Exact Mass: 544.1098
Exact Mass Matches: 544.1098
Found 204 metabolites which its exact mass value is equals to given mass value 544.1098
,
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]
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
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
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
Opigolix
C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C2092 - Gonadotropin Releasing Hormone Antagonist
2(3)-O-N-Methylanthraniloyl-adenosine-5-diphosphate
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
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
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)
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].
5,6,8-trihydroxy-2,3-dimethyl-9-{5,6,8-trihydroxy-2,3-dimethyl-4-oxo-2h,3h-naphtho[2,3-b]pyran-9-yl}benzo[g]chromen-4-one
(1s,2r,3r,15r,28r)-3,7,9,22,24,28-hexahydroxy-11,20-dimethyl-16-oxaheptacyclo[15.11.1.0²,¹⁵.0⁶,¹⁵.0⁸,¹³.0¹⁸,²³.0²⁵,²⁹]nonacosa-6,8,10,12,17(29),18,20,22,24-nonaene-5,14,26-trione
(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-(2-hydroxy-6-{[(1r)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoate
(2s,3r,4s,5r,6r)-3,5-dihydroxy-2-{4-hydroxy-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy)methyl]phenoxy}-6-(hydroxymethyl)oxan-4-yl benzoate
2-hydroxy-6-[hydroxy({4,6,9,10-tetrahydroxy-5,13-dioxo-8h,9h,10h,12ah-indeno[1,2-a]anthracen-8a-yl})methyl]-4-methylbenzoic acid
(1s,4r,15s,26s,27s)-8,11,16,20,26,27-hexahydroxy-9,22-dimethylheptacyclo[13.10.2.0¹,¹⁷.0⁴,²⁶.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁴]heptacosa-5(14),7,9,11,16,19,21,23-octaene-3,6,13,18,25-pentone
2,5-bis(4-hydroxyphenyl)-4-{[(2z)-3-[(2s,3s)-3-methyloxiran-2-yl]prop-2-enoyl]oxy}-3,6-dioxocyclohexa-1,4-dien-1-yl (2z)-3-[(2s,3s)-3-methyloxiran-2-yl]prop-2-enoate
(1r,3s,4r,7r,8s,12s,13r)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁸]octadec-5-ene-11,17-dione
(1r,5s,6s,13s,21r)-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
(1s,5s,6s,13r,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
3,4-dihydroxy-1,5-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid
(1r,6r,7r,13s,21r)-7,13-bis(4-hydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol
[(1s,4ar,5s,6r,7s,7as)-6-chloro-5,7-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl (2z)-3-(4-hydroxyphenyl)prop-2-enoate
[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxy-2-{[(1r)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)oxan-2-yl]methyl benzoate
3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁸]octadec-5-ene-11,17-dione
1-o-methyl-3,5-o-dicaffeoyl quinic acid methyl ester
{"Ingredient_id": "HBIN002919","Ingredient_name": "1-o-methyl-3,5-o-dicaffeoyl quinic acid methyl ester","Alias": "1-o-methyl-3,5-o-dicaffeoyl quinicacid methylester","Ingredient_formula": "C27H28O12","Ingredient_Smile": "CCOC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "31584;14285","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
3-O-trans-feruloylquinic acid
{"Ingredient_id": "HBIN009386","Ingredient_name": "3-O-trans-feruloylquinic acid","Alias": "NA","Ingredient_formula": "C27H28O12","Ingredient_Smile": "COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)OC(=O)C=CC3=CC(=C(C=C3)O)OC)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40045","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}