mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c2)c(CO)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A homoflavonoid glycoside that is ophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is ophioglonol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as homoflavonoid glycoside, hydroxy homoflavonoid.
The molecule <smiles>C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a sulfonium compound that is the S-adenosyl derivative of L-methionine. It is an intermediate in the metabolic pathway of methionine. It has a role as a coenzyme, a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, a Mycoplasma genitalium metabolite and a cofactor. It is a conjugate acid of a S-adenosyl-L-methioninate. It is a tautomer of a S-adenosyl-L-methionine zwitterion.
The molecule <smiles>CCSC(C)CC1CC(=O)C(=C(O)C1)C(CC)=NOC\C=C\Cl</smiles> is an oxime O-ether resulting from the formal conversion ot the acyclic keto group of 5-[2-(ethylsulfanyl)propyl]-3-hydroxy-2-propionylcyclohex-2-en-1-one to the corresponding oxime with subsequent O-alkylation of the oxime by an (E)-3-chloroallyl group. It is used as a selective postemergence herbicide for the control of annual and perennial grasses in numerous crops, including alfalfa, celery, clover, conifers, cotton, cranberries, garlic, onions, ornamentals, peanuts, soybeans, strawberries, sugarbeet, sunflowers, and vegetables; the (-)-enantiomer has been reported to be more active than the (+)-enantiomer. It has the role of herbicide. It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is also related to or classified as organic sulfide . It is also related to or classified as enol . It is also related to or classified as organochlorine compound . It is also related to or classified as oxime O-ether . It is also related to or classified as cyclic ketone, beta-diketone.
The molecule <smiles>[O-]C(=O)C(=O)\C=C1OC(=O)C=C/1</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxo-3-(5-oxofuran-2-ylidene)propanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCCCC</smiles> is a phosphatidylcholine O-40:1 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (11Z)-docosenoyl respectively. It is a phosphatidylcholine O-40:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a cetoleic acid.
The molecule <smiles>C[C@@H]([C@@H](O)P(=O)(O)O)O</smiles> is a member of the class of phosphonic acids that is propylphosphonic acid substituted by hydroxy groups at positions 1 and 2 (the 1S,2S-stereoisomer). It is a member of phosphonic acids, a secondary alcohol and a glycol. It is a conjugate acid of a (1S,2S)-1,2-dihydroxypropylphosphonate(1-).
The molecule <smiles>O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3C)C4=CC(O)=C(O)C=C4)C(O)C(O)[C@H](O)C1</smiles> is 8-C-Methylquercetin 3-xyloside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN.C([C@@H](C(=O)O)N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)O</smiles> is an aspartate salt that is the diaspartate salt of pasireotide. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used for treatment of Cushing's disease. It has a role as an antineoplastic agent and a prodrug. It contains a pasireotide(2+).
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=3OC=4C(=C(O)C=5OCOC5C4)C(=O)C3OC)C=C2)C(O)=O</smiles> is Gomphrenol 3-methylether 4'-glucuronide. It is also related to or classified as beta-D-glucosiduronic acid, flavonoids.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)oc(-c3ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c3)c(CO)c4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A homoflavonoid glycoside that is ophioglonol attached to a 2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl and beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is ophioglonol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as homoflavonoid glycoside, hydroxy homoflavonoid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)N)C(=O)O</smiles> is a tripeptide composed of L-phenylalanine and two L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine and a L-proline.
The molecule <smiles>COC(=O)CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a uridine 5'-phosphate that is the 5-(2-methoxy-2-oxoethyl) derivative of uridine 5'-monophosphate. It is a uridine 5'-phosphate and a methyl ester. It derives from a uridine 5'-monophosphate.
The molecule <smiles>O1C(CC(=O)C=2C1=C(OC)C(OC)=C(OC)C2O)C3=CC=C(O)C=C3</smiles> is 5,4'-Dihydroxy-6,7,8-trimethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C([C@H](C(=O)O)N)SSC[C@H](C(=O)O)N</smiles> is the D-enantiomer of cystine. It has a role as an EC 1.2.1.12 (aspartate-semialdehyde dehydrogenase) inhibitor. It is an enantiomer of a L-cystine. It is a tautomer of a D-cystine zwitterion.
The molecule <smiles>CC(C)=CCc1cc(cc(O)c1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO</smiles> is A homoflavonoid glycoside that is 5'-prenylophioglonol attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has the role of plant metabolite. Its functional parent is ophioglonol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monosaccharide derivative, homoflavonoid glycoside, hydroxy homoflavonoid.
The molecule <smiles>C(CCC=O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is a polyunsaturated fatty acid that is arachidonic acid substituted at position 20 by an oxo group. It is a long-chain fatty acid, a polyunsaturated fatty acid and an omega-oxo fatty acid. It derives from an arachidonic acid. It is a conjugate acid of a 20-oxoarachidonate.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)CO)[O-])CO</smiles> is a 2-acylglycerophospho-(2'-acylglycerol)(1-) obtained by deprotonation of the phosphate OH group of (R,R)-bis-(2-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (R,R)-bis(2-oleoylglycero)-3-phosphate. It is an enantiomer of a (S,S)-bis-(2-oleoylglycero)-1-phosphate(1-).
The molecule <smiles>CCCCC\C=C/C\C=C/CCCC(O)=O</smiles> is A straight-chain, diunsaturated, 14-carbon long-chain fatty acid with cis-double bonds at positions C-5 and C-8. It is also related to or classified as long-chain fatty acid . It is also related to or classified as polyunsaturated fatty acid.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of trans,polycis-decaprenyl phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-arachidonoyl-gamma-aminobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-gamma-aminobutyrate. It is a conjugate base of a N-arachidonoyl-gamma-aminobutyric acid.
The molecule <smiles>C1=CC(=C(C=C1O)C(=O)O)[O-]</smiles> is a dihydroxybenzoate that is the conjugate base of 2,5-dihydroxybenzoic acid; major species at pH 7.3. It has a role as a human metabolite and a fungal metabolite. It is a conjugate base of a 2,5-dihydroxybenzoic acid.
The molecule <smiles>CC1=CN=C(C)C(C)=N1</smiles> is A member of the class of pyrazines that is pyrazine in which three hydrogens at positions 2, 3 and 5 have been replaced by methyl groups. It has the role of pheromone. It has the role of flavouring agent. It has the role of animal metabolite. It has the role of plant metabolite. It has the role of bacterial metabolite. It is also related to or classified as pyrazines.
The molecule <smiles>[H]C(=O)[C@H](O)CO</smiles> is the D-enantiomer of glyceraldehyde. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as glyceraldehyde .
The molecule <smiles>CC(C)=CCc1cc(cc(O)c1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO</smiles> is A homoflavonoid glycoside that is 5'-prenylophioglonol attached to 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 7 via glycosidic linkage. It has been isolated from the whole plant of Ophioglossum pedunculosum and exhibits anti-HBV activity. It has the role of anti-HBV agent. It has the role of plant metabolite. Its functional parent is ophioglonol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as disaccharide derivative, homoflavonoid glycoside, hydroxy homoflavonoid.
The molecule <smiles>CCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-dodecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-dodecylglycerone 3-phosphate.
The molecule <smiles>[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O</smiles> is A cephalosporin having [4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl and {(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino side groups located at positions 3 and 7 respectively. The N-phospho prodrug of ceftaroline, a broad-spectrum antibiotic active against methicillin-resistant Staphylococcus aureus (MRSA). It is used for the treatment of adults with acute bacterial skin and skin structure infections. It has the role of antimicrobial agent. It has the role of antibacterial drug. It has the role of prodrug. Its functional parent is ceftaroline. It is also related to or classified as cephalosporin .  It is also related to or classified as oxime O-ether . It is also related to or classified as iminium betaine, organic phosphoramidate, thiadiazoles, 1,3-thiazoles.
The molecule <smiles>CC(=C)CCOP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of isopentenyl phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C=C23)O)OC)CO)CO</smiles> is a lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by two hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a polyphenol and a dimethoxybenzene.
The molecule <smiles>CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N</smiles> is a substituted aniline that is benzene-1,2,4-triamine bearing ethoxycarbonyl and 4-fluorobenzyl substituents at positions N-1 and N-4 respectively. An anticonvulsant used to treat seizures associated with epilepsy in adults. It has a role as an anticonvulsant and a potassium channel modulator. It is a carbamate ester, an organofluorine compound, a substituted aniline and a secondary amino compound. It derives from a benzene-1,2,4-triamine.
The molecule <smiles>[Ca++].[H]O[H].[H]O[H].[H]OP([O-])([O-])=O</smiles> is calcium hydrogenphosphate dihydrate. It is also related to or classified as calcium salt, hydrate.
The molecule <smiles>CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]</smiles> is a member of the class of substituted anilines that is N-(pentan-3-yl)aniline bearing two additional nitro substituents at positions 2 and 6 as well as two methyl substituents at positions 3 and 4. A herbicide used to control most annual grasses and many annual broad-leaved weeds. It has a role as a herbicide, an environmental contaminant and an agrochemical. It is a substituted aniline, a secondary amino compound and a C-nitro compound.
The molecule <smiles>CC(C)=CCc1cc(cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO</smiles> is A homoflavonoid glycoside that is 5'-prenylophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is ophioglonol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as homoflavonoid glycoside, hydroxy homoflavonoid.
The molecule <smiles>O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)COC2=CC=CC=C2)C/C=C\CCCC(=O)NCC3CC3</smiles> is 16-phenoxy tetranor PGF2alpha cyclopropyl methyl amide. It is also related to or classified as prostanoid .
The molecule <smiles>C1=CC(=C(C=C1C(=O)O)Br)O</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional bromo substituent at position 3. It has a role as an algal metabolite and a bacterial xenobiotic metabolite. It is a monohydroxybenzoic acid and a member of bromobenzenes. It derives from a benzoic acid. It is a conjugate acid of a 3-bromo-4-hydroxybenzoate.
The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> is an organic cation obtained by protonation of the four free amino groups of neamine; major species at pH 7.3. It is a conjugate acid of neamine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC12C(C3C1(C(=O)NC(=O)N3[C@H]4C[C@@H]([C@H](O4)CO)O)C)N(C(=O)NC2=O)[C@H]5C[C@@H]([C@H](O5)CO)O</smiles> is a nucleoside analogue obtained by formal cyclodimerisation of thymidine. It has a role as a Mycoplasma genitalium metabolite. It is a cyclobutadipyrimidine and a nucleoside analogue.
The molecule <smiles>CC(=O)OC1=CC2=C(C=C1)C(=C(C(O2)(C)C)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC</smiles> is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2 and a 4-methoxyphenyl group at positions 3 and 4 respectively. It is an acetate ester, a member of chromenes and a monomethoxybenzene.
The molecule <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1</smiles> is the citric acid salt of fentanyl, comprising equimolar amounts of citric acid and fentanyl. A mu-opioid receptor agonist, it is a potent opioid analgesic used in the management of labour pain, postoperative pain, and chronic intractable cancer pain. It is also widely used as the analgesic component of balanced anaesthesia. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist. It is also related to or classified as citrate salt.
The molecule <smiles>CC(C)=CCc1cc(cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO</smiles> is A homoflavonoid glycoside that is ophioglonol substituted by a prenyl group at position 5' as well as 2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl and beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. Isolated from the whole plants of Ophioglossum pedunculosum, it exhibits  anti-HBV activity. It has the role of anti-HBV agent. It has the role of plant metabolite. Its functional parent is ophioglonol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as homoflavonoid glycoside, hydroxy homoflavonoid.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a 3-hydroxy-5alpha-pregnan-20-one in which the hydroxy group at position 3 has alpha-configuration. It is a metabolite of the sex hormone progesterone and used for the treatment of postpartum depression in women. It has a role as a human metabolite, an antidepressant, a GABA modulator, an intravenous anaesthetic and a sedative.
The molecule <smiles>CCCCCCCC\C=C/CCCC(O)=O</smiles> is A straight-chain, monounsaturated, 14-carbon long-chain fatty acid with a cis-double bond at position C-5. It is also related to or classified as tetradecenoic acid . It is also related to or classified as long-chain fatty acid . It is also related to or classified as monounsaturated fatty acid.
The molecule <smiles>N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an amino cyclitol glycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol (2-deoxystreptamine) in which the pro-R hydroxy group is substituted by an alpha-D-glucosyl residue. Its functional parent is 2-deoxystreptamine. It is also related to or classified as amino cyclitol glycoside.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)[C@H](CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)C=O)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2]</smiles> is a heme a and a ferroheme. It has a role as a mouse metabolite. It is a conjugate acid of a ferroheme a(2-).
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)O)OS(=O)(=O)O</smiles> is an aryl sulfate that is (2E)-3-phenylprop-2-enoic acid which is substituted by a sulfooxy group at position 4. It is produced by the seagrass Zostera marina and has very promising antifouling potential against several micro- and macrofouling organisms. It has a role as an antifouling biocide and a plant metabolite. It is an aryl sulfate and a member of cinnamic acids.
The molecule <smiles>ClCCN(CCCl)P1(=O)NCCCO1</smiles> is A phosphorodiamide that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by two 2-chloroethyl groups at the amino nitrogen atom. It has the role of alkylating agent. It has the role of antineoplastic agent. It has the role of xenobiotic. It has the role of immunosuppressive agent. It has the role of antirheumatic drug. It has the role of carcinogenic agent. It has the role of environmental contaminant. It has the role of drug allergen.  It is also related to or classified as organochlorine compound . It is also related to or classified as phosphorodiamide, nitrogen mustard.
The molecule <smiles>[H][C@@]12C[C@@H](C)CC[C@@]1([H])[C@]1(C)C(=O)C3=C(O)[C@@]4(C[C@@H](C[C@@H](C)O)C(CO)=C[C@@]4(C)C\C=C\[C@@H](C)[C@]1([H])C=C2)OC3=O</smiles> is Maklamicin, (rel)-. It has the role of metabolite. It is also related to or classified as butenolide .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(OC)=CC(OC)=C3)C4=CC(OC)=C(OC)C=C4)COC5OC(C(O)C(O)C5O)C</smiles> is Tetramethylquercetin 3-rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(O)=O.[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O</smiles> is an acetate salt obtained by reaction of ceftaroline fosamil with one equivalent of acetic acid. A prodrug for ceftaroline, used for the treatment of adults with acute bacterial skin and skin structure infections. It has the role of antimicrobial agent. It has the role of antibacterial drug. It has the role of prodrug. It is also related to or classified as acetate salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-hexacosanoyl derivative of C20 phytosphingosine. It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base . It is also related to or classified as C20 phytoceramide .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O</smiles> is a disaccharide derivative that is (S)-naringenin substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite, an antineoplastic agent and an anti-inflammatory agent. It is a disaccharide derivative, a dihydroxyflavanone, a member of 4'-hydroxyflavanones, a (2S)-flavan-4-one and a neohesperidoside. It derives from a (S)-naringenin.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)CNC(=O)CN</smiles> is a tripeptide composed of glycine, glycine and L-isoleucine residues joined in sequence. It has a role as a metabolite. It is a tautomer of a Gly-Gly-Ile zwitterion.
The molecule <smiles>N[C@H](Cc1ccccc1)C(O)=O</smiles> is the D-enantiomer of phenylalanine. It is a conjugate acid of D-phenylalaninate. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as phenylalanine .
The molecule <smiles>C[C@@H](CC1=CC=CC=C1)NC</smiles> is a member of the class of amphetamines in which the amino group of (S)-amphetamine carries a methyl substituent. It has a role as a neurotoxin, a psychotropic drug, a central nervous system stimulant, a xenobiotic and an environmental contaminant. It is a member of amphetamines and a secondary amine. It derives from a (S)-amphetamine. It is a conjugate base of a methamphetamine(1+).
The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)c3ccccc3)C=C(C(O)=O)[C@@]1(C)CC[C@H](C)[C@@]2(C)CCc1ccoc1</smiles> is 15,16-epoxy-2alpha-benzoyloxycleroda-3,13(16),14-trien-18-oic acid, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>O.CC(O)=O.[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O</smiles> is A hydrate that is the monohydrate form of ceftaroline fosamil acetate. A prodrug for ceftaroline, used for the treatment of adults with acute bacterial skin and skin structure infections. It has the role of antimicrobial agent. It has the role of antibacterial drug. It has the role of prodrug. It is also related to or classified as hydrate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of C20 3-dehydrosphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of C20 3-dehydrosphinganine. It is also related to or classified as 3-dehydrosphingoid base(1+) .
The molecule <smiles>CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC</smiles> is an organic thiophosphate that is ethyl mandelate in which the hydroxy group has been replaced by a (dimethoxyphosphorothioyl)sulfanediyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and an ethyl ester.