Exact Mass: 359.1685
Exact Mass Matches: 359.1685
Found 500 metabolites which its exact mass value is equals to given mass value 359.1685,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Etoxazole
CONFIDENCE standard compound; INTERNAL_ID 1180; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10356; ORIGINAL_PRECURSOR_SCAN_NO 10354 CONFIDENCE standard compound; INTERNAL_ID 1180; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10360; ORIGINAL_PRECURSOR_SCAN_NO 10358 CONFIDENCE standard compound; INTERNAL_ID 1180; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10425; ORIGINAL_PRECURSOR_SCAN_NO 10424 CONFIDENCE standard compound; INTERNAL_ID 1180; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10345; ORIGINAL_PRECURSOR_SCAN_NO 10344 CONFIDENCE standard compound; INTERNAL_ID 1180; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10415; ORIGINAL_PRECURSOR_SCAN_NO 10413 CONFIDENCE standard compound; INTERNAL_ID 1180; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10391; ORIGINAL_PRECURSOR_SCAN_NO 10390 D010575 - Pesticides > D056810 - Acaricides D016573 - Agrochemicals
Capecitabine
Capecitabine is an orally-administered chemotherapeutic agent used in the treatment of metastatic breast and colorectal cancers. Capecitabine is a prodrug, that is enzymatically converted to fluorouracil (antimetabolite) in the tumor, where it inhibits DNA synthesis and slows growth of tumor tissue. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BC - Pyrimidine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite CONFIDENCE standard compound; EAWAG_UCHEM_ID 2845 D009676 - Noxae > D000963 - Antimetabolites D000970 - Antineoplastic Agents Capecitabine is an oral proagent that is converted to its active metabolite, 5-FU, by thymidine phosphorylase.
Grepafloxacin
Grepafloxacin hydrochloride (Raxar®, Glaxo Wellcome) is an oral broad-spectrum quinoline antibacterial agent used to treat bacterial infections. Grepafloxacin was withdrawn in the United States due to its side effect of lengthening the QT interval on the electrocardiogram, leading to cardiac events and sudden death. [Wikipedia] J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials > J01MA - Fluoroquinolones 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 ATC code: J01MA11
Enrofloxacin
Enrofloxacin is a veterinary antibacterial agent, used in poultry. Enrofloxacin is a fluoroquinolone antibiotic sold by the Bayer Corporation under the trade name Baytril(r). Enrofloxacin is currently FDA-approved for treatment of individual pets and domestic animals in the United States. In September 2005, the FDA withdrew approval of Baytril for use in water to treat flocks of poultry, as this practice was noted to promote the evolution of fluoroquinolone-resistant strains of the bacterium Campylobacter, a human pathogen. Fluoroquinolones such as ciprofloxacin are widely used in the treatment of human disease. Enrofloxacin is a synthetic chemotherapeutic agent from the class of the fluoroquinolone carboxylic acid derivatives. It has antibacterial activity against a broad spectrum of Gram-negative and Gram-positive bacteria. Its mechanism of action is not thoroughly understood, but it is believed to act by inhibiting bacterial DNA gyrase (a type-II topoisomerase), thereby preventing DNA supercoiling and DNA synthesis. It is a bactericidal agent. The bactericidal activity of enrofloxacin is concentration dependent, with susceptible bacteria cell death occurring within 20-30 minutes of exposure. Enrofloxacin has demonstrated a significant post-antibiotic effect for both Gram-negative and Gram-positive bacteria and is active in both stationary and growth phases of bacterial replication. http://www.fda.gov/cvm/Documents/baytrilDDL.pdf is a broken lin D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic
N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid
Norendoxifen
Norendoxifen is a metabolite of tamoxifen. Tamoxifen is an antagonist of the estrogen receptor in breast tissue via its active metabolite, hydroxytamoxifen. In other tissues such as the endometrium, it behaves as an agonist, and thus may be characterized as a mixed agonist/antagonist. Tamoxifen is the usual endocrine therapy for hormone receptor-positive breast cancer in pre-menopausal women, and is also a standard in post-menopausal women although aromatase inhibitors are also frequently used in that setting. (Wikipedia)
5-Hydroxydec-6-enedioylcarnitine
5-Hydroxydec-6-enedioylcarnitine is an acylcarnitine. More specifically, it is an 5-hydroxydec-6-enedioic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. 5-Hydroxydec-6-enedioylcarnitine is therefore classified as a medium chain AC. As a medium-chain acylcarnitine 5-Hydroxydec-6-enedioylcarnitine is somewhat less abundant than short-chain acylcarnitines. These are formed either through esterification with L-carnitine or through the peroxisomal metabolism of longer chain acylcarnitines (PMID: 30540494). Many medium-chain acylcarnitines can serve as useful markers for inherited disorders of fatty acid metabolism. Carnitine octanoyltransferase (CrOT, EC:2.3.1.137) is responsible for the synthesis of all medium-chain (MCAC, C5-C12) and medium-length branched-chain acylcarnitines in peroxisomes (PMID: 10486279). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
5-Hydroxydec-7-enedioylcarnitine
5-Hydroxydec-7-enedioylcarnitine is an acylcarnitine. More specifically, it is an 5-hydroxydec-7-enedioic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. 5-Hydroxydec-7-enedioylcarnitine is therefore classified as a medium chain AC. As a medium-chain acylcarnitine 5-Hydroxydec-7-enedioylcarnitine is somewhat less abundant than short-chain acylcarnitines. These are formed either through esterification with L-carnitine or through the peroxisomal metabolism of longer chain acylcarnitines (PMID: 30540494). Many medium-chain acylcarnitines can serve as useful markers for inherited disorders of fatty acid metabolism. Carnitine octanoyltransferase (CrOT, EC:2.3.1.137) is responsible for the synthesis of all medium-chain (MCAC, C5-C12) and medium-length branched-chain acylcarnitines in peroxisomes (PMID: 10486279). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
5-Hydroxydec-8-enedioylcarnitine
5-Hydroxydec-8-enedioylcarnitine is an acylcarnitine. More specifically, it is an 5-hydroxydec-8-enedioic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. 5-Hydroxydec-8-enedioylcarnitine is therefore classified as a medium chain AC. As a medium-chain acylcarnitine 5-Hydroxydec-8-enedioylcarnitine is somewhat less abundant than short-chain acylcarnitines. These are formed either through esterification with L-carnitine or through the peroxisomal metabolism of longer chain acylcarnitines (PMID: 30540494). Many medium-chain acylcarnitines can serve as useful markers for inherited disorders of fatty acid metabolism. Carnitine octanoyltransferase (CrOT, EC:2.3.1.137) is responsible for the synthesis of all medium-chain (MCAC, C5-C12) and medium-length branched-chain acylcarnitines in peroxisomes (PMID: 10486279). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
6-Hydroxydec-6-enedioylcarnitine
6-Hydroxydec-6-enedioylcarnitine is an acylcarnitine. More specifically, it is an 6-hydroxydec-6-enedioic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. 6-Hydroxydec-6-enedioylcarnitine is therefore classified as a medium chain AC. As a medium-chain acylcarnitine 6-Hydroxydec-6-enedioylcarnitine is somewhat less abundant than short-chain acylcarnitines. These are formed either through esterification with L-carnitine or through the peroxisomal metabolism of longer chain acylcarnitines (PMID: 30540494). Many medium-chain acylcarnitines can serve as useful markers for inherited disorders of fatty acid metabolism. Carnitine octanoyltransferase (CrOT, EC:2.3.1.137) is responsible for the synthesis of all medium-chain (MCAC, C5-C12) and medium-length branched-chain acylcarnitines in peroxisomes (PMID: 10486279). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
5-Hydroxydec-5-enedioylcarnitine
5-Hydroxydec-5-enedioylcarnitine is an acylcarnitine. More specifically, it is an 5-hydroxydec-5-enedioic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. 5-Hydroxydec-5-enedioylcarnitine is therefore classified as a medium chain AC. As a medium-chain acylcarnitine 5-Hydroxydec-5-enedioylcarnitine is somewhat less abundant than short-chain acylcarnitines. These are formed either through esterification with L-carnitine or through the peroxisomal metabolism of longer chain acylcarnitines (PMID: 30540494). Many medium-chain acylcarnitines can serve as useful markers for inherited disorders of fatty acid metabolism. Carnitine octanoyltransferase (CrOT, EC:2.3.1.137) is responsible for the synthesis of all medium-chain (MCAC, C5-C12) and medium-length branched-chain acylcarnitines in peroxisomes (PMID: 10486279). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
(2Z)-5-Hydroxydec-2-enedioylcarnitine
(2Z)-5-Hydroxydec-2-enedioylcarnitine is an acylcarnitine. More specifically, it is an (2Z)-5-hydroxydec-2-enedioic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. (2Z)-5-Hydroxydec-2-enedioylcarnitine is therefore classified as a medium chain AC. As a medium-chain acylcarnitine (2Z)-5-Hydroxydec-2-enedioylcarnitine is somewhat less abundant than short-chain acylcarnitines. These are formed either through esterification with L-carnitine or through the peroxisomal metabolism of longer chain acylcarnitines (PMID: 30540494). Many medium-chain acylcarnitines can serve as useful markers for inherited disorders of fatty acid metabolism. Carnitine octanoyltransferase (CrOT, EC:2.3.1.137) is responsible for the synthesis of all medium-chain (MCAC, C5-C12) and medium-length branched-chain acylcarnitines in peroxisomes (PMID: 10486279). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
6-Hydroxydec-7-enedioylcarnitine
6-Hydroxydec-7-enedioylcarnitine is an acylcarnitine. More specifically, it is an 6-hydroxydec-7-enedioic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. 6-Hydroxydec-7-enedioylcarnitine is therefore classified as a medium chain AC. As a medium-chain acylcarnitine 6-Hydroxydec-7-enedioylcarnitine is somewhat less abundant than short-chain acylcarnitines. These are formed either through esterification with L-carnitine or through the peroxisomal metabolism of longer chain acylcarnitines (PMID: 30540494). Many medium-chain acylcarnitines can serve as useful markers for inherited disorders of fatty acid metabolism. Carnitine octanoyltransferase (CrOT, EC:2.3.1.137) is responsible for the synthesis of all medium-chain (MCAC, C5-C12) and medium-length branched-chain acylcarnitines in peroxisomes (PMID: 10486279). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
(1-(5-Fluoropentyl)-1H-indol-3-yl)(naphthalen-1-yl)methanone
2-[(3,17-Dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid
Binfloxacin
C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic
Chlorambucil-tertiary butyl ester
D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds
Clethodim
(S)-N-Benzyl-2-((S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carboxamide
Pro-Pro-Phe
N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
6-Aethansulfinyl-3-methoxy-17-methyl-morphina-5,7-dien-4-ol|6-ethanesulfinyl-3-methoxy-17-methyl-morphina-5,7-dien-4-ol
2-Butyl-5-methoxy-7-phenyl-1H-benzo[de]isoquinoline-1,6(2H)-dione
3-O-acetylungiminorine|3-O-Acetylungminorine|ungiminorine acetate
4,6,7-Trimethoxy-5-(2-hydroperoxy-3-methyl-3-butenyl)furo[2,3-b]quinoline
(E)-1,1-dimethyl-3-(4,6,7-trimethoxyfuro[2,3-b]quinolin-5-yl)-2-propenyl hydroperoxide
4-hydroxy-3,7,8-trimethoxy-17-methyl-7,8-didehydrohasubanan-6-one
N-(3,4-Dimethoxyphenethyl)-2-(3,4-dimethoxyphenyl)acetamide
Enrofloxacin
A quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid substituted by an oxo group at position 4, a fluoro group at position 6, a cyclopropyl group at position 1 and a 4-ethylpiperazin-1-yl group at position 7. It is a veterinary antibacterial agent used for the treatment of pets. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic CONFIDENCE standard compound; INTERNAL_ID 1029 CONFIDENCE standard compound; INTERNAL_ID 4096 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3667
Capecitabine
L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BC - Pyrimidine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D009676 - Noxae > D000963 - Antimetabolites D000970 - Antineoplastic Agents CONFIDENCE standard compound; INTERNAL_ID 2353 INTERNAL_ID 2353; CONFIDENCE standard compound CONFIDENCE standard compound; INTERNAL_ID 2140 CONFIDENCE standard compound; INTERNAL_ID 8343 CONFIDENCE standard compound; INTERNAL_ID 4129 Capecitabine is an oral proagent that is converted to its active metabolite, 5-FU, by thymidine phosphorylase.
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate
http://casmi-contest.org/challenges-cat1-2.shtml; CASMI2012 LC Challenge 16
Etoxazole
D010575 - Pesticides > D056810 - Acaricides D016573 - Agrochemicals
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Enroxil
D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic
(S)-1,2,3,4-tetrahydro-1-phenylisoquinoline D-(-)-tartrate
2-BOC-5-(2-ISOPROPYLAMINO-THIAZOL-4-YL)-ISOINDOLINE
(2S)-2-[bis(3,5-dimethylphenyl)-methoxymethyl]pyrrolidine,hydrochloride
5-Deoxy-5-fluoro-N-[(2-methylbutoxy)carbonyl]cytidine
TRANS-1-(TERT-BUTOXYCARBONYL)-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRROLIDINE-3-CARBOXYLIC ACID
Urea, N-[2-[(3-cyano-8-methyl-2-quinolinyl)amino]ethyl]-N-(phenylmethyl)- (9CI)
Urea, N-[2-[(3-cyano-8-methyl-2-quinolinyl)amino]ethyl]-N-(4-methylphenyl)- (9CI)
Urea, N-[2-[(3-cyano-8-methyl-2-quinolinyl)amino]ethyl]-N-(2-methylphenyl)- (9CI)
Urea, N-[2-[(3-cyano-6-methyl-2-quinolinyl)amino]ethyl]-N-(phenylmethyl)- (9CI)
2-((TERT-BUTYLDIMETHYLSILYLOXY)METHYL)-6-((TRIMETHYLSILYL)ETHYNYL)FURO[3,2-B]PYRIDINE
1-phenyl-N-[2-(9H-thioxanthen-9-yl)ethyl]propan-2-amine
(4-(N-(2-((TERT-BUTYLDIMETHYLSILYL)OXY)ETHYL)SULFAMOYL)PHENYL)BORONIC ACID
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3,4-dihydroxy-2(5H)-furanone - 1 ,1-diphenylmethanamine (1:1) (non-preferred name)
Piperidolate hydrochloride
C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent Piperidolate hydrochloride is an antimuscarinic, inhibits intestinal cramp induced by acetylcholine (rats and dogs).
ETHYL 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-(PIPERAZIN-1-YL)-1,4-DIHYDROQUINOLINE-3-CARBOXYLATE
7-(3-Aminoazepan-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
1-BOC-4-[CARBOXY-(1H-INDOL-2-YL)-METHYL]-PIPERAZINE
[5-(4-methylpiperazin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
captodiame
N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BB - Diphenylmethane derivatives C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent
BENZENEACETAMIDE,N-[2-(3,4-DIMETHOXYPHENYL)ETHYL]-3,4-DIMETHOXY-, ION(1-) (9CI)
3-(4-BOC-PIPERAZIN-1-YL-METHYL)-5-TRIFLUOROMETHYLANILINE
2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
Oxodipine
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
6,7-Didehydro-8β,10β-epoxy-3,4,7-trimethoxy-17-methylhasubanan-8-ol
PIFZER CALCIUM-SENSING PARATHYROID HORMONE RECEPTORS ANTAGONISTS
2-[2-(2-ethoxypyridin-3-yl)oxyethoxy]-3-(2-methylpiperazin-1-yl)pyrazine
(3-BOC-AMINO-PIPERIDIN-1-YL)-(1H-INDOL-2-YL)-ACETICACID
2-(7-Amino-1-isoquinolinyl)imidodicarbonic acid 1,3-bis(1,1-dimethylethyl) ester
2,4-Diphenyl-6-(4,4,5,5-tetramethyl-[1,3,2] dioxaborolan-2-yl)-[1,3,5]triazine
4-[2-(1,3-DIHYDRO-1,3DIOXO-2H-ISOINDOL-YL)ETHYL]-1-PIPERAZINECARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER
4-((2S)PYRROLIDIN-2-YL)-1,2-BIS(PHENYLMETHOXY)BENZENE
1-Piperidinepropanoic acid, 4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-, ethyl ester, (3R,4R)-
(4-BENZYLPIPERAZIN-1-YL)PIPERIDIN-4-YL-METHANONE DIHYDROCHLORIDE
tert-Butyl 4-((3-(trifluoromethyl)phenoxy)methyl)piperidine-1-carboxylate
5-Deoxy-5-fluoro-N4-(isopentyloxycarbonyl)cytidine
5′-Deoxy-5-fluoro-N4-(isopentyloxycarbonyl)cytidine is an impurity in the synthesis of Capecitabine (HY-B0016)[1].
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate
(3S,4R)-1-(TERT-BUTOXYCARBONYL)-4-(4-(TRIFLUOROMETHYL)PHENYL)PYRROLIDINE-3-CARBOXYLIC ACID
4-(4-BOC-PIPERAZIN-1-YL-METHYL)-2-TRIFLUOROMETHYLANILINE
Florbetaben F-18
V - Various > V09 - Diagnostic radiopharmaceuticals > V09A - Central nervous system C1446 - Radiopharmaceutical Compound > C2124 - Radioconjugate
2-({2-[(3r)-3-Aminopiperidin-1-Yl]-4-Oxoquinazolin-3(4h)-Yl}methyl)benzonitrile
Estradiol-6-cmo
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
Bufetolol hydrochloride
D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists
3-[(R)-[1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl]-hydroxymethyl]-2-methoxyphenol
Isopropyl 2-[4-(3-chlorophenyl)piperazino]nicotinate
4-[4-(4-methoxyphenyl)piperazino]-5H-pyrimido[5,4-b]indole
3-[(S)-[1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl]-hydroxymethyl]-2-methoxyphenol
[1-acetyl-3,6-bis(tert-butylsulfanyl)-3,6-dihydro-2H-pyridin-2-yl] acetate
N-[(2R)-2-{[(2S)-2-(1,3-Benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide
9-Butyl-8-(2,5-dimethoxy-benzyl)-2-fluoro-9H-purin-6-ylamine
[(3,7,11-Trimethyl-dodeca-2,6,10-trienyloxycarbamoyl)-methyl]-phosphonic acid
Binfloxacin
C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic
N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide
3-(4-Methoxyphenyl)-6-(3-propan-2-yloxyphenyl)imidazo[1,2-a]pyrazine
1-(4-Piperidylmethyl)-3-(3-quinolyl)pyrazolo[3,4-d]pyrimidin-4-amine
7-Deoxyloganate
A monocarboxylic acid anion that is the conjugate base of 7-deoxyloganic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzoxazol-3-ium
D004396 - Coloring Agents > D002232 - Carbocyanines
Leu-Leu-Asp
A tripeptide composed of two L-leucine units joined to L-aspartic acid by a peptide linkage.
Glu-Ile-Val
A tripeptide composed of L-glutamic acid, L-isoleucine and L-valine joined in sequence by peptide linkages.
Phe-Pro-Pro
A tripeptide composed of L-phenylalanine and two L-proline units joined by peptide linkages.
N-cycloheptyl-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
N-(4-acetamidophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)thio]acetamide
5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenol
1-[4-[4-(2-Methylpropoxy)phenyl]-2-thiazolyl]-4-piperidinecarboxamide
5-[1-[(3,5-Dimethoxyphenyl)methylamino]ethylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
N-[2-[(2-methylphenyl)methylthio]ethyl]-3-[(4-methylphenyl)thio]propanamide
1-(4-Chlorophenyl)-3-[[1-(4-methoxyphenyl)-3-pyrrolidinyl]methyl]urea
(3aS)-2-benzyl-10,10-dimethyl-4,9-dihydro-3aH-imidazo[1,5-b]-carboline-1,3-quinone
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methylphenyl)thio]propanamide
1-[6-Amino-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-3-butyl-1-ethylurea
N-[2-(4-Methoxy-phenyl)-6-methyl-2H-benzotriazol-5-yl]-nicotinamide
4-[[4-(Dimethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy]benzoic acid methyl ester
5-[1-[3-(4-Ethylphenoxy)propylamino]ethylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
2,4-dioxo-3-(2-oxolanylmethyl)-N-pentyl-1H-quinazoline-7-carboxamide
[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-(2-ethoxy-3-pyridinyl)methanone
N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-cyclopropyl-4-thiadiazolecarboxamide
1-ethyl-N-heptanoyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbohydrazide
(15R)-13-Benzyl-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclopentanamine
(2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile
(2S,3S,3aR,9bR)-1-[cyclobutyl(oxo)methyl]-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
(1S,9R,10R,11R)-12-acetyl-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
(2S,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile
(1R,9S,10S,11S)-12-acetyl-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide
(2R,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile
(1S,5R)-7-[4-(2-fluorophenyl)phenyl]-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.1.1]heptane
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide
(2S,3S,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile
(2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile
(2R,3R,3aS,9bS)-1-[cyclobutyl(oxo)methyl]-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
(1S,5R)-7-[4-(3-fluorophenyl)phenyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.1.1]heptane
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)propanamide
2-Trimethylsilyloxy-N-(2-(diethylamino)ethyl)-4-quinolinecarboxamide
Grepafloxacin
J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials > J01MA - Fluoroquinolones 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 ATC code: J01MA11
[1-(5-Fluoropentyl)-1H-indol-3-yl](naphthalen-1-yl)methanone
AVN-492
AVN-492 is a very specific and highly-selective antagonist with picomolar affinity to 5-HT6R (Ki=91 pM).
Lusaperidone
Lusaperidone (R107474) is an α2 adrenergic receptor antagonist with Kis of 0.13 and 0.15 nM for α2A and α2C, respectively.
4,8-dimethoxy-8-(3-methylbut-2-en-1-yl)-5h,6h,7h-furo[2,3-b]quinolin-7-yl acetate
(1s,16r,17s,18s,19s)-16-hydroxy-17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-2,4(8),9,14-tetraen-18-yl acetate
(12as,12bs)-2,3-dimethoxy-12a-(methoxycarbonyl)-5h,6h,8h,10h,11h,12h,12bh-isoindolo[1,2-a]isoquinolin-7-ium-7-olate
(1r,9s,10r)-3-hydroxy-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one
(1s,10s)-4-hydroxy-3,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one
5,7,8,11-tetramethoxy-2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-3-ium-3-olate
(1s,9r,10r)-3-hydroxy-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one
19-[(1r)-1-ethoxyethyl]-3,13,17-triazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
(1s,12s,14r)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17),15-tetraen-14-yl 3-hydroxybutanoate
3-[(3s,6s,11ar)-1,4-dihydroxy-3-[2-(methylsulfanyl)ethyl]-7-oxo-1h,2h,3h,6h,9h,10h,11h,11ah-pyrrolo[1,2-a][1,4,7]triazonin-6-yl]propanoic acid
(2e)-n-[(2r)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid
10-hydroxy-3-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxa-1-azatricyclo[5.2.1.0⁴,¹⁰]decane-2,6-dione
(1r,9r,10s)-3,6-dihydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraene-8,13-dione
4-hydroxy-3,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one
8α-ethoxyprecriwelline
{"Ingredient_id": "HBIN013626","Ingredient_name": "8\u03b1-ethoxyprecriwelline","Alias": "NA","Ingredient_formula": "C20H25NO5","Ingredient_Smile": "CCOC1C2=CC3=C(C=C2C45C=CC(CC4N(CC5O1)C)OC)OCO3","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "7413","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
acetonylevodiamine
{"Ingredient_id": "HBIN014422","Ingredient_name": "acetonylevodiamine","Alias": "NA","Ingredient_formula": "C22H21N3O2","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT14113","TCMID_id": "114","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
