Exact Mass: 456.0854
Exact Mass Matches: 456.0854
Found 201 metabolites which its exact mass value is equals to given mass value 456.0854
,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Flavin mononucleotide
Flavin mononucleotide, also known as riboflavin 5-monophosphate or riboflavine dihydrogen phosphate, is a member of the class of compounds known as flavin nucleotides. Flavin nucleotides are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions. Flavin mononucleotide is practically insoluble (in water) and a moderately acidic compound (based on its pKa). Flavin mononucleotide can be found in a number of food items such as spinach, elliotts blueberry, tea leaf willow, and black mulberry, which makes flavin mononucleotide a potential biomarker for the consumption of these food products. Flavin mononucleotide can be found primarily in blood, as well as throughout most human tissues. Flavin mononucleotide exists in all living species, ranging from bacteria to humans. In humans, flavin mononucleotide is involved in several metabolic pathways, some of which include riboflavin metabolism, pyrimidine metabolism, beta-alanine metabolism, and doxorubicin metabolism pathway. Flavin mononucleotide is also involved in several metabolic disorders, some of which include beta ureidopropionase deficiency, UMP synthase deficiency (orotic aciduria), carnosinuria, carnosinemia, and hypophosphatasia. Moreover, flavin mononucleotide is found to be associated with anorexia nervosa. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, a reversible interconversion of the oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. In its role as blue-light photo receptor, (oxidized) FMN stands out from the conventional photo receptors as the signaling state and not an E/Z isomerization . Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as the prosthetic group of various oxidoreductases, including NADH dehydrogenase, as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, a reversible interconversion of the oxidized (FMN), semiquinone (FMNH), and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. In its role as blue-light photo receptor, (oxidized) FMN stands out from the conventional photo receptors as the signaling state and not an E/Z isomerization. It is the principal form in which riboflavin is found in cells and tissues. It requires more energy to produce, but is more soluble than riboflavin. Flavin mononucleotide belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions. Flavin mononucleotide exists in all living species, ranging from bacteria to humans. Within humans, flavin mononucleotide participates in a number of enzymatic reactions. In particular, formic acid and flavin mononucleotide can be biosynthesized from FMNH2; which is catalyzed by the enzyme lanosterol 14-alpha demethylase. In addition, formic acid and flavin mononucleotide can be biosynthesized from FMNH2 through the action of the enzyme lanosterol 14-alpha demethylase. In humans, flavin mononucleotide is involved in bloch pathway (cholesterol biosynthesis). Outside of the human body, flavin mononucleotide has been detected, but not quantified in several different foods, such as mandarin orange (clementine, tangerine), horseradish tree, black elderberries, angelica, and ostrich ferns. Acquisition and generation of the data is financially supported in part by CREST/JST. D018977 - Micronutrients > D014815 - Vitamins
Epicatechin 3-O-(4-methylgallate)
Epicatechin 3-(4-methylgallate) is a member of the class of compounds known as catechin gallates. Catechin gallates are organic compounds containing a gallate moiety glycosidically linked to a catechin. Thus, epicatechin 3-(4-methylgallate) is considered to be a flavonoid lipid molecule. Epicatechin 3-(4-methylgallate) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Epicatechin 3-(4-methylgallate) can be found in tea, which makes epicatechin 3-(4-methylgallate) a potential biomarker for the consumption of this food product. Epicatechin 3-O-(4-methylgallate) is found in tea. Epicatechin 3-O-(4-methylgallate) is isolated from Camellia sinensis var. assamica (commercial oolong tea).
Epicatechin 3-O-(3-O-methylgallate)
Epicatechin 3-O-(3-O-methylgallate) is found in tea. Epicatechin 3-O-(3-O-methylgallate) is isolated from green China tea (Camellia sinensis) leaves. Isolated from green China tea (Camellia sinensis) leaves. Epicatechin 3-(3-methylgallate) is found in tea.
5-S-Glutathionyl-aminochrome reduced
This compound belongs to the family of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
3-(Glutathion-S-yl)acetaminophen
15-Demethyl plumieride
Lemildipine
C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker
3,5,7-Tris(acetyloxy)-8-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
11-(2-bromo-3,6-dimethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[ b]benzo[2,1-f]1,4-diazepin-1-one
relative retention time with respect to 9-anthracene Carboxylic Acid is 1.125 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.123 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.128 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.127
4-(beta-D-glucopyranosyloxy)-6-methyl-2H-pyran-2-one tetraacetate
4,5,7-Triacetoxy-3,6-dimethoxy-flavon (synth. Jaceosidin-triacetat)|5,7,4-Triacetoxy-3,6-dimethoxy-flavon|5,7,4-Triacetoxy-6,3-dimethoxy-flavon|5,7-diacetoxy-2-(4-acetoxy-3-methoxy-phenyl)-6-methoxy-chromen-4-one|Jaceosidin-acetat|Jaceosidin-triacetat
O-[beta-D-xylopyranosyl(1->6)-beta-D-glucopyranosyl] 7-hydroxycoumarin|umbelliferone 7-O-beta-D-xylopyranosyl (1->6) beta-D-glucopyranoside
(-)-epicatechin gallate-4-O-Me|4-O-methyl-(-)-epicatechin gallate|4-O-methylepicatechin-3-O-gallate
4,6-Dimethoxy-3,5,7-tri-O-acetyl-flavon|5,7-diacetoxy-2-(3-acetoxy-4-methoxy-phenyl)-6-methoxy-chromen-4-one|Tri-Ac-3,5,7-Trihydroxy-4,6-dimethoxyflavone
1,4-Diacetoxy-10-methoxy-5,8,11-trimethyl-1H-benzo[5,6][1,4]dioxepino[3,2-e]isobenzofuran-3,7-dion|1,4-diacetoxy-10-methoxy-5,8,11-trimethyl-1H-benzo[5,6][1,4]dioxepino[3,2-e]isobenzofuran-3,7-dione|hypostictic acid-diacetate
(E)-1-(glutathion-S-yl)-N-hydroxy-2-(4-hydroxyphenyl)ethan-1-imine
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one
7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
Flavin mononucleotide
A flavin mononucleotide that is riboflavin (vitamin B2) in which the primary hydroxy group has been converted to its dihydrogen phosphate ester. D018977 - Micronutrients > D014815 - Vitamins
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one [IIN-based on: CCMSLIB00000845708]
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one [IIN-based: Match]
Benzanilide, 2,2-dithiobis-
CONFIDENCE standard compound; INTERNAL_ID 681; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5297; ORIGINAL_PRECURSOR_SCAN_NO 5295 CONFIDENCE standard compound; INTERNAL_ID 681; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5312; ORIGINAL_PRECURSOR_SCAN_NO 5310 CONFIDENCE standard compound; INTERNAL_ID 681; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5270; ORIGINAL_PRECURSOR_SCAN_NO 5265 CONFIDENCE standard compound; INTERNAL_ID 681; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5309; ORIGINAL_PRECURSOR_SCAN_NO 5307 CONFIDENCE standard compound; INTERNAL_ID 681; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5302; ORIGINAL_PRECURSOR_SCAN_NO 5298 CONFIDENCE standard compound; INTERNAL_ID 681; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5305; ORIGINAL_PRECURSOR_SCAN_NO 5304 CONFIDENCE standard compound; INTERNAL_ID 681; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7946; ORIGINAL_PRECURSOR_SCAN_NO 7945 CONFIDENCE standard compound; INTERNAL_ID 681; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7977; ORIGINAL_PRECURSOR_SCAN_NO 7975 CONFIDENCE standard compound; INTERNAL_ID 681; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7986; ORIGINAL_PRECURSOR_SCAN_NO 7982 CONFIDENCE standard compound; INTERNAL_ID 681; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8027; ORIGINAL_PRECURSOR_SCAN_NO 8025 CONFIDENCE standard compound; INTERNAL_ID 681; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8030; ORIGINAL_PRECURSOR_SCAN_NO 8028
Cys Cys Cys Glu
Cys Cys Glu Cys
Cys Cys Met Thr
Cys Cys Thr Met
Cys Asp Gly Tyr
Cys Asp Tyr Gly
Cys Glu Cys Cys
Cys Gly Asp Tyr
Cys Gly Tyr Asp
Cys Met Cys Thr
Cys Met Thr Cys
Cys Thr Cys Met
Cys Thr Met Cys
Cys Tyr Asp Gly
Cys Tyr Gly Asp
Asp Cys Gly Tyr
Asp Cys Tyr Gly
Asp Gly Cys Tyr
Asp Gly Tyr Cys
Asp Tyr Cys Gly
Asp Tyr Gly Cys
Glu Cys Cys Cys
Gly Cys Asp Tyr
Gly Cys Tyr Asp
Gly Asp Cys Tyr
Gly Asp Tyr Cys
Gly Tyr Cys Asp
Gly Tyr Asp Cys
Met Cys Cys Thr
Met Cys Thr Cys
Met Thr Cys Cys
Thr Cys Cys Met
Thr Cys Met Cys
Thr Met Cys Cys
Tyr Cys Asp Gly
Tyr Cys Gly Asp
Tyr Asp Cys Gly
Tyr Asp Gly Cys
Tyr Gly Cys Asp
Tyr Gly Asp Cys
CAY10561
3-O-(4-Methylgalloyl)epicatechin
(-)-ecg-3-o-me
A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin.
2-((4-(METHYLTHIO)PHENYL)AMINO)-1-(2-(TRIFLUOROMETHYL)BENZYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXAMIDE
(tert-Butoxycarbonylmethyl)triphenylphosphanium bromide
3,5-Bis(benzoyl)-1-methanesulfonyloxy-2-deoxy-2,2-difluororibose
BRAF inhibitor
BRAF inhibitor is a B-Raf inhibitor extracted from patent WO/2011103196 A1, Compound P-0850.
2-Deoxy-2,2-difluoro-D-ribofuranose-3,5-dibenzoate-1-methanesulfonate
Poly(oxy-1,2-ethanediyl), .alpha.-tridecyl-.omega.-hydroxy-, phosphate, potassium salt
Phosphonium,(4-ethoxy-4-oxobutyl)triphenyl-, bromide (1:1)
2-Deoxy-2,2-difluoro-D-erythro-pentofuranose-3,5-dibenzoate-1-methanesulfonate
2-(1,3-Dioxan-2-yl)ethyltriphenylphosphonium bromide
2-Deoxy-3,4-Bis-O-[3-(4-Hydroxyphenyl)propanoyl]-L-Threo-Pentaric Acid
2-benzyl-3-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
5-(3-Morpholin-4-YL-propyl)-2-(3-nitro-phenyl)-4-thioxo-4,5-dihydro-1-thia-3B,5-diaza-cyclopenta[A]pentalen-6-one
Lemildipine
C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent > C333 - Calcium Channel Blocker D002317 - Cardiovascular Agents > D002121 - Calcium Channel Blockers D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker
6-(2-bromo-3,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(Z)-N-hydroxy-C-[(4-hydroxyphenyl)methyl]carbonimidoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
methyl 4-(hydroxymethyl)-5-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2-furan]-4-carboxylate
4-o-Methylepicatechin-3-o-gallate
A natural product found in Parapiptadenia rigida.
1-Benzothiophene-3-carboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
N-[4-[[2-(4-hydroxyphenyl)-1,3-dioxo-5-isoindolyl]oxy]phenyl]-2-thiophenecarboxamide
5,12-Bis(4-hydroxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
6-[4-Oxo-2-[(4-oxo-2-pyrido[1,2-a]pyrimidinyl)methylthio]-3-thieno[3,2-d]pyrimidinyl]hexanoic acid
N-[(3Z)-3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
3-[2-[4-(4-Chlorophenyl)sulfonyl-1-piperazinyl]-2-oxoethyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
4-(1-Piperidinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid ethyl ester
7-(6-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyloxy)coumarin
3-chloro-N-[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide
[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
[(3aR,4R,9bR)-8-(2-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
[(3aS,4R,9bS)-8-(2-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
[(3aR,4S,9bR)-8-(2-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
4-(1-Benzofuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
3,4,5-Trihydroxy-6-[(4,5,6-trihydroxy-2-{[(3-methoxy-3-oxopropanoyl)oxy]methyl}oxan-3-yl)oxy]oxane-2-carboxylic acid
FMNH2(2-)
Dianion of reduced flavin mononucleotide arising from deprotonation of both phosphate OH groups.
Tinlorafenib
Tinlorafenib (PF-07284890) (compound 10) is an orally active BRAF kinase inhibitor, with IC50s of 4.25 and 2.7 nM for BRAFV600E/V600K respectively. Tinlorafenib demonstrates CNS penetration and can be used in the research of BRAF-associated malignant and benign tumors of the CNS as well as extracranial malignancies[1].
UNC9994 (hydrochloride)
UNC9994 hydrochloride is a functionally selective, β-arrestin–biased dopamine D2 receptor (D2R) agonist that selectively activates β-arrestin recruitment and signaling. UNC9994 hydrochloride shows a binding affinity with a Ki of 79 nM for D2R. UNC9994 hydrochloride is also an antagonist of Gi-regulated cAMP production and partial agonist for D2R/β-arrestin-2 interactions. UNC9994 hydrochloride shows antipsychotic-like activity[1].
[(2r,3r,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-[(2-methyl-6-oxopyran-4-yl)oxy]oxan-2-yl]methyl acetate
(1s,4as,7r,7as)-4'-[(1s)-1-hydroxyethyl]-5'-oxo-1-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1h-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid
7-{[(2s,3r,4s,5s,6r)-6-({[(3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-2-one
methyl (1s,4ar,5s,6r,7r,7as)-6-chloro-4a,5,7-trihydroxy-7-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate
17-chloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2,4,6,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol
6'-acetyl asperuloside
{"Ingredient_id": "HBIN012167","Ingredient_name": "6'-acetyl asperuloside","Alias": "NA","Ingredient_formula": "C20H24O12","Ingredient_Smile": "CC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)CC(=O)OC4C(C(C(C(O4)CO)O)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "325","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}