Exact Mass: 552.2521

Exact Mass Matches: 552.2521

Found 500 metabolites which its exact mass value is equals to given mass value 552.2521, within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error 0.01 dalton.

B-Raf inhibitor

N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-({6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)benzamide

C29H31F3N6O2 (552.246)

PA(2:0/PGF1alpha)

[(2R)-3-(acetyloxy)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoyl}oxy)propoxy]phosphonic acid

C25H45O11P (552.2699)

PA(2:0/PGF1alpha) is an oxidized phosphatidic acid (PA). Oxidized phosphatidic acids are glycerophospholipids in which a phosphate moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidic acids belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396). As is the case with diacylglycerols, phosphatidic acids can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PA(2:0/PGF1alpha), in particular, consists of one chain of one acetyl at the C-1 position and one chain of Prostaglandin F1alpha at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PAs can be synthesized via three different routes. In one route, the oxidized PA is synthetized de novo following the same mechanisms as for PAs but incorporating oxidized acyl chains (PMID: 33329396). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396). The third pathway results from the oxidation of the acyl chain while still attached to the PA backbone, mainly through the action of LOX (PMID: 33329396).

PA(PGF1alpha/2:0)

[(2R)-2-(acetyloxy)-3-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoyl}oxy)propoxy]phosphonic acid

C25H45O11P (552.2699)

PA(PGF1alpha/2:0) is an oxidized phosphatidic acid (PA). Oxidized phosphatidic acids are glycerophospholipids in which a phosphate moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidic acids belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396). As is the case with diacylglycerols, phosphatidic acids can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PA(PGF1alpha/2:0), in particular, consists of one chain of one Prostaglandin F1alpha at the C-1 position and one chain of acetyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PAs can be synthesized via three different routes. In one route, the oxidized PA is synthetized de novo following the same mechanisms as for PAs but incorporating oxidized acyl chains (PMID: 33329396). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396). The third pathway results from the oxidation of the acyl chain while still attached to the PA backbone, mainly through the action of LOX (PMID: 33329396).

Oboflavanone A

PICRASINOSIDE B

C28H40O11 (552.257)

(5R,7S,8S,9S,10R*)-1-beta-D-glucopyranosyl-7alpha-acetoxycleroda-3,13-dien-16,15-olide-18-oate

(5R*,7S*,8S*,9S*,10R*)-1-beta-D-glucopyranosyl-7alpha-acetoxycleroda-3,13-dien-16,15-olide-18-oate

C28H40O11 (552.257)

(5R,7S,8S,9S,10R*)-1-beta-D-glucopyranosyl-7alpha-acetoxycleroda-3,13-dien-15,16-olide-18-oate

(5R*,7S*,8S*,9S*,10R*)-1-beta-D-glucopyranosyl-7alpha-acetoxycleroda-3,13-dien-15,16-olide-18-oate

(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]pentanedioic acid

C25H36N4O10 (552.2431)

C24H40O14 (552.2418)

PA(2:0/PGF1alpha)

C25H45O11P (552.2699)

PA(PGF1alpha/2:0)

C25H45O11P (552.2699)

Fischeroside A

(6-{[4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C28H40O11 (552.257)

(1r,2s,3e,5s,7s,8e,10r,13s)-5,9,10-tris(acetyloxy)-2,7-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-13-yl acetate

C28H40O11 (552.257)

(1r,2r,3s,4r,5r,7s,8s,9s,12z,14s,17r)-7,9-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl butanoate

C28H40O11 (552.257)

ethyl 4-[(1s,7s,13r,15r)-3-hydroxy-5-oxo-7-phenyl-13-[(1e)-2-phenylethenyl]-8,14-dioxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2,4(9),10-trien-15-yl]butanoate

C35H36O6 (552.2512)

(1r,2r,5s,6s,9s,11r,12s,13s,14r,17r,22s)-6-(furan-3-yl)-1,5,12,17-tetramethyl-8,19-dioxo-7,10,15,18-tetraoxahexacyclo[12.7.1.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²²]docos-20-en-13-yl (2e)-2-methylbut-2-enoate

(1r,2r,5s,6s,9s,11r,12s,13s,14r,17r,22s)-6-(furan-3-yl)-1,5,12,17-tetramethyl-8,19-dioxo-7,10,15,18-tetraoxahexacyclo[12.7.1.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²²]docos-20-en-13-yl (2e)-2-methylbut-2-enoate

C28H40O11 (552.257)

{"Ingredient_id": "HBIN001161","Ingredient_name": "13-deacetylcanadensene","Alias": "NA","Ingredient_formula": "C28H40O11","Ingredient_Smile": "CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1O)OC(=O)C)CO)O)OC(=O)C)C)OC(=O)C)OC(=O)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "4734","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}

5-deacetyltaxachitriene b

C28H40O11 (552.257)

{"Ingredient_id": "HBIN011505","Ingredient_name": "5-deacetyltaxachitriene b","Alias": "NA","Ingredient_formula": "C28H40O11","Ingredient_Smile": "CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1OC(=O)C)O)CO)O)OC(=O)C)C)OC(=O)C)OC(=O)C","Ingredient_weight": "552.6 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "4776","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "101702748","DrugBank_id": "NA"}

7-Deacetylcanadensene

[(1R,2S,3E,5S,7S,8Z,10R,13S)-2,9,10-triacetoxy-5,7-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] acetate; [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,9,10-triacetyloxy-5,7-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] ethanoate; acetic acid [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,9,10-triacetoxy-5,7-dihydroxy-8,12,15,15-tetramethyl-4-methylol-13-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] ester; acetic acid [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,9,10-triacetoxy-5,7-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] ester; 7-deacetylcanadensene; [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,9,10-triacetyloxy-5,7-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] acetate

C28H40O11 (552.257)

{"Ingredient_id": "HBIN013143","Ingredient_name": "7-Deacetylcanadensene","Alias": "[(1R,2S,3E,5S,7S,8Z,10R,13S)-2,9,10-triacetoxy-5,7-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] acetate; [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,9,10-triacetyloxy-5,7-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] ethanoate; acetic acid [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,9,10-triacetoxy-5,7-dihydroxy-8,12,15,15-tetramethyl-4-methylol-13-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] ester; acetic acid [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,9,10-triacetoxy-5,7-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] ester; 7-deacetylcanadensene; [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,9,10-triacetyloxy-5,7-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] acetate","Ingredient_formula": "C28H40O11","Ingredient_Smile": "CC1=C(C(C2=C(C(CC(C2(C)C)C(C=C(C(CC1O)O)CO)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C","Ingredient_weight": "552.61","OB_score": "7.53251491","CAS_id": "222404-07-1","SymMap_id": "SMIT01201","TCMID_id": "4733","TCMSP_id": "MOL011386","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}

7-isovaleroylcycloepiatalantin

C31H36O9 (552.2359)

{"Ingredient_id": "HBIN013302","Ingredient_name": "7-isovaleroylcycloepiatalantin","Alias": "NA","Ingredient_formula": "C31H36O9","Ingredient_Smile": "CC(C)CC(=O)OC1C(=O)C23C(=O)C=CC2(COC3(C)C)C4C1(C56C(O5)C(=O)OC(C6(CC4)C)C7=COC=C7)C","Ingredient_weight": "552.6 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "11755","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "101135531","DrugBank_id": "NA"}

Benzoylgomisin Q

benzoylgomisin q

C31H36O9 (552.2359)

(1r,4s,9r,12s,13s,16r,17r,18r)-17-hydroxy-12-methyl-7-oxo-17-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-5-en-18-yl acetate

(2r)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2r)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one

C32H40O8 (552.2723)

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 7-(acetyloxy)-5,6,8a-trimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

C28H40O11 (552.257)

6-(furan-3-yl)-1,5,12,17-tetramethyl-8,19-dioxo-7,10,15,18-tetraoxahexacyclo[12.7.1.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²²]docos-20-en-13-yl 2-methylbut-2-enoate

C31H36O9 (552.2359)

(1r,4s,9r,12s,13s,16r,17r,18r)-17-(hydroxymethyl)-12-methyl-7-oxo-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-5-en-18-yl acetate

(1r,4s,9r,12s,13s,16r,17r,18r)-17-(hydroxymethyl)-12-methyl-7-oxo-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-5-en-18-yl acetate

C28H40O11 (552.257)

{15-[(4e)-hex-4-enoyl]-12-[(6e)-oct-6-en-1-yl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.0¹,¹⁰.0²,¹³.0³,⁷]octadeca-3(7),10-dien-9-yl}acetic acid

C31H36O9 (552.2359)

[(1r,2s,3e,5s,7r,8e,10r,13s)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate

C28H40O11 (552.257)

(1r,2s,5r,6r,13s,14r,16s)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-14-yl (2z)-2-methylbut-2-enoate

C32H40O8 (552.2723)

(1r,2s)-1-(3,4-dimethoxyphenyl)-2-{4-[(2s,3r,4r,5s)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol

C32H40O8 (552.2723)

(1'r,3s,4's,7'z,8'r,9's)-5'-{[(3z,3as,4s,5s,6s,6ar)-4,6-dihydroxy-4-(hydroxymethyl)-5-methyl-2-oxo-tetrahydrocyclopenta[b]furan-3-ylidene]methyl}-7'-ethylidene-1-methoxy-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.0⁴,⁹]dodecan]-2-one

C32H40O8 (552.2723)

(9r,13r,14r,16r,17r)-16-[(1s)-1-[(2r,3s)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-6,19-dioxo-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-14-yl acetate

(9r,13r,14r,16r,17r)-16-[(1s)-1-[(2r,3s)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-6,19-dioxo-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-14-yl acetate

C32H40O8 (552.2723)

2,3,10-tris(acetyloxy)-7,13-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethylbicyclo[9.3.1]pentadeca-1(14),3,8-trien-5-yl acetate

C28H40O11 (552.257)

(2r)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2r)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one

(2r)-2-methyl-1-{3,5,11,13-tetrahydroxy-6-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)-10-[(2r)-2-methylbutanoyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}butan-1-one

C32H40O8 (552.2723)

6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-9-en-14-yl 2-methylbut-2-enoate

C32H40O8 (552.2723)

17-(hydroxymethyl)-12-methyl-7-oxo-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-5-en-18-yl acetate

C28H40O11 (552.257)

4-(acetyloxy)-5-(benzoyloxy)-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

C31H36O9 (552.2359)

2,9,10-tris(acetyloxy)-5,7-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-13-yl acetate

C28H40O11 (552.257)

5-hydroxy-9-isopropyl-3,6,7-trimethyl-13,17-diphenyl-1,10,14-trioxa-4,7-diazacycloheptadec-4-ene-2,8,11,15-tetrone

C30H36N2O8 (552.2472)

methyl 2-[(3r,6e)-6-{[(1s,6r,7r,7as)-6,7-bis(acetyloxy)-1-(furan-3-yl)-7a-methyl-1,2,6,7-tetrahydroinden-4-yl]methylidene}-2,2,4-trimethyl-7-oxo-3h-oxepin-3-yl]acetate

C31H36O9 (552.2359)