Exact Mass: 544.114216
Exact Mass Matches: 544.114216
Found 126 metabolites which its exact mass value is equals to given mass value 544.114216,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
dTDP-3-O-methyl-4-oxo-2,6-dideoxy-L-mannose
(2S,2'S,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan
(2S,2R,3S,3S,4S)-3,4,5,7-Tetrahydroxyflavan(2->7,4->8)-3,4,5,7-tetrahydroxyflavan is found in fruits. (2S,2R,3S,3S,4S)-3,4,5,7-Tetrahydroxyflavan(2->7,4->8)-3,4,5,7-tetrahydroxyflavan is a constituent of Prunus armeniaca (apricot). (2S,2S,3S,3R,4S)-3,4,5,7-Tetrahydroxyflavan(2->7,4->8)-3,4,5,7-tetrahydroxyflavan is a flavonoid oligomer.
Methyl 3,4-dicaffeoylquinate
Methyl 3,4-dicaffeoylquinate is found in citrus. Methyl 3,4-dicaffeoylquinate is a constituent of the peel of Citrus reticulata (mandarin). Constituent of the peel of Citrus reticulata (mandarin). Methyl 3,4-dicaffeoylquinate is found in citrus.
Maclurin 3-C-(6'-p-hydroxybenzoyl-glucoside)
Maclurin 3-C-(6-p-hydroxybenzoyl-glucoside) is found in fruits. Maclurin 3-C-(6-p-hydroxybenzoyl-glucoside) is a constituent of leaves of Mangifera indica (mango)
1,5-Diferuloylquinic acid
1,5-Diferuloylquinic acid is a polyphenol metabolite detected in biological fluids (PMID: 20428313). A polyphenol metabolite detected in biological fluids [PhenolExplorer]
Estriol 3-sulfate 16-glucuronide
Estriol 3-sulfate 16-glucuronide is a natural human metabolite of Estriol 3-sulfate 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. Estriol 3-sulfate 16-glucuronide is a natural human metabolite of Estriol 3-sulfate generated in the liver by UDP glucuonyltransferase. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
Curcumin glucuronide
Curcumin glucuronide is a diarylheptanoid.
Eumelanins
Hydroxyrubicin
3,4-Diferuloylquinic acid
3,4-diferuloylquinic acid belongs to quinic acids and derivatives class of compounds. Those are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. 3,4-diferuloylquinic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3,4-diferuloylquinic acid can be found in carrot, which makes 3,4-diferuloylquinic acid a potential biomarker for the consumption of this food product.
3,5-Diferuloylquinic acid
3,5-diferuloylquinic acid belongs to quinic acids and derivatives class of compounds. Those are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. 3,5-diferuloylquinic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3,5-diferuloylquinic acid can be found in carrot, which makes 3,5-diferuloylquinic acid a potential biomarker for the consumption of this food product.
Mahuannin A
From Prunus subspecies Mahuannin A is found in fruits and apricot.
Homaloside D
1-O-Methyl-3,5-O-dicaffeoyl quinic acid methyl ester
(3S,5R,8S)-2-[(benzoyloxy)methyl]-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decane-6-sulfonic acid
matosine|rel-(7R,8R,7R,8S)-2,4,4,5,7-pentahydroxy-7,8-dihydrochalcone-(2->7,8->8)-2,4,4-trihydroxy-7,8-dihydrochalcone
[4,5-dihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxyphenoxy)tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate
phomalevone C
A biaryl that is 5,10a-dihydro-9H,9H-2,2-bixanthene-5,9,9(10aH)-trione substituted by hydroxy groups at positions 1, 1, 5, 8 and 8 and methyl groups at positions 3, 3, 10a and 10a. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial and antifungal activities.
chrysin 6-C-(2-O-alpha-L-rhamnopyranosyl)-6-deoxyribohexos-3-uloside
(1s,3R,4s,5R)-3,5-di-O-feruloylquinic acid|(?)?3,5-di-O-feruloylquinic acid|3,5-di-O-caffeoylquinic acid|3,5-O-diferuloylquinic acid
1?-O-[(E)-2?-methyl-but-2?-en-4?-ol]-4?,6?-O-[3,5-dicarbonyl-8-hydroxy-2-(4?,5?-dihydroxy-phenyl)-1-benzofuran-2-yl]-beta-d-glucopyranose|salviniside I
Hepta-Me ether-2,3,3,4,5,6,7-Heptahydroxyflavanone
2,4,6-trihydroxybenzophenone 4-O-(6-O-galloyl)-beta-D-glucopyranoside|guavinoside A
Paeoniflorin sulfite
Paeoniflorin, a main component of Paeoniae Radix Alba, could be transformed into Paeoniflorin sulfite during sulfur-fumigation of Paeoniae Radix Alba[1].
Ethyl 3,4-dicaffeoylquinate
Ethyl 3,4-dicaffeoylquinate is a natural product found in Dichrocephala integrifolia with data available.
(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxyphenoxy)oxan-3-yl] 3,4,5-trihydroxybenzoate
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-2,3-dihydrochromen-4-one
Scytonemin
A ring assembly obtained by 1,1-coupling of two molecules of (3E)-3-[(4-hydroxyphenyl)methylidene]cyclopenta[b]indol-2(3H)-one. A UV-screening molecule produced by many strains of cyanobacteria.
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-2,3-dihydrochromen-4-one [IIN-based: Match]
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-2,3-dihydrochromen-4-one [IIN-based on: CCMSLIB00000847696]
(3S,5R,8S)-2-[(benzoyloxy)methyl]-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decane-6-sulfonic acid_major
(3S,5R,8S)-2-[(benzoyloxy)methyl]-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,?.0³,?]decane-6-sulfonic acid
Estriol 3-sulfate 16-glucuronide
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
Maclurin 3-C-(6''-p-hydroxybenzoyl-glucoside)
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan
Methyl 3,4-dicaffeoylquinate
An alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 3 and 4 of methylquinate with two molecules of trans-caffeic acid respectively.
1,5-Diferuloylquinic acid
(2S,5R,8S)-2-[(Benzoyloxy)methyl]-3-(?-D-glucopyranosyloxy)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid
2-[4-Chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[3-fluoro-4-(2- hydroxy-2-methylpropoxy)-2-methylphenyl]acetamide
C27H23Cl2FN2O5 (544.0967979999999)
2,4,6,8-tetramethyl-2,4,6,8-tetraphenylcyclotetrasiloxane
2-[(1E,3Z)-3-CHLORO-5-(1,3,3-TRIMETHYL-1,3-DIHYDRO-2H-INDOL-2-YLIDENE)-1,3-PENTADIENYL]-1,3,3-TRIMETHYL-3H-INDOLIUM IODIDE
diphenyl 3,6-bis(4-chlorophenyl)-1,2,4,5-tetrazine-1,2-dicarboxylate
Mesoridazine besylate
C78272 - Agent Affecting Nervous System > C66883 - Dopamine Antagonist C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent
N2-[4-[[3-Chloro-4-(2-pyridinylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolinyl]-N1,N1-dimethylethanediamide
Opigolix
C25H19F3N4O5S (544.1028200000001)
C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C2092 - Gonadotropin Releasing Hormone Antagonist
2(3)-O-N-Methylanthraniloyl-adenosine-5-diphosphate
C18H22N6O10P2 (544.0872612000001)
dTDP-beta-L-4-epi-vancosamine(1-)
C17H28N3O13P2- (544.1097318000001)
dTDP-4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose
[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
[(2R,4S,6R)-4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
(1S,5R,6R,21S)-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
Chaetochromin D
A biaryl that is 2,3-dihydro-4H,4H-9,9-bibenzo[g]chromene-4,4-dione substituted by hydroxy groups at positions 5, 5, 6, 6, 8 and 8 and methyl groups at positions 2, 2, 3 and 3. It has been isolated from Chaetomium gracile.
1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea
C21H29BrN4O6S (544.0991074000001)
2-[(1R,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
2-[(1R,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
2-[(1R,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
[(4R,6S)-4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
3,4,5-Trihydroxy-6-[3-(7-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
(2S,3R,4S,5R,6S)-6-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
(2S,3R,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
(2S,3R,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-2,3-dihydrochromen-4-one
(3S,5R,8S)-2-(benzoyloxymethyl)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid
dTDP-beta-L-mycarose(2-)
A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-beta-L-mycarose; major species at pH 7.3.
Anatabine (dicitrate)
C22H28N2O14 (544.1540468000001)
Anatabine dicitrate is a tobacco alkaloid that can cross the blood-brain barrier. Anatabine dicitrate is a potent α4β2 nAChR agonist. Anatabine dicitrate inhibits NF-κB activation lower amyloid-β (Aβ) production by preventing the β-cleavage of amyloid precursor protein (APP). Anatabine dicitrate has anti-inflammatory effects and has the potential for neurodegenerative disorders treatment[1][2][3].
ML154
ML154 (NCGC84) is a selective, brain-penetrant and non-peptide neuropeptide S receptor (NPSR) antagonist with a pA2 of 9.98. ML154 potently inhibits NPS-stimulated cellular calcium, cAMP, and ERK phosphorylation responses with IC50 values of 36.5 nM, 22.1 nM, and 9.3 nM, respectively[1][2].