based on its pKa). Sinapine has been detected, but not quantified, in garden cress and horseradish. Sinapine is found in brassicas. It is a storage protein isolated from the seeds of Brassica napus (rape). This could make sinapine a potential biomarker for the consumption of these foods. Sinapine is an acylcholine in which the acyl group specified is sinapoyl. It has a role as a photosynthetic electron-transport chain inhibitor, an antioxidant and a plant metabolite. It is functionally related to a trans-sinapic acid. Sinapine is a natural product found in Alliaria petiolata, Isatis quadrialata, and other organisms with data available. IPB_RECORD: 244; CONFIDENCE confident structure Sinapine is an alkaloid isolated from seeds of the cruciferous species. Sinapine exhibits anti-inflammatory, anti-oxidant, anti-tumor, anti-angiogenic and radio-protective effects. Sinapine is also an acetylcholinesterase (AChE) inhibitor and can be used for the research of Alzheimer’s disease, ataxia, myasthenia gravis, and Parkinson’s disease[1][2][3][4]. Sinapine is an alkaloid isolated from seeds of the cruciferous species. Sinapine exhibits anti-inflammatory, anti-oxidant, anti-tumor, anti-angiogenic and radio-protective effects. Sinapine is also an acetylcholinesterase (AChE) inhibitor and can be used for the research of Alzheimer’s disease, ataxia, myasthenia gravis, and Parkinson’s disease[1][2][3][4].
Nafenopin
C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C154291 - Peroxisome Proliferator-Activated Receptor Agonist C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent > C98150 - Fibrate Antilipidemic Agent D009676 - Noxae > D002273 - Carcinogens > D020025 - Peroxisome Proliferators D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents D009676 - Noxae > D000963 - Antimetabolites Same as: D05102
2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol
7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran
N-Desmethylcitalopram
N-Desmethylcitalopram is only found in individuals that have used or taken Citalopram.N-Desmethylcitalopram is a metabolite of Citalopram. N-desmethylcitalopram belongs to the family of Phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
Bifonazole
Bifonazole is only found in individuals that have used or taken this drug. It is an azole antifungal drug. [Wikipedia]Bifonazole works by inhibiting the production of a substance called ergosterol, which is an essential component of fungal cell membranes.It acts to destabilize the fungal cyctochrome p450 51 enzyme (also known as Lanosterol 14-alpha demethylase). This is vital in the cell membrance structure of the fungus. Its inhibition leads to cell lysis. The disruption in production of ergosterol disrupts the cell membrane and causes holes to appear. The cell membranes of fungi are vital for their survival. They keep unwanted substances from entering the cells and stop the contents of the cells from leaking out. As bifonazole causes holes to appear in the cell membranes, essential constituents of the fungal cells can leak out. This kills the fungi. D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use > D01AC - Imidazole and triazole derivatives D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent
3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide
3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide is found in green vegetables. 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide is a constituent of Petasites japonicus (sweet coltsfoot). Constituent of Petasites japonicus (sweet coltsfoot). 3b-Hydroxy-6b,8a-dimethoxy-7(11)-eremophilen-12,8-olide is found in green vegetables.
2,3-Dehydrosalvipisone
2,3-Dehydrosalvipisone is found in alcoholic beverages. 2,3-Dehydrosalvipisone is a constituent of Salvia sclarea (clary sage). Constituent of Salvia sclarea (clary sage). 2,3-Dehydrosalvipisone is found in tea, alcoholic beverages, and herbs and spices.
Valdiate
Constituent of Valeriana officinalis variety sambucifolia. Valdiate is found in tea, fats and oils, and herbs and spices. Valdiate is found in fats and oils. Valdiate is a constituent of Valeriana officinalis var. sambucifolia.
(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one
Delgocitinib
Lersivirine
C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97453 - Non-nucleoside Reverse Transcriptase Inhibitor C254 - Anti-Infective Agent > C281 - Antiviral Agent
8beta-Acetoxy-9(12)-capnellene-8beta,10alpha,14-triol
7,4-Dihydroxy-3-prenylflavan
(S)-2-(4-Hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)chroman-7-ol is a natural product found in Broussonetia papyrifera with data available.
Spiranthol A
Spiranthol A is a natural product found in Spiranthes sinensis and Spiranthes vernalis with data available.
3-Ethyl-1,3-ethano-1,3-propanospiro[1H-indole-2(3H),2-piperidine]-9,10-dione
2beta-acetoxy-Delta9(12)-capnellene-5alpha,8beta,10alpha-triol
Azuleno[5,6-c]furan-3(1H)-one, 8-ethoxy-4,4a,5,6,7,7a,8,9-octahydro-1,4-dihydroxy-6,6,8-trimethyl-
1-Ketoaethiopinone
1-Ketoaethiopinone is a natural product found in Salvia montbretii, Salvia candidissima, and other organisms with data available.
1,2-Dihydro-(Z,Z)-1,14-Diisothiocyanato-1,13-tetradecadiene
2,3-dihydroxy-2-(2-hydroxy-4-methyl-5-methoxyphenyl)propyl tiglate
3alpha-acetoxy-4alpha-hydroxyeudesm-11(13)-en-12-oic acid
2-(4-Hydroxyphenyl)-6-(1,1-dimethylallyl)-3,4-dihydro-2H-1-benzopyran-7-ol
Isobutyric acid 2-hydroxy-2-[2-hydroxy-4-(acetoxymethyl)phenyl]propyl ester
19-hydroxy-7-oxo-18(4->3)abeo-abieta-3,8,11,13-tetraen-18-oic acid
1beta,4alpha-dihydroxy-2alpha,3alpha-epoxy-8beta-methoxy-eudesma-7(11)-en-8alpha,12-olide
1-deoxy-1-<(S)-2-(3-pyridyl)-1-pyrrolidinyl>-beta-D-fructopyranose|1-deoxy-1-[(S)-2-(3-pyridyl)-1-pyrrolidinyl]-beta-D-fructopyranose
2-(1-Ethoxy-2-hydroxy)propyl-4-methoxyphenol-2-methyl-butyrate
2,4-dihydroxy-3-(gamma,gamma-dimethylallyl)dihydrochalcone|eriochalcone B|erioschalcone B
3-(Acetyloxy)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)propyl 2-methylpropanoate #
2-prenyl-3,4-dihydroxy-5-methoxystilbene|3,4-dihydroxy-5-methoxy-2-prenylstilbene|5-Me ether-3,4,5-Trihydroxy-2-prenylstilbene
(1S*,4R*,5S*,8S*)-5-hydroxy-4-[(E)-7-hydroxy-4-methylhept-3-enyl]-4,8-dimethyl-3-oxabicyclo[3.3.0]octan-2,6-dione|gomadalactone C
(-)-14-decarbomethoxy-vincapusine|(-)-16-decarbomethoxyvincapusine
fusarentin 4,5-dimethyl ether|fusarentin 6,7-dimethyl ether|Fusarentin-dimethylether
9-Tigloyl,2-Me ether-p-Mentha-1,3,5-triene-2,5,8,9,10-pentol
(1beta,8beta)-11-(acetyloxy)-1,8-dihydroxyguai-4-en-3-one|(5S,6R,8S,8aS)-5-[1-(acetyloxy)-1-methylethyl]-4,5,6,7,8,8a-hexahydro-6,8a-dihydroxy-3,8-dimethylazulen-2(1H)-one
4beta-Hydroxy-6alpha-acetoxy-11,13-dihydro-5,7alphaH,8,11betaH-eudesman-8,12-olide
1-(1-2-S-Nornicotino)-1-deoxy-beta-D-fructofuranose
10beta-methoxy-1alpha,11beta,13-tetrahydrolactucin
N(a)-demethylaccedine|N-Demethyl-16-epi-accedin|N-demethyl-16-epi-accedine|sarpagane-3,17-diol
1,4-Naphthalenedione,2-(3,7-dimethyl-2,6-octadien-1-yl)-3-hydroxy-
(1E,5E)-8beta-acetoxy-4-alpha-hydroxy-7-betaH-germacra-1(10),5-dien-14-oic acid|(1E,5R,6E,8R,9R)-9-(acetyloxy)-5-hydroxy-5-methyl-8-(propan-2-yl)cyclodeca-1,6-diene-1-carboxylic acid
(4Z,5R)-4-ethylidene-3,4,6,7-tetrahydro-10-methoxy-6-methylidene-2,5-ethanoazocino[4,3-b]indol-5(1H)-ol|15alpha-hydroxy-10-methoxyapparicine
(1beta,4Z,6beta,8alpha)-8-(acetyloxy)-1,10-dihydroxy-6,11-cyclogermacr-4-en-15-al|isovalerianin A|rel-9-(acetyloxy)-6,7-dihydroxy-7,11,11-trimethylbicyclo[8.1.0]undec-2-ene-3-carboxaldehyde
3-(2-Phenyl-2-oxoethyl)-4-(3-methyl-2-butenyl)-5-methoxyphenol
2,2?-oxybis (4-allyl-1-methoxybenzene)|biseugenol B
(8S,9R)-9-Hydroxy-1H-cinchonan-2-on(?)|(8S,9R)-9-hydroxy-1H-cinchonan-2-one(?)
7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
11-peroxy-8-oxo-9,10E-dehydro-10,11-dihydronerolidol acetate
3-ethyl-8-methyl-2,3-dihydro-1h-cyclopenta[a]chrysene
(-)-Wieland-Gumlich aldehyde|(17R)-Wieland-Gumich aldehyde|(17R,19E)-17,18-epoxy-cur-19-en-17-ol|17,18-epoxy-cur-19-en-17-ol|Desacetyl-diabolin|Desacetyldiabolin|Desacetylhenningsamin = Wieland-Gumlich-Aldehyd|Wieland - Gumlich aldehyde|Wieland-Gumich aldehyde|Wieland-Gumlich aldehyde|Wieland-Gumlich-Aldehyd
4,5,6a,7,7a,11a-hexahydro-3,8,8-trimethyl-6a,11a-(epoxymethano)phenanthro(10,1-bc)pyran-9(8H)-one|4,5,6a,7,7a,11a-hexahydro-3,8,8-trimethyl-6a,11a-(epoxymethano)phenanthro<10,1-bc>pyran-9(8H)-one|7,16:7,20-Diepoxy-1,8,11,13-cleistanthatetraen-3-one
(5S)-5-hydroxy-1-(4,5-dihydroxy-3-methoxyphenyl)-decan-3-one|5-hydroxy-[6]-gingerol
4,5-dimethoxy-2,7-cyclolign-7-en-4-ol|pycnanthulignene A
8beta-acetoxy-5alpha-hydroxyhumul-1(10)Z-en-4alpha,14-olide
6alpha,8beta-dimethoxy-10beta-hydroxyeremophilenolide
1beta-acetoxy-11,12-epoxy-6-drimen-8alpha,11alpha-diol|1beta-acetoxy-11,12-epoxy-6-drimene-8alpha,11alpha-diol|1??-Acetoxy-11,12-epoxy-6-drimen-8??,11??-diol
4-(3-hydroxybutanoyl)-2-[(1E,3E)-5-hydroxyhexa-1,3-dien-1-yl]-5-methoxy-2-methylfuran-3(2H)-one|penicilliol B
Sinapine
Acquisition and generation of the data is financially supported by the Max-Planck-Society IPB_RECORD: 2601; CONFIDENCE confident structure Sinapine is an alkaloid isolated from seeds of the cruciferous species. Sinapine exhibits anti-inflammatory, anti-oxidant, anti-tumor, anti-angiogenic and radio-protective effects. Sinapine is also an acetylcholinesterase (AChE) inhibitor and can be used for the research of Alzheimer’s disease, ataxia, myasthenia gravis, and Parkinson’s disease[1][2][3][4]. Sinapine is an alkaloid isolated from seeds of the cruciferous species. Sinapine exhibits anti-inflammatory, anti-oxidant, anti-tumor, anti-angiogenic and radio-protective effects. Sinapine is also an acetylcholinesterase (AChE) inhibitor and can be used for the research of Alzheimer’s disease, ataxia, myasthenia gravis, and Parkinson’s disease[1][2][3][4].
bifonazole
D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use > D01AC - Imidazole and triazole derivatives D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent
Avobenzone
D020011 - Protective Agents > D011837 - Radiation-Protective Agents > D013473 - Sunscreening Agents C1892 - Chemopreventive Agent > C851 - Sunscreen D003879 - Dermatologic Agents D003358 - Cosmetics
(4R)-4-ethenyl-4,10-dimethyl-2-(2-methylprop-1-enyl)-2,3-dihydropyrano[3,2-c]chromen-5-one
(2-hydroxy-3,6-diphenylcyclohexyl) acetate
(2-hydroxy-3,6-diphenylcyclohexyl) acetate
Bifonazol
D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use > D01AC - Imidazole and triazole derivatives D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent CONFIDENCE standard compound; INTERNAL_ID 2510 CONFIDENCE standard compound; INTERNAL_ID 8491
Michepressine
Origin: Plant; SubCategory_DNP: Alkaloids derived from anthranilic acid, Quinoline alkaloids
(4R)-4-ethenyl-4,10-dimethyl-2-(2-methylprop-1-enyl)-2,3-dihydropyrano[3,2-c]chromen-5-one [IIN-based on: CCMSLIB00000846008]
(4R)-4-ethenyl-4,10-dimethyl-2-(2-methylprop-1-enyl)-2,3-dihydropyrano[3,2-c]chromen-5-one [IIN-based: Match]
methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate
3-O-Benzyl-4,5-O-(1-methylethyldiene)-b-D-fructopyranose
2,3-Dehydrosalvipisone
3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide
4,4,5,5-tetramethyl-2-[2-(phenoxymethyl)phenyl]-1,3,2-dioxaborolane
6,6,12,12-tetramethyl-6,12-dihydroindeno[1,2-b]fluorene
(S)-N-((1S,2S)-2-HYDROXY-1,2-DIPHENYLETHYL)PYRROLIDINE-2-CARBOXAMIDE
(R)-2-[3-(3-METHOXYPROPOXY)-4-METHOXYBENZYL]-3-METHYL-BUTYRICACID
1,2-Benzenedicarboperoxoicacid, 1,2-bis(1,1-dimethylethyl) ester
[2-(2,4-dimethoxy-phenyl)-2-hydroxyimino-ethyl]-carbamic acid tert-butyl ester
1-(Trimethylsiloxy)-2-methoxy-4-(1-trimethylsiloxyethenyl)-benzene
[2-(3,4-dimethoxy-phenyl)-2-hydroxyimino-ethyl]-carbamic acid tert-butyl ester
tert-butyl 3-phenyl-3,4-dihydro-2H-quinoxaline-1-carboxylate
2-(3-CHLORO-5-ISOBUTOXYPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE
2-(3-BUTOXY-5-CHLOROPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE
1H-Pyrrolo[2,3-b]pyridine, 4,5-difluoro-1-[tris(1-methylethyl)silyl]-
10-[(1,3-dimethylpyrrolidin-3-yl)methyl]phenothiazine
(R)-Ethyl 2-amino-6-((tert-butoxycarbonyl)amino)hexanoate hydrochloride
4-(Hydroxymethyl)-1,2-O-isopropylidene-3-O-benzyl-a-D-erythro-pentofuranose
6-[bis(tert-butoxycarbonyl)amino]-4-aminopyrimidine
(1S,2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
3-O-Benzyl-4-C-hydroxymethyl-1,2-O-isopropylidene-alpha-D-ribofuranose
[2,4-bis(1,1-dimethylpropyl)phenoxy]acetyl chloride
Trepibutone
A - Alimentary tract and metabolism > A03 - Drugs for functional gastrointestinal disorders > A03A - Drugs for functional gastrointestinal disorders C78272 - Agent Affecting Nervous System > C29698 - Antispasmodic Agent
(2S,4R)-N,N-dibenzyl-4-hydroxypyrrolidine-2-carboxamide
(3-acetylphenyl) 2-[4-(2-methylpropyl)phenyl]acetate
2-(3-(Benzyloxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
4,4,5,5-tetramethyl-2-[3-(phenoxymethyl)phenyl]-1,3,2-dioxaborolane
2-(4-(ISOPROPYLSULFONYL)PHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE
2-(4-Methoxy-4-biphenylyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
(3-BOC-AMINO-PIPERIDIN-1-YL)-FURAN-2-YL-ACETICACID
2,8-Diazaspiro[4.5]decan-1-one, 2-[(4-methoxyphenyl)methyl]-, hydrochloride (1:1)
Delgocitinib
C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C1967 - Tyrosine Kinase Inhibitor
(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one
(4E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
N-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyphenyl)-2-methylpropanamide
1,3,4-Trihydroxy-5-(3-phenoxypropyl)-cyclohexane-1-carboxylic A cid
Trw3-(2-amino-3-hydroxy-propyl)-6-(N-cyclohexyl-hydrazino)octahydro-indol-7-OL
Nafenopin
C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C154291 - Peroxisome Proliferator-Activated Receptor Agonist C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent > C98150 - Fibrate Antilipidemic Agent D009676 - Noxae > D002273 - Carcinogens > D020025 - Peroxisome Proliferators D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents D009676 - Noxae > D000963 - Antimetabolites Same as: D05102
Lersivirine
C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97453 - Non-nucleoside Reverse Transcriptase Inhibitor C254 - Anti-Infective Agent > C281 - Antiviral Agent
2-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine
Sarpagine
An indole alkaloid that is sarpagan bearing hydroxy groups at positions 10 and 17.
(1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyloctahydro-1H-inden-4-yl acetate
4-hydroxy-7-methyl-8-[(2Z)-4-methylpenta-2,4-dienyl]-3-propan-2-ylnaphthalene-1,2-dione
2-[2-(Dimethylamino)ethoxy]-3-phenylpyrazino[1,2-a]pyrimidin-4-one
Fusarentin 6,7-dimethyl ether
A natural product found in Colletotrichum species.
1-(2-Methoxy-5-methylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
6-Amino-4-(2-methoxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
N-[2-(4-methoxyphenyl)-5-benzotriazolyl]butanamide
3-[(4-Methyl-benzoyl)-hydrazono]-N-pyridin-2-yl-butyramide
7-Methyl-3-methyleneoctyl 4-methylbenzenesulfonate
3-[1-(4-fluorophenyl)-5-isocyano-3H-isobenzofuran-1-yl]-N-methyl-1-propanamine
[(1S,2aS,8bS)-2-[(4-methoxyphenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol
[(1S,2aR,8bR)-2-[(4-methoxyphenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol
[(1R,2aR,8bR)-2-[(4-methoxyphenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol
[(1R,2aS,8bS)-2-[(4-methoxyphenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol
5-Acetoxy-3-methoxy-2,6-dimethyl-(6R)-((2R)-2-methylbutyryloxy)-2,3-cyclohexadien-1-one
5-Acetoxy-3-methoxy-4,6-dimethyl-(6S)-((2R)-2-methylbutyryloxy)-2,4-cyclohexadien-1-one
(3S,4S)-5-Benzyloxy-3-methoxyethoxymethoxy-4-methylpentan-2-one
4-(Pentamethyldisilanyl)phenyl(trimethylsilyl)methanol
Sinapine
Sugar phosphate, also known as sinapoylcholine or sinapine, belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Sugar phosphate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Sugar phosphate can be found in a number of food items such as common sage, tea leaf willow, broccoli, and sweet bay, which makes sugar phosphate a potential biomarker for the consumption of these food products. Sugar phosphate exists in all living organisms, ranging from bacteria to humans. Sinapine (CAS: 18696-26-9), also known as sinapoylcholine, belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. Sinapine is an extremely weak basic (essentially neutral) compound (based on its pKa). Sinapine has been detected, but not quantified, in garden cress and horseradish. Sinapine is found in brassicas. It is a storage protein isolated from the seeds of Brassica napus (rape). This could make sinapine a potential biomarker for the consumption of these foods. Sinapine is an acylcholine in which the acyl group specified is sinapoyl. It has a role as a photosynthetic electron-transport chain inhibitor, an antioxidant and a plant metabolite. It is functionally related to a trans-sinapic acid. Sinapine is a natural product found in Alliaria petiolata, Isatis quadrialata, and other organisms with data available. An acylcholine in which the acyl group specified is sinapoyl. Sinapine is an alkaloid isolated from seeds of the cruciferous species. Sinapine exhibits anti-inflammatory, anti-oxidant, anti-tumor, anti-angiogenic and radio-protective effects. Sinapine is also an acetylcholinesterase (AChE) inhibitor and can be used for the research of Alzheimer’s disease, ataxia, myasthenia gravis, and Parkinson’s disease[1][2][3][4]. Sinapine is an alkaloid isolated from seeds of the cruciferous species. Sinapine exhibits anti-inflammatory, anti-oxidant, anti-tumor, anti-angiogenic and radio-protective effects. Sinapine is also an acetylcholinesterase (AChE) inhibitor and can be used for the research of Alzheimer’s disease, ataxia, myasthenia gravis, and Parkinson’s disease[1][2][3][4].
7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4E-heptene-3-one
An enone that is 4E-heptene-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 7 and a phenyl group at position 1. Isolated from Alpinia officinarum, it exhibits antineoplastic activity.
caracurine VII
A monoterpenoid indole alkaloid with formula C19H22N2O2, isolated from several species of Strychnos.
mAChR antagonist 1
mAChR antagonist 1 (compound 4a) is a mAChR antagonist with Ki values of 255 nM, 121 nM, 158 nM, and 255 nM for M1, M3, M4, and M5 subtype, respectively[1].
(1'r,3s,3's,6's,9'e)-9'-ethylidene-10'-(hydroxymethyl)-7'-azaspiro[indole-3,4'-tricyclo[4.3.1.0³,⁷]decan]-2-ol
(1's,2s,2'r,5'r,7'r,9'r,11'r)-5'-(hydroxymethyl)-1',2'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-11'-yl acetate
(3s)-3-ethenyl-9-methyl-3-(4-methylpent-3-en-1-yl)-2h-furo[3,2-c]chromen-4-one
15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2(10),4,6,8-tetraen-1-ol
16-hydroxy-7,11-dimethyl-12-oxatetracyclo[9.7.1.0⁵,¹⁹.0¹³,¹⁸]nonadeca-5(19),7,13,15,17-pentaen-3-one
14-ethoxy-12-hydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.0³,⁷]tetradecan-5-one
4'-hydroxy-1,3,3',5',6',8-hexamethyl-5-oxaspiro[bicyclo[2.2.2]octane-2,2'-oxane]-6,7-dione
(3s,3ar,4as,5s,7as,8s,9ar)-4a-(hydroxymethyl)-3,8-dimethyl-2-oxo-decahydroazuleno[6,5-b]furan-5-yl acetate
2,10-dihydroxy-5,6,12-trimethyl-11-oxotricyclo[5.3.2.0¹,⁶]dodecan-8-yl acetate
6-methyl-6-(4-methylpent-3-en-1-yl)benzo[c]chromene-2,9-diol
(1r)-1,5,6,6-tetramethyl-1h,2h,7h,8h,9h-phenanthro[1,2-b]furan-10,11-dione
(1s,3r,3ar,7as)-1-ethenyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1h-inden-4-one
(3s,7r)-7-ethyl-5-methyl-5,12-diazatetracyclo[9.7.0.0³,⁸.0¹³,¹⁸]octadeca-1(11),13,15,17-tetraene-2,10-dione
(4br,5r,10ar)-7-methoxy-11,11-dimethyl-4bh,5h,10h,10ah-benzo[b]fluorene-5,9-diol
(1s,4s,4ar,7as,8s)-8-ethoxy-1,4-dihydroxy-6,6,8-trimethyl-1h,4h,4ah,5h,7h,7ah,9h-azuleno[5,6-c]furan-3-one
6-hydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenyl]-2-methylheptyl acetate
(10r)-17-methoxy-18-oxatetracyclo[8.7.1.1²,¹⁵.1³,⁷]icosa-1,3(20),4,6,15(19),16-hexaen-4-ol
8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydro-2-benzopyran-1-one
2-[(3r,4z)-7-(4-hydroxyphenyl)hepta-1,4-dien-3-yl]-4-methoxyphenol
(4s,4as,5r,6s,8ar,9as)-6-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-2-one
8a-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-4h,5h,6h,7h,8h,9h-naphtho[2,3-b]furan-2-one
{5-hydroxy-3,8-dimethyl-2-oxo-decahydroazuleno[6,5-b]furan-4a-yl}methyl acetate
7-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-en-1-yl)-5,6-dihydro-4h-phenalene-1,2-dione
12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate
(3e,5r,6e,8s,9e,13s,14r)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
(2r,3s,4r,5r)-2-{[(2s)-2-(pyridin-3-yl)pyrrolidin-1-yl]methyl}oxane-2,3,4,5-tetrol
(3r,4s,7r,10r)-4,10-dihydroxy-9,9-dimethyl-5-pentyl-2,8-dioxatricyclo[5.4.0.0¹,³]undec-5-ene-6-carbaldehyde
(1s,2s,4r,6r,7s,8r,10s)-1,7,10-trihydroxy-3,3,6-trimethyl-11-methylidenetricyclo[6.3.0.0²,⁶]undecan-4-yl acetate
4,10-dihydroxy-9,9-dimethyl-5-pentyl-2,8-dioxatricyclo[5.4.0.0¹,³]undec-5-ene-6-carbaldehyde
6,6-dimethyl-5'-(3-oxohexyl)-dihydro-3h-spiro[furo[3,2-b]furan-2,2'-oxolan]-5-one
4-hydroxy-9-(hydroxymethyl)-6-methoxy-3,6-dimethyl-3h,3ah,4h,5h,6ah,9ah,9bh-azuleno[4,5-b]furan-2,7-dione
(5s)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxydecan-3-one
7-methoxy-3-(2-methylbut-3-en-2-yl)-8-(3-methylbuta-1,3-dien-1-yl)chromen-2-one
15-ethyl-1,11-diazapentacyclo[9.7.1.0²,⁷.0⁸,¹⁹.0¹⁵,¹⁹]nonadeca-2,4,6-triene-10,18-dione
(2s)-2-(4-hydroxyphenyl)-6-(2-methylbut-3-en-2-yl)-3,4-dihydro-2h-1-benzopyran-7-ol
(4r,6r)-7-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-en-1-yl)-5,6-dihydro-4h-phenalene-1,2-dione
4-hydroxy-3,5-bis(3-hydroxy-3-methylbutyl)benzoic acid
(1s,2r,5r,6r,7s,8r,10r,12r)-2,10-dihydroxy-5,6,12-trimethyl-11-oxotricyclo[5.3.2.0¹,⁶]dodecan-8-yl acetate
4-[(r)-[(2s,4s,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](hydroxy)methyl]quinolin-6-ol
(5e)-2-imino-1,3-dimethyl-5-[(1-propanoylindol-3-yl)methylidene]imidazolidin-4-one
16-episarpagine
{"Ingredient_id": "HBIN001896","Ingredient_name": "16-episarpagine","Alias": "SCHEMBL3082055","Ingredient_formula": "C19H22N2O2","Ingredient_Smile": "CC=C1CN2C3CC1C(C2CC4=C3NC5=C4C=C(C=C5)O)CO","Ingredient_weight": "310.4 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT15270","TCMID_id": "7011","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "9548891","DrugBank_id": "NA"}
1β-acetoxy-11,12-epoxy-6-drimen-8α,11α-diol
{"Ingredient_id": "HBIN002378","Ingredient_name": "1\u03b2-acetoxy-11,12-epoxy-6-drimen-8\u03b1,11\u03b1-diol","Alias": "NA","Ingredient_formula": "C17H26O5","Ingredient_Smile": "CC(=O)OC1CCC(C2C1(C3C(OCC3(C=C2)O)O)C)(C)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "182","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2-(1-ethoxy-2-hydroxy)propyl-4-methoxy-phenol-2-methyl-butyrate
{"Ingredient_id": "HBIN003569","Ingredient_name": "2-(1-ethoxy-2-hydroxy)propyl-4-methoxy-phenol-2-methyl-butyrate","Alias": "NA","Ingredient_formula": "C17H26O5","Ingredient_Smile": "CCC(C)C(=O)OC1=C(C=C(C=C1)OC)C(C(C)O)OCC","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "7406","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2-(1-ethoxy-2-hydroxy)propyl-4-methoxyphenol-2-methyl-butyrate(ii)
{"Ingredient_id": "HBIN003570","Ingredient_name": "2-(1-ethoxy-2-hydroxy)propyl-4-methoxyphenol-2-methyl-butyrate(ii)","Alias": "NA","Ingredient_formula": "C17H26O5","Ingredient_Smile": "CCC(C)C(=O)OC1=C(C=C(C=C1)OC)C(C(C)O)OCC","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "25752","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(2s)-5-amino-2-[(3ar*,4s*,7r*,7as*)-3a,7a-dimethyl-1,3-dioxo-4,7-epoxyoctahydroisoindol-2-yl]-pentanoicacid
{"Ingredient_id": "HBIN006767","Ingredient_name": "(2s)-5-amino-2-[(3ar*,4s*,7r*,7as*)-3a,7a-dimethyl-1,3-dioxo-4,7-epoxyoctahydroisoindol-2-yl]-pentanoicacid","Alias": "NA","Ingredient_formula": "C15H22N2O5","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "1051","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(2s)-7,4'-dihydroxy-3'-prenylflavan
{"Ingredient_id": "HBIN006784","Ingredient_name": "(2s)-7,4'-dihydroxy-3'-prenylflavan","Alias": "NA","Ingredient_formula": "C20H22O3","Ingredient_Smile": "CC(=CCC1=C(C=CC(=C1)C2CCC3=C(O2)C=C(C=C3)O)O)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "6101","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
6(1,1-dimethylallyl)-7,4'-dihydroxylflavan
{"Ingredient_id": "HBIN012000","Ingredient_name": "6(1,1-dimethylallyl)-7,4'-dihydroxylflavan","Alias": "NA","Ingredient_formula": "C20H22O3","Ingredient_Smile": "CC(C)(C=C)C1=C(C=C2C(=C1)CCC(O2)C3=CC=C(C=C3)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "6303","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
6β,8β-dimethoxy-10β-hydroxyeremophil-7(11)-en-12,8α-olide
{"Ingredient_id": "HBIN012247","Ingredient_name": "6\u03b2,8\u03b2-dimethoxy-10\u03b2-hydroxyeremophil-7(11)-en-12,8\u03b1-olide","Alias": "NA","Ingredient_formula": "C17H26O5","Ingredient_Smile": "CC1CCCC2(C1(C(C3=C(C(=O)OC3(C2)OC)C)OC)C)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "6237","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
6-methylcryptotanshinone[14,16-epoxy-6-methyl-5(10),6,8,13-abietatetraene-11,12-dione]
{"Ingredient_id": "HBIN012560","Ingredient_name": "6-methylcryptotanshinone[14,16-epoxy-6-methyl-5(10),6,8,13-abietatetraene-11,12-dione]","Alias": "NA","Ingredient_formula": "C20H22O3","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "14256","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4-hepten-3-one
{"Ingredient_id": "HBIN012937","Ingredient_name": "7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4-hepten-3-one","Alias": "NA","Ingredient_formula": "C20H22O3","Ingredient_Smile": "NA","Ingredient_weight": "310.392","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "7512","PubChem_id": "NA","DrugBank_id": "NA"}
7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-hept-4-en-3-one
{"Ingredient_id": "HBIN012938","Ingredient_name": "7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-hept-4-en-3-one","Alias": "NA","Ingredient_formula": "C20H22O3","Ingredient_Smile": "COC1=C(C=CC(=C1)CCC=CC(=O)CCC2=CC=CC=C2)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10450","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
7-acetoxy-8-hydroxy-9-isobutyryloxythymol
{"Ingredient_id": "HBIN013019","Ingredient_name": "7-acetoxy-8-hydroxy-9-isobutyryloxythymol","Alias": "NA","Ingredient_formula": "C16H22O6","Ingredient_Smile": "Not Available","Ingredient_weight": "310.38","OB_score": "33.38950649","CAS_id": "NA","SymMap_id": "SMIT00415","TCMID_id": "219","TCMSP_id": "MOL000584","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
affinisine oxindole
{"Ingredient_id": "HBIN014775","Ingredient_name": "affinisine oxindole","Alias": "NA","Ingredient_formula": "C19H22N2O2","Ingredient_Smile": "CC=C1CN2C3CC1C(C2CC34C5=CC=CC=C5NC4=O)CO","Ingredient_weight": "310.4 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "670","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "101727476","DrugBank_id": "NA"}
anticancer flavonoid pmv70p691-015
{"Ingredient_id": "HBIN016324","Ingredient_name": "anticancer flavonoid pmv70p691-015","Alias": "NA","Ingredient_formula": "C20H22O3","Ingredient_Smile": "CC(=CCC1=C(C=CC(=C1)C2CCC3=C(O2)C=C(C=C3)O)O)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "1399","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
bidenoside c
{"Ingredient_id": "HBIN018476","Ingredient_name": "bidenoside c","Alias": "NA","Ingredient_formula": "C16H22O6","Ingredient_Smile": "CC=CC#CC#CCCCOC1C(C(C(C(O1)CO)O)O)O","Ingredient_weight": "310.34 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT14468","TCMID_id": "2358","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "70695725","DrugBank_id": "NA"}
