Exact Mass: 398.1105
Exact Mass Matches: 398.1105
Found 500 metabolites which its exact mass value is equals to given mass value 398.1105,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
AdoMet
[Spectral] S-Adenosyl-L-methionine (exact mass = 398.13724) and L-Histidine (exact mass = 155.06948) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. A - Alimentary tract and metabolism > A16 - Other alimentary tract and metabolism products > A16A - Other alimentary tract and metabolism products > A16AA - Amino acids and derivatives Acquisition and generation of the data is financially supported in part by CREST/JST. C26170 - Protective Agent > C275 - Antioxidant COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
S-adenosyl-4-methylthio-2-oxobutanoate
S-adenosyl-4-methylthio-2-oxobutanoic acid is a member of the class of compounds known as 5-deoxy-5-thionucleosides. 5-deoxy-5-thionucleosides are 5-deoxyribonucleosides in which the ribose is thio-substituted at the 5position by a S-alkyl group. S-adenosyl-4-methylthio-2-oxobutanoic acid is practically insoluble (in water) and a moderately acidic compound (based on its pKa). S-adenosyl-4-methylthio-2-oxobutanoic acid can be found in a number of food items such as hard wheat, chinese cabbage, cauliflower, and kai-lan, which makes S-adenosyl-4-methylthio-2-oxobutanoic acid a potential biomarker for the consumption of these food products. S-adenosyl-4-methylthio-2-oxobutanoic acid exists in E.coli (prokaryote) and yeast (eukaryote).
4-Dedimethyl-6-dehydro-anhydrotetracycline
Acroptilin
A sesquiterpene lactone that is isolated from Acroptilon repens and displays anti-allergic properties.
Anthricin
D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D007155 - Immunologic Factors > D018796 - Immunoconjugates D007155 - Immunologic Factors > D007136 - Immunoglobulins D007155 - Immunologic Factors > D000906 - Antibodies D009676 - Noxae > D000922 - Immunotoxins Deoxypodophyllotoxin (DPT), a derivative of podophyllotoxin, is a lignan with potent antimitotic, anti-inflammatory and antiviral properties isolated from Anthriscus sylvestris. Deoxypodophyllotoxin, targets the microtubule, has a major impact in oncology not only as anti-mitotics but also as potent inhibitors of angiogenesis[1]. Deoxypodophyllotoxin induces cell autophagy and apoptosis[2]. Deoxypodophyllotoxin evokes increase of intracellular Ca2+ concentrations in DRG neurons[3]. Deoxypodophyllotoxin (DPT), a derivative of podophyllotoxin, is a lignan with potent antimitotic, anti-inflammatory and antiviral properties isolated from Anthriscus sylvestris. Deoxypodophyllotoxin, targets the microtubule, has a major impact in oncology not only as anti-mitotics but also as potent inhibitors of angiogenesis[1]. Deoxypodophyllotoxin induces cell autophagy and apoptosis[2]. Deoxypodophyllotoxin evokes increase of intracellular Ca2+ concentrations in DRG neurons[3].
Taraxacoside
Constituent of Taraxacum officinale (dandelion). Taraxacoside is found in many foods, some of which are coffee and coffee products, alcoholic beverages, tea, and dandelion. Taraxacoside is found in alcoholic beverages. Taraxacoside is a constituent of Taraxacum officinale (dandelion)
Dulxanthone E
Dulxanthone E is found in fruits. Dulxanthone E is a constituent of Garcinia dulcis (mundu). Constituent of Garcinia dulcis (mundu). Dulxanthone E is found in fruits.
5'-Methoxycurcumin
Constituent of Curcuma xanthorrhiza (Java turmeric). 5-Methoxycurcumin is found in herbs and spices, beverages, and root vegetables. 5-Methoxycurcumin is found in beverages. 5-Methoxycurcumin is a constituent of Curcuma xanthorrhiza (Java turmeric).
Picraquassioside A
Picraquassioside A is found in herbs and spices. Picraquassioside A is a constituent of Ruta graveolens (rue). Constituent of Ruta graveolens (rue). Picraquassioside A is found in herbs and spices.
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide
5-(3,4-dihydroxyphenyl)-gamma-valerolactone glucuronide is a cocoa metabolite from gut microflora. It is found in urine.
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer
Methyl acrylate-dvb(2\\%), copolymer, aminolyzed with dmapa is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") It is used as a food additive .
Zearalenone 4-sulfate
Zearalenone 4-sulfate is produced by Fusarium graminearum grown on rice. Estrogenic mycotoxin.
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide
5-(3,4-Dihydroxyphenyl)-gamma-valerolactone-3-O-methyl-4-O-glucuronide is a conjugate of 5-(3,4-dihydroxyphenyl)-gamma-valerolactone-3-O-methyl and glucuronide. A glucuronide, also known as glucuronoside, is any substance produced by linking glucuronic acid to another substance via a glycosidic bond. The glucuronides belong to the glycosides. (Wikipedia)
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-methyl-3'-O-glucuronide
5-(3,4-Dihydroxyphenyl)-gamma-valerolactone-4-O-methyl-3-O-glucuronide is a conjugate of 5-(3,4-dihydroxyphenyl)-gamma-valerolactone-4-O-methyl and glucuronide. A glucuronide, also known as glucuronoside, is any substance produced by linking glucuronic acid to another substance via a glycosidic bond. The glucuronides belong to the glycosides. (Wikipedia)
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-glucuronide-O-methyl
5-(3,5-Dihydroxyphenyl)-gamma-valerolactone-O-glucuronide-O-methyl belongs to the family of Mixed Pentose/Hexose Disaccharides. These are disaccharides containing both an hexose and a pentose.
(-)-Deoxypodophyllotoxin
D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D007155 - Immunologic Factors > D018796 - Immunoconjugates D007155 - Immunologic Factors > D007136 - Immunoglobulins D007155 - Immunologic Factors > D000906 - Antibodies D009676 - Noxae > D000922 - Immunotoxins
7-Deoxydoxorubicinone
Diflomotecan
Finafloxacin
Idalopirdine
D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist
Darolutamide
Omarigliptin
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
1-[[(2S,3S,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]propan-2-one
5-Sinapoylquinic acid
5-sinapoylquinic 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. 5-sinapoylquinic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 5-sinapoylquinic acid can be found in a number of food items such as apple, european plum, sour cherry, and pear, which makes 5-sinapoylquinic acid a potential biomarker for the consumption of these food products.
4-Sinapoylquinic acid
4-sinapoylquinic 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. 4-sinapoylquinic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 4-sinapoylquinic acid can be found in a number of food items such as apricot, peach (variety), sweet cherry, and pear, which makes 4-sinapoylquinic acid a potential biomarker for the consumption of these food products.
3-Sinapoylquinic acid
3-sinapoylquinic 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-sinapoylquinic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 3-sinapoylquinic acid can be found in a number of food items such as sour cherry, sweet cherry, european plum, and peach (variety), which makes 3-sinapoylquinic acid a potential biomarker for the consumption of these food products. .
Triacetylnaringenin
Naringenin triacetate is a flavonoid isolated from plant, exhibits a good binding affinity with multiple crystal structures of first bromodomain BRD4 (BRD4 BD1)[1].
Cnidioside B
NCGC00384499-01_C18H22O10_5-Benzofuranpropanoic acid, 6-(beta-D-glucopyranosyloxy)-7-methoxy- is a natural product found in Picrasma quassioides, Ruta graveolens, and Ammi majus with data available.
3,5,6-Trimethoxy-3,4-methylene-dioxyfurano[2,3:7,8]flavanone
6-Prenylherbacetin 3,8-dimethyl ether
6-Prenylquercetin 3-methyl ether
Artoindonesianin Q
Artoindonesianin R
5,7-Dihydroxy-3-methoxy-2-[3-methoxy-4-[(3-methyl-2-butenyl)oxy]phenyl]-4H-1-benzopyran-4-one
5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-one
Propoxycarbazone
CONFIDENCE standard compound; INTERNAL_ID 1390; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4000; ORIGINAL_PRECURSOR_SCAN_NO 3997 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; INTERNAL_ID 1390; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4006; ORIGINAL_PRECURSOR_SCAN_NO 4004 CONFIDENCE standard compound; INTERNAL_ID 1390; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3967; ORIGINAL_PRECURSOR_SCAN_NO 3962 CONFIDENCE standard compound; INTERNAL_ID 1390; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3991; ORIGINAL_PRECURSOR_SCAN_NO 3989 CONFIDENCE standard compound; INTERNAL_ID 1390; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3990; ORIGINAL_PRECURSOR_SCAN_NO 3989 CONFIDENCE standard compound; INTERNAL_ID 1390; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3993; ORIGINAL_PRECURSOR_SCAN_NO 3991 ORIGINAL_PRECURSOR_SCAN_NO 8067; CONFIDENCE standard compound; INTERNAL_ID 1390; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8069 CONFIDENCE standard compound; INTERNAL_ID 1390; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8069; ORIGINAL_PRECURSOR_SCAN_NO 8067 CONFIDENCE standard compound; INTERNAL_ID 1390; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8106; ORIGINAL_PRECURSOR_SCAN_NO 8102 CONFIDENCE standard compound; INTERNAL_ID 1390; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8106; ORIGINAL_PRECURSOR_SCAN_NO 8104 CONFIDENCE standard compound; INTERNAL_ID 1390; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8149; ORIGINAL_PRECURSOR_SCAN_NO 8144 CONFIDENCE standard compound; INTERNAL_ID 1390; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8151; ORIGINAL_PRECURSOR_SCAN_NO 8149 CONFIDENCE standard compound; INTERNAL_ID 1390; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8164; ORIGINAL_PRECURSOR_SCAN_NO 8162 CONFIDENCE standard compound; INTERNAL_ID 2528 CONFIDENCE standard compound; INTERNAL_ID 8387 CONFIDENCE standard compound; INTERNAL_ID 4014
4-amino-3-(1-(4-fluorobenzyl)-1H-indazole-3-carboxamido)-2-methyl-4-oxobutanoicacid
5-Demethoxy-beta-peltatin-A-methylaether|5-demethoxy-beta-peltatin-A-methylether|5-desmethoxy-beta-peltatin A methyl ether
5,7-diacetoxy-8,4-dimethoxyflavone|Cirsitakaogenin-acetat|galangustin diacetate|galangustin-diacetate
3-acetoxymethyl-5-((E)-2-formylethen-1-yl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydrobenzofuran
8,9-dihydro-3,5,7-trihydroxy-1,8,8,9-tetramethyl-5-(2-oxopropyl)-4h-phenaleno[1,2-b]furan-4,6(5h)-dione
6-carboxyethyl-7-methoxy-5-hydroxybenzofuran 5-O-beta-D-glucopyranoside|Picraquassioside A
5,7-dihydroxy-6-methyl-4-phenyl-8-(3-phenyl-trans-acryloyl)-1-benzopyran-2-one|interruptin B
(1R,2S,3S,4R,5S,7R)-2,4-dihydroxy-7-hydroxymethyl-3-[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyloxy]-6,8-dioxabicyclo[3.2.1]octan-5-carboxylic acid|4-O-caffeoyl-2,7-anhydro-D-glycero-beta-D-galacto-oct-2-ulopyranosic acid
6,13-dihydro-dibenzo[b,i]phenazine-5,12-dicarboxylic acid dimethyl ester|Caulerpin
Me ester,tri-Me ether-1,6,8-Trihydroxy-3-propylanthraquinone-2-carboxylic acid
6,8-dihydroxy-5-methoxy-3-methylisocoumarin 6-O-(4-O-methyl-beta-D-glucopyranoside)
3R-(+)-5-O-[6-O-acetyl]-alpha-D-glucopyranosyl-5-hydroxymellein
9-(benzo[d][1,3]dioxol-5-yl)-6,7,8-trimethoxy-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3h)-one
(S)-3,5-dihydroxy-2,7-dimethoxy-2,2-dimethylpyrano[5,6:3,4]isoflavanone|sophoronol-7-methyl ether
5-hydroxy-3,7-dimethoxy-4-(1-hydroxy-3-methylbut-3-en-2-yloxy)-flavone
canthin-6-one 9-O-beta-glucopyranoside|Canthin-6-one 9-O-??-glucopyranoside
Schisandrin C epoxide
OC1=C(C(=CC=2C(C3=CC(=CC(=C3C(C1=2)=O)OC)OC)=O)O)C1OC(CCC1)C
4H-1-Benzopyran-4-one, 5,7-bis(acetyloxy)-6-methoxy-2-(4-methoxyphenyl)-
18-bromo-9-hydroxy-12,13-trans-epoxy-(10E,15Z)-octadeca-10,15-diene
(+-)-3,4,7-Tri-O-acetylbutin|(+-)-3,4,7-Tri-O-acetyl-2,3-trans-butin|(+-)-Butintriacetat|3,4,7-Triacetoxyflavon|7-Acetoxy-2-(3,4-diacetoxy-phenyl)-chroman-4-on|7-acetoxy-2-(3,4-diacetoxy-phenyl)-chroman-4-one|Triacetyl-(+-)-butin
2-O-Acetyl-4-O-(beta-D-galaktopyranosyluronsaeure)-D-galaktose
4,5-di-O-acetyl-7-O-methyltectorigenin|4.5-Diacetoxy-6.7-dimethoxy-isoflavon|5,4-Diacetoxy-6,7-dimethoxy-isoflavon|5,4-Diacetoxy-6,7-dimethoxyisoflavon|5-acetoxy-3-(4-acetoxy-phenyl)-6,7-dimethoxy-chromen-4-one|5.4-Diacetoxy-6.7-dimethoxy-isoflavon
mollicellin N
A member of the class of depsidones that is 3,4-dihydro-2H,11H-chromeno[6,7-b][1,4]benzodioxepine substituted by hydroxy groups at positions 8 and 13, methyl groups at positions 2, 2, 5 and 10, oxo groups at positions 4 and 11 and a formyl group at position 7. Isolated from Chaetomium brasiliense, it exhibits cytotoxic activity.
(7S,8R,8R)-9-O-acetyldihydrosesamin|Dihydrosesamin acetate
SchisantherinR
AS 2-3
Deoxypodophyllotoxin is a member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3,4:6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 3,4,5-trimethoxyphenyl group. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a lignan, a furonaphthodioxole, a gamma-lactone and a member of methoxybenzenes. Deoxypodophyllotoxin is a natural product found in Austrocedrus chilensis, Libocedrus bidwillii, and other organisms with data available. A member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3,4:6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 3,4,5-trimethoxyphenyl group. D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D007155 - Immunologic Factors > D018796 - Immunoconjugates D007155 - Immunologic Factors > D007136 - Immunoglobulins D007155 - Immunologic Factors > D000906 - Antibodies D009676 - Noxae > D000922 - Immunotoxins Deoxypodophyllotoxin (DPT), a derivative of podophyllotoxin, is a lignan with potent antimitotic, anti-inflammatory and antiviral properties isolated from Anthriscus sylvestris. Deoxypodophyllotoxin, targets the microtubule, has a major impact in oncology not only as anti-mitotics but also as potent inhibitors of angiogenesis[1]. Deoxypodophyllotoxin induces cell autophagy and apoptosis[2]. Deoxypodophyllotoxin evokes increase of intracellular Ca2+ concentrations in DRG neurons[3]. Deoxypodophyllotoxin (DPT), a derivative of podophyllotoxin, is a lignan with potent antimitotic, anti-inflammatory and antiviral properties isolated from Anthriscus sylvestris. Deoxypodophyllotoxin, targets the microtubule, has a major impact in oncology not only as anti-mitotics but also as potent inhibitors of angiogenesis[1]. Deoxypodophyllotoxin induces cell autophagy and apoptosis[2]. Deoxypodophyllotoxin evokes increase of intracellular Ca2+ concentrations in DRG neurons[3].
isoanthricin
Ademetionine
A - Alimentary tract and metabolism > A16 - Other alimentary tract and metabolism products > A16A - Other alimentary tract and metabolism products > A16AA - Amino acids and derivatives A sulfonium betaine that is a conjugate base of S-adenosyl-L-methionine obtained by the deprotonation of the carboxy group. C26170 - Protective Agent > C275 - Antioxidant COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Physiologic methyl radical donor involved in enzymatic transmethylation reactions and present in all living organisms. It possesses anti-inflammatory activity and has been used in treatment of chronic liver disease. (From Merck, 11th ed) [HMDB]
(5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl)methyl benzoate
[2-hydroxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
C18H22O10_5-Benzofuranpropanoic acid, 4-(beta-D-glucopyranosyloxy)-6-methoxy
C18H22O10_5-Benzofuranpropanoic acid, 6-(beta-D-glucopyranosyloxy)-7-methoxy
(5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl)methyl benzoate
BROMO-3-HYDROXY-4-(SUCCIN-2-YL)-CARYOLANE gamma-LACTONE
(5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl)methyl benzoate [IIN-based on: CCMSLIB00000848473]
[2-hydroxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate [IIN-based on: CCMSLIB00000848893]
[2-hydroxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate [IIN-based on: CCMSLIB00000848892]
[2-hydroxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate [IIN-based: Match]
(5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl)methyl benzoate [IIN-based: Match]
(5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl)methyl benzoate_major
BROMO-3-HYDROXY-4-(SUCCIN-2-YL)-CARYOLANE gamma-LACTONE_major
S-Adenosylmethionine
S-Adenosyl-DL-methionine is a derivative of Ademetionine (HY-B0617). Ademetionine is an intermediate metabolite of methionine[1].
Cys Cys Ser Ser
Cys Gly Gly Tyr
Cys Gly Tyr Gly
Cys Ser Cys Ser
Cys Ser Ser Cys
Cys Tyr Gly Gly
Gly Cys Gly Tyr
Gly Cys Tyr Gly
Gly Gly Cys Tyr
Gly Gly Tyr Cys
Gly Tyr Cys Gly
Gly Tyr Gly Cys
Ser Cys Cys Ser
Ser Cys Ser Cys
Ser Ser Cys Cys
Tyr Cys Gly Gly
Tyr Gly Cys Gly
Tyr Gly Gly Cys
BROMO-3-HYDROXY-4- (SUCCIN-2-YL)-CARYOLANE γ-LACTONE
5-(3,4-dihydroxyphenyl)-gamma-valerolactone glucuronide
Taraxacoside
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer
Zearalenone 4-sulfate
Picraquassioside A
Methyl 18-bromo-9R-hydroxy-12,13-trans-epoxy-10E,15Z-octadecadien-17-ynoate
Methyl 18-bromo-9R-hydroxy-12,13-trans-epoxy-10E,15Z-octadecadien-17-ynoate
Thiourea, N-[2-(1H-benzimidazol-2-yl)ethyl]-N-(2-chlorophenyl)-N-cyclopentyl- (9CI)
(E)-1,4,5,6-tetrahydro-1-methyl-2-[2-(2-thienyl)vinyl]pyrimidine citrate (1:1)
2-(4-BOC-PIPERAZINYL)-2-(3-BROMO-PHENYL)ACETIC ACID
Finafloxacin
A quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, 7 and 8 by cyclopropyl, fluoro, hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl and cyano groups respectively; an antibiotic used for treatment of acute otitis externa (swimmers ear) caused by the bacteria Pseudomonas aeruginosa and Staphylococcus aureus. D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors
N1,N1-Bis(4-aminophenyl)benzene-1,4-diamine trihydrochloride
2-METHOXY-4-(2-NITROVINYL)PHENYL-2-ACETAMIDO-2-DEOXY-BETA-GLUCOPYRANOSIDE
Safinamide Mesylate
C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent C471 - Enzyme Inhibitor > C667 - Monoamine Oxidase Inhibitor
Omarigliptin
C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C98086 - Dipeptidyl Peptidase-4 Inhibitor C471 - Enzyme Inhibitor > C783 - Protease Inhibitor
2-(4-Boc-piperazinyl)-α-(4-bromo-phenyl)acetic acid
2-(4-Boc-piperazinyl)-α-(2-bromo-phenyl)acetic acid
2,3,4,6-tetra-o-acetyl-1-azido-1-deoxy-alpha-d-galactopyranosyl cyanide
Methanone, (3,5-dimethyl-4-isoxazolyl)[4-[2-nitro-4-(trifluoromethyl)phenyl]-1-piperazinyl]-
(Z)-4-(benzo[d][1,3]dioxol-5-ylmethyl)-3-(3,4,5-triMethoxybenzylidene)dihydrofuran-2(3H)-one
DIFLOMOTECAN
C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor > C1748 - Topoisomerase Inhibitor
Benzo1,2-b:4,5-bdifuran-2,6-dione, 3-phenyl-7-(4-propoxyphenyl)-
Thiourea, N-[2-(1H-benzimidazol-2-yl)ethyl]-N-(4-chlorophenyl)-N-cyclopentyl- (9CI)
Thiourea, N-[2-(1H-benzimidazol-2-yl)ethyl]-N-(3-chlorophenyl)-N-cyclopentyl- (9CI)
ODM-201
L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BB - Anti-androgens C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C146993 - Androgen Receptor Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C242 - Anti-Androgen
(R)-2-[4-(2-fluorobenzyloxy)benzylamino]propanamide methanesulfonate
Chloro(crotyl)(tri-tert-butylphosphine)palladium(II)
tert-butyl 4-(3-bromo-5-methoxycarbonylphenyl)piperazine-1-carboxylate
8-(4-ethoxyphenyl)-2-methyl-4,7-dioxo-5-phenyl-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
1-(2,3,4,6-TETRA-O-ACETYL-B-D-GLUCOPYRANOSYL)IMIDAZOLE
(S)-1-(1-(4-Chloro-2-methoxyphenyl)-5-fluoro-1,9-dihydrospiro[cyclopropane-1,4-pyrido[3,4-b]indol]-2(3H)-yl)ethan-1-one
(3S)-4-{[4-(But-2-ynyloxy)phenyl]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide
5,7,3-Trihydroxy-3,5-dimethoxy-2-(3-methylbut-2-enyl)flavone
A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 3, methoxy groups at positions 3 and 5 and a prenyl group at position 2. Isolated from Tabernaemontana macrocarpa, it exhibits inhibitory activity against breast cancer resistance protein.
Ethyl 3-({[(benzyloxy)imino]methyl}amino)-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxylate
4-Amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylthio]-5-pyrimidinecarboxylic acid ethyl ester
4-[butyl(methyl)sulfamoyl]-N-[5-[(methylthio)methyl]-1,3,4-oxadiazol-2-yl]benzamide
7-(2,5-Dimethoxyphenyl)-5-(trifluoromethyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid ethyl ester
(5z)-5-[(5-Ethyl-2-Furyl)methylene]-2-{[(S)-(4-Fluorophenyl)(1h-Tetrazol-5-Yl)methyl]amino}-1,3-Thiazol-4(5h)-One
Idalopirdine
D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist
S-Adenosyl-DL-methionine
S-Adenosyl-DL-methionine is a derivative of Ademetionine (HY-B0617). Ademetionine is an intermediate metabolite of methionine[1].
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide
5-(3,4-dihydroxyphenyl)-gamma-valerolactone glucuronide is a cocoa metabolite from gut microflora. It is found in urine.
2-[8-(Bromomethyl)-4,4-dimethyl-13-oxo-14-oxatetracyclo[6.6.1.01,11.02,5]pentadecan-12-yl]acetic acid
Bacillithiol
A thiol that is the alpha-anomeric glycoside of L-cysteinyl-D-glucosamine with L-malic acid.
(4S,4aS,12aS)-4-amino-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
(2R)-{(3S)-3-[(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}(4-hydroxyphenyl)acetate
[3-[2-(2-Acetylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]phosphonic acid
(2R)-2-[(3S)-3-[[(2E)-2-hydroxyimino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidin-1-yl]-2-(4-hydroxyphenyl)acetate
3-O-sinapoylquinic acid
A cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 3-hydroxy group of (-)-quinic acid.
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
2-[(2-propyl-4-quinazolinyl)thio]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
[4-(2-Methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]-thiophen-2-ylmethanone
2-(4-methoxyphenyl)-N-[4-(2-pyrimidinylsulfamoyl)phenyl]acetamide
4-(1-Naphthylmethoxy)benzaldehyde (5-nitro-2-pyridinyl)hydrazone
4-[[Oxo-(1-phenyl-3-pyridin-4-yl-4-pyrazolyl)methyl]amino]benzoic acid methyl ester
7-(2,3-Dimethoxyphenyl)-5-(trifluoromethyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid ethyl ester
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]amino]benzenesulfonamide
N-(2-hydroxy-5-nitrobenzylidene)-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarbohydrazide
(-)-6,8-Dihydroxy-5-methoxy-3-methylisocoumarin 6-O-(4-O-methyl-beta-D-glucopyranoside)
A natural product found in Conoideocrella tenuis.
(5Z,11R)-3-[(4-chlorophenyl)methyl]-11-phenyl-1-oxa-3,10-diazacyclododec-5-ene-2,9-dione
(2R,3R,4S)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
(2S,3R,4S)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
(2S,3S,4R)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
methyl 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoate
(2S,3R,4R)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
(2R,3S,4S)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
6-[2-(Acetyloxymethyl)-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
6-(3,4-Dihydroxy-6-methyl-5-oxooxan-2-yl)-5,7-dihydroxy-2-phenylchromen-4-one
[2-hydroxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4-amino-4-de(dimethylamino)anhydrotetracycline zwitterion
A zwtterion obtained by transfer of a proton from the 2-hydroxy to the primary amino group of 4-amino-4-de(dimethylamino)anhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
5-(3,4-dihydroxyphenyl)-gamma-valerolactone-3-O-glucuronide
4-methoxy-N-(2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzohydrazide
5-(3,5-Dihydroxyphenyl)-gamma-valerolactone-O-glucuronide-O-methyl
5-(3,4-Dihydroxyphenyl)-gamma-valerolactone-4-O-methyl-3-O-glucuronide
5-(3,4-Dihydroxyphenyl)-gamma-valerolactone-3-O-methyl-4-O-glucuronide
4-O-sinapoylquinic acid
A cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 4-hydroxy group of (-)-quinic acid.
5-O-sinapoylquinic acid
A cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 5-hydroxy group of (-)-quinic acid.
4-amino-4-de(dimethylamino)anhydrotetracycline
A member of the class of tetracyclines that is anhydrotetracycline in which the two methyl groups attached to the nitrogen have both been replaced by hydrogen.
S-Adenosyl-4-methylthio-2-oxobutanoic acid
A sulfonium compound comprising 4-methylthio-2-oxobutanoic acid having an adenosin-5-yl group attached to the sulfur.
(1s,6r,9r,12r,13r,14r,15r,16s)-15-chloro-13,14-dihydroxy-6-[(2r)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,7-diene-4,11-dione
(3ar,4s,6ar,8s,9s,9as,9bs)-8-hydroxy-3,6-dimethylidene-2-oxo-octahydrospiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2r)-3-chloro-2-hydroxy-2-methylpropanoate
(1r,4s,5s,6s)-5-[(benzoyloxy)methyl]-5,6-dihydroxy-4-methoxycyclohex-2-en-1-yl benzoate
(10r,11s,15s)-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-12-one
16-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-12-one
5,7-dihydroxy-6-methyl-4-phenyl-8-(3-phenylprop-2-enoyl)chromen-2-one
3-(4-methoxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoic acid
methyl (9s,10e)-11-[(2s,3s)-3-[(2z)-5-bromopent-2-en-4-yn-1-yl]oxiran-2-yl]-9-hydroxyundec-10-enoate
(9r,13r)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.0²,⁷.0⁹,¹³.0¹⁷,²¹]docosa-1(22),2,4,6,15,17(21)-hexaene-10,14-dione
(7s,8s,9r)-9-(2h-1,3-benzodioxol-5-yl)-9-hydroxy-7,8-dimethyl-2h,6h,7h,8h-naphtho[1,2-d][1,3]dioxol-6-yl acetate
{3,4,5-trihydroxy-6-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-5-yl)oxy]oxan-2-yl}methyl acetate
15-chloro-8,13,14-trihydroxy-6-isopropyl-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,6-diene-4,11-dione
2,13-dimethyl 11,22-diazapentacyclo[13.7.0.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylate
(3ar,4s,6ar,8s,9s,9as,9bs)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-4-yl (2s)-2-methyloxirane-2-carboxylate
3-({[(2s,3s,4r,5r,6s)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-8-hydroxy-6-methoxyisochromen-1-one
2-({6-chloro-4a,5,7-trihydroxy-7-methyl-1h,5h,6h,7ah-cyclopenta[c]pyran-1-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
(3ar,4s,6ar,8s,9r,9as,9bs)-8-hydroxy-3,6-dimethylidene-2-oxo-octahydrospiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2s)-3-chloro-2-hydroxy-2-methylpropanoate
[(2s,3r,4r)-2-(2h-1,3-benzodioxol-5-yl)-4-(2h-1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methyl acetate
13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one
(2's,5's,6as,7s,8s,10as)-5'-(furan-3-yl)-8-methyl-3,9-dioxo-1,6a,8,10-tetrahydrospiro[naphtho[4,4a-c]furan-7,3'-oxolan]-2'-yl acetate
(1r)-5,7'-dihydroxy-10'-methoxy-2,3-dihydrospiro[indene-1,3'-phenanthro[2,1-b]furan]-2'-one
6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-7-methoxy-2-phenylchromen-4-one
9-(chloromethyl)-7,8,9-trihydroxy-3,6-dimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-4-yl 2-methylprop-2-enoate
3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,4-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
2-{[6-chloro-5,7-dihydroxy-4-(hydroxymethyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
(10s,11s,15s)-11-hydroxy-10-(6-methoxy-2h-1,3-benzodioxol-5-yl)-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-12-one
(2r,3s,4r,5r,6r)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(3r)-5-oxooxolan-3-yl]oxy}oxan-3-yl 2-(4-hydroxyphenyl)acetate
(10r,15r)-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-12-one
anhydropodorhizol
{"Ingredient_id": "HBIN016173","Ingredient_name": "anhydropodorhizol","Alias": "NA","Ingredient_formula": "C22H22O7","Ingredient_Smile": "COC1=CC(=CC(=C1OC)OC)C=C2C(COC2=O)CC3=CC4=C(C=C3)OCO4","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "1280","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
anthricin
{"Ingredient_id": "HBIN016299","Ingredient_name": "anthricin","Alias": "NA","Ingredient_formula": "C22H22O7","Ingredient_Smile": "COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O","Ingredient_weight": "398.4 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "1372","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "71045228","DrugBank_id": "NA"}
anthricin isomer
{"Ingredient_id": "HBIN016300","Ingredient_name": "anthricin isomer","Alias": "NA","Ingredient_formula": "C22H22O7","Ingredient_Smile": "COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "1373","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
