Exact Mass: 310.1719
Exact Mass Matches: 310.1719
Found 306 metabolites which its exact mass value is equals to given mass value 310.1719,
within given mass tolerance error 0.01 dalton. Try search metabolite list with more accurate mass tolerance error
0.001 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].
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.
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.
N-Methylnuciferine
8beta-Acetoxy-9(12)-capnellene-8beta,10alpha,14-triol
8beta-acetoxy-9(12)-capnellene-2beta,5alpha,10alpha-triol
3-Ethyl-1,3-ethano-1,3-propanospiro[1H-indole-2(3H),2-piperidine]-9,10-dione
2-dodecoxyethyl hydrogen sulfate
D013501 - Surface-Active Agents > D011092 - Polyethylene Glycols D001697 - Biomedical and Dental Materials
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-
3alpha-acetoxy-4alpha-hydroxyeudesm-11(13)-en-12-oic acid
2-(1-Ethoxy-2-hydroxy)propyl-4-methoxyphenol-2-methyl-butyrate
(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
(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
N(a)-demethylaccedine|N-Demethyl-16-epi-accedin|N-demethyl-16-epi-accedine|sarpagane-3,17-diol
(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
(8S,9R)-9-Hydroxy-1H-cinchonan-2-on(?)|(8S,9R)-9-hydroxy-1H-cinchonan-2-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
(5S)-5-hydroxy-1-(4,5-dihydroxy-3-methoxyphenyl)-decan-3-one|5-hydroxy-[6]-gingerol
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
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].
C12-AE1S (TENTATIVE)
TENTATIVELY IDENTIFIED SPECTRUM ONLY!!!!!!!!!; Extracted (without noise removal) from WIN_N: mz309_17_rt20_01_HCD60_C12-AE1S; CONFIDENCE Tentative identification: best match only (Level 3)
methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate
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
N-(2,6-DIMETHYLPHENYL)-1-PROPYLPIPERIDINE-2-CARBOXAMIDE HYDROCHLORIDE
tert-butyl 3-phenyl-3,4-dihydro-2H-quinoxaline-1-carboxylate
1H-Pyrrolo[2,3-b]pyridine, 4,5-difluoro-1-[tris(1-methylethyl)silyl]-
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine,hydrochloride
(R)-Ethyl 2-amino-6-((tert-butoxycarbonyl)amino)hexanoate hydrochloride
6-[bis(tert-butoxycarbonyl)amino]-4-aminopyrimidine
[2,4-bis(1,1-dimethylpropyl)phenoxy]acetyl chloride
(2S,4R)-N,N-dibenzyl-4-hydroxypyrrolidine-2-carboxamide
Ropivacaine hydrochloride
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents
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-Methoxy-4-biphenylyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
6-(4-Methylpiperazin-1-yl)-4-(2-methylphenyl)nicotinamide
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
(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidinium chloride
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents
1-(2-Methoxy-5-methylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2-(1-pyrrolidinyl)acetamide
3-methyl-N-(1-propyl-3-pyrazolo[3,4-b]quinolinyl)butanamide
[(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
(2Z,6Z)-2,6-Bis[(1,5-dimethylpyrazol-4-yl)methylidene]cyclohexan-1-one
(3S,4S)-5-Benzyloxy-3-methoxyethoxymethoxy-4-methylpentan-2-one
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].
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
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
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
(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
(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
(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
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
(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
(5s)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxydecan-3-one
15-ethyl-1,11-diazapentacyclo[9.7.1.0²,⁷.0⁸,¹⁹.0¹⁵,¹⁹]nonadeca-2,4,6-triene-10,18-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
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"}
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"}
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"}
