mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC/C=C\\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</smiles> is an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (15Z)-12-oxophyto-10,15-dienoic acid. It is an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a (15Z)-12-oxophyto-10,15-dienoic acid. It is a conjugate acid of a (15Z)-12-oxophyto-10,15-dienoyl-CoA(4-).
The molecule <smiles>CCCCCCCCCCCCCC(=O)N</smiles> is a fatty amide of myristic acid. It has a role as a human metabolite. It is a primary carboxamide and a primary fatty amide. It derives from a tetradecanoic acid.
The molecule <smiles>O[C@]12[C@@]([C@@]3([C@](OC=4OC(=CC(=O)C4[C@@H]3O)/C=C/C=C/C)(CC1)C)[H])(CCC(=O)C2(C)C)C</smiles> is Hesseltin F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(CNC(=O)N)C(=O)O</smiles> is a ureidocarboxylic acid that is 2-methylpropanoic acid substituted by a carbamoylamino group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 3-ureidoisobutyrate(1-).
The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)O)SC2)C(=O)[O-].[Na+]</smiles> is an organic sodium salt that is the sodium salt of cefamandole. It has a role as an antibacterial drug. It contains a cefamandole(1-).
The molecule <smiles>O(C1CCCCC1)C(OC2CCCCC2)N(C)C</smiles> is N,N-Dimethylformamide dicyclohexyl acetal. It is also related to or classified as organic hydroxy compound, organic amino compound.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(O)SC)O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-(methylthio)propanoyl; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-3-(methylthio)propanoyl-CoA.
The molecule <smiles>[H]C(=O)CC</smiles> is an aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals. It has the role of Escherichia coli metabolite.  It is also related to or classified as alpha-CH2-containing aldehyde . It is also related to or classified as propanals.
The molecule <smiles>C1CCC2(C1)CC(=O)N(C(=O)C2)CCCC[NH+]3CCN(CC3)C4=NC=CC=N4</smiles> is an ammonium ion resulting from the addition of a proton to the piperazine nitrogen that is not attached to the pyrimidinyl group. The major species at pH 7.3. It is a conjugate acid of a buspirone.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(5R,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOCCOCCO</smiles> is a primary alcohol that is ethanol substituted by a 2-ethoxyethoxy group at position 2. It has a role as a protic solvent. It is a diether, a primary alcohol and a hydroxypolyether. It derives from a diethylene glycol.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)O)/C)/C)/C)/C)/C)C</smiles> is a dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a hexaprenyl group at the 3-position. It has a role as a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hexaprenyl-4,5-dihydroxybenzoate.
The molecule <smiles>O1[C@@]([C@@H]([C@@H](CO)O)O)([C@H](O)[C@@H](O)C[C@]1(C([O-])=O)O)[H]</smiles> is A carbohydrate acid derivative anion obtained by deprotonation of the carboxy group of 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid. It has the role of bacterial metabolite.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>C1=C(NC=N1)[N+](=O)[O-]</smiles> is a C-nitro compound that is imidazole bearing a nitro substituent at position 5. It is a member of imidazoles and a C-nitro compound.
The molecule <smiles>[H]P([O-])(=O)OP([H])([O-])=O</smiles> is A divalent inorganic anion obtained by removal of both protons from diphosphonic acid. It is also related to or classified as phosphorus oxoanion, divalent inorganic anion.
The molecule <smiles>Oc1ccc(cc1C([O-])=O)\N=N\c1ccc(cc1)C(=O)NCCC([O-])=O</smiles> is the dianion of balsalazide. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O</smiles> is n-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2; it is a minor component of body fluids although abundant in sialuria.
The molecule <smiles>[C@@]1(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC(O)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@@H]5O[C@@H]([C@@H]([C@@H]([C@H]5O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A D-tagatopyranose with a beta-configuration at the anomeric center. It is also related to or classified as D-tagatopyranose .
The molecule <smiles>CC[NH+](CCCC(C)NC1=C2C=CC(=CC2=[NH+]C=C1)Cl)CCO</smiles> is a quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug hydroxychloroquine. It is the major species at pH 7.3. It is a quinolinium ion and a tertiary ammonium ion. It is a conjugate acid of a hydroxychloroquine.
The molecule <smiles>C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C41H47NO19 originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a member of furans, a macrocyclic lactone, an organic heteropentacyclic compound and a pyridine alkaloid.
The molecule <smiles>CO[C@H](CO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)[C@@H]2[C@@H]([C@@H](C[C@@](O2)(C(=O)O)O)O)O</smiles> is a disaccharide derivative consisting of a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl residue and a 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranonosyl joined via an alpha-(2->8)-linkage. It has a role as an antigen.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 2-amino-2-deoxy-D-gluconic acid. It has the role of bacterial metabolite. Its functional parent is D-gluconate. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>CC1(CCC=C(C1)[C@H]2CCC(=CC2)C(=O)O)C</smiles> is a sesquiterpene phytoalexin that is (S)-beta-macrocarpene in which the methyl group that is attached to a double bond has undergone formal oxidation to give the corresponding carboxylic acid. It is produced by maize (Zea mays) to provide biochemical protection against fungal infection. It is an alpha,beta-unsaturated monocarboxylic acid and a sesquiterpene phytoalexin. It derives from a (S)-beta-macrocarpen-15-ol. It is a conjugate acid of a zealexin A1(1-).
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=C(O)C=C3)C=CC(O)=C2O</smiles> is 7,8,4'-Trihydroxy-3-methoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C(C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N)CC(=O)O</smiles> is an icosanoid that is leukotriene E4 in which the non-conjugated double bond has been reduced to a single bond and four methylene groups have been lost from the resulting carboxyalkyl chain. It has a role as a metabolite. It is a secondary alcohol, a tricarboxylic acid, a L-cysteine thioether, an icosanoid and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCCCC(=O)O</smiles> is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 10,11-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoate.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a dodecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked two N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear tetrasaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-beta-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CCCCCCCC[N+](C)(C)C.[Br-]</smiles> is a quarternary ammonium salt whose basic unit comprises an octyltrimethylammonium cation and a bromide anion. It is a quaternary ammonium salt and a bromide salt. It contains an octyltrimethylammonium ion.
The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@]3(C[C@H](O)[C@@H](O)[C@@](O3)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[H]C(=O)C([H])=C([H])C(C([O-])=O)=C(N)C([O-])=O</smiles> is 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as alpha-amino-acid anion, oxo dicarboxylate.
The molecule <smiles>C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is an N-methyl-L-alpha-amino acid zwitterion derived from N(alpha)-methyl-L-tryptophan. It is also related to or classified as N-methyl-L-alpha-amino acid zwitterion .
The molecule <smiles>C[C@H]1[C@@H]2CC(=O)C3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)OC)C</smiles> is an ergostanoid that is the methyl ester of zhankuic acid A. It has been isolated from the fruiting bodies of Taiwanofungus camphoratus. It has a role as a plant metabolite. It is an ergostanoid, a 3-oxo steroid, a 7-oxo steroid, an 11-oxo steroid and a steroid ester. It derives from a zhankuic acid A.
The molecule <smiles>O1C(C(OC(=O)C)C2=CC=CC=C2)=CC(=O)C(C(=O)NC(=O)CC(C)C)=C1</smiles> is Berkeleyamide B. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC[C@H](CO)/C=C(/C)\\[C@H]1C[C@@H](C[C@H](C([C@]2([C@H]([C@H](C[C@H](O2)C[C@@H]([C@H](C(=O)O1)O)OC)OC)O)O)(C)C)O)OC</smiles> is a macrolide that is a novel secondary metabolite isolated from a New Zealand marine sponge, Mycale hentscheli. It has a role as a marine metabolite, an antimitotic, a microtubule-stabilising agent and an antineoplastic agent. It is a macrolide, a cyclic hemiketal, an ether, an organic heterobicyclic compound, a secondary alcohol and a primary alcohol.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC(C)C)C(=C2C)C=C</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of 12-ethyl-8-isobutyl-3-vinylbacteriochlorophyllide d, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylethanolamine 34:2 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>O1C=2C(=C(O)C(=C(OC)C2)CC=O)C(=O)C=C1C3=CC=CC=C3</smiles> is Hoslundal. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O[C@@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A D-arabinopyranose with beta-configuration at the anomeric position. It is also related to or classified as D-arabinopyranose .
The molecule <smiles>C[C@H](c1ccccc1)n1cncc1C(O)=O</smiles> is ethylbenzene in which the pro-R alpha-hydrogen is substituted by the nitrogen at the 1 position of 1H-imidazole-5-carboxylic acid. Its ethyl ester, etomidate, is used as an intravenous anaesthetic. It is also related to or classified as imidazolyl carboxylic acid.
The molecule <smiles>CC(C)(C)C1=C(C=CC(=C1)OC)O</smiles> is an aromatic ether that is 4-methoxyphenol in which one of the hydrogens ortho- to the phenolic hydroxy group is replaced by a tert-butyl group. It has a role as an antioxidant and a human xenobiotic metabolite. It is a member of phenols and an aromatic ether.
The molecule <smiles>ClC(Cl)(C)C([O-])=O</smiles> is 2,2-Dichloropropanoate. It is also related to or classified as organohalogen compound . It is also related to or classified as carboxylic acid .
The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)C1=C(C=C(C=C1)[NH2+]CC2=CN=CN2)C3=CC=CC4=CC=CC=C43</smiles> is an organic cation obtained by protonation of GGTI-2133 free base. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a GGTI-2133 free base.
The molecule <smiles>COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3CC[C@@H]4OC(=O)C[C@]4(C1)[C@@H]23</smiles> is Apodine. It is also related to or classified as methyl ester . It is also related to or classified as carbazoles.
The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)C4OC(C(O)C(C4)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(N(C)C)C)C)=O)C8(OC8C)C</smiles> is Altromycin D. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a linear pentasaccharide consisting of an alpha-D-mannose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), joined by sequential (1->2), (1->3), (1->3) and (1->3) linkages.
The molecule <smiles>S(CCC(F)=C(F)F)(C1=NC=C(S1)Cl)(=O)=O</smiles> is A member of the class of 1,3-thiazoles carrying 3,4,4-trifluorobut-3-ene-1-sulfonyl and chloro substituents at positions 2 and 5 respectively. A nematicide that is effective against a number of plant parasitic nematodes in a range of agricultural and horticultural crops. It has the role of nematicide. It has the role of agrochemical. It is also related to or classified as sulfone . It is also related to or classified as 1,3-thiazoles, organochlorine pesticide, organofluorine pesticide, olefinic compound.
The molecule <smiles>O(CC1=CC=C(OC)C=C1)C(=O)CC2=CC=CC=C2</smiles> is 4-Methoxybenzyl phenylacetate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C[C@H]1CC[C@H]2[C@H](CC[C@H]([C@@H]2C1)C(C)C)C</smiles> is a sesquiterpene consisting of decalin having two methyl substituents at the 1- and 6-positions, an isopropyl substituent at the 4-position and (1S,4S,4aS,6S,8aS)-configuration. It is a terpenoid fundamental parent and a sesquiterpene.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is dianion of 1-palmitoyl-sn-glycerol 3-phosphate arising from deprotonation of both OH groups of the phosphate. It is a 1-palmitoylglycerol 3-phosphate(2-) and a 1-acyl-sn-glycerol 3-phosphate(2-). It is a conjugate base of a 1-palmitoyl-sn-glycerol 3-phosphate.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCCS([O-])(=O)=O)C)[H])[H])C)[H])C</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonic acid. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CN(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)CC(=O)C4=CC=C(C=C4)Cl</smiles> is a dibenzoazepine, a member of monochlorobenzenes, a tertiary amino compound and an aromatic ketone. It has a role as an antidepressant.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)O)O</smiles> is an N-hydroxydocosadienoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (13Z,16Z)-3-hydroxydocosa-13,16-enoyl. It has a role as a human urinary metabolite.
The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@]3(C[C@H](O)[C@@H](O)[C@@](O3)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)(=O)O)[C@H]([C@H]2O)O)=O)N</smiles> is A CMP-sugar having 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid as the sugar component. It has the role of bacterial metabolite. Its functional parent is 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid. It is a conjugate acid of CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonate(2-). It is also related to or classified as CMP-sugar .
The molecule <smiles>C1COCCN1CC2CN(C(=O)O2)/N=C/C3=CC=C(O3)[N+](=O)[O-]</smiles> is an oxazolidinone that is 1,3-oxazolidin-2-one substituted at position 1 by a (5-nitro-2-furyl)methylene]amino group and at position 5 by a morpholin-4-ylmethyl group. An antibacterial formerly used oraly but withdrawn due to toxicity, it is used topically (as the hydrochloride salt) for treatment of ear disorders. It has a role as an antibacterial drug. It is a C-nitro compound, a member of furans, a member of morpholines and an oxazolidinone.
The molecule <smiles>COC1=C(C(=C(C(=C1C(=O)/C=C/C2=CC=C(C=C2)OCC3=CC=CC=C3)O)OC)OC)OC</smiles> is a member of the class of chalcones that is trans-chalcone substituted by a benzyloxy group at position 4, a hydroxy group at position 2' and methoxy groups at positions 3', 4', 5' and 6' respectively. It is a member of chalcones, a member of methoxybenzenes and a member of phenols. It derives from a trans-chalcone.
The molecule <smiles>CCOC(=O)\C=C(C)\C=C\CC(C)CCCC(C)C</smiles> is the ethyl ester of (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acid. It has the role of juvenile hormone mimic. It is also related to or classified as ethyl ester . It is also related to or classified as farnesane sesquiterpenoid.
The molecule <smiles>C1CCC=2C=C(C(N3CCC(CC3)N4C5=CC=CC=C5N=C4O)=O)SC2CC1</smiles> is GSK1702934A. It has the role of TRP channel modulator. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2,2,2-trifluoro-N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCC(CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a long-chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 12-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 12-hydroxyoctadecanoyl-CoA.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and a beta-N-acetylneuraminosyl residue attached at the 6-position. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1[C@@]2(C[C@@]3([C@]1(CC4=C([C@@]3([C@H]2CC(=O)OC)C)CC[C@@]5(C4=C(C(=O)O[C@H]5C6=COC=C6)O)C)OC(=O)C)OC(=O)C)C</smiles> is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a limonoid, a delta-lactone, a bridged compound, a member of furans, an organic heteropentacyclic compound, an acetate ester, a methyl ester and an enoate ester. It derives from a tiglic acid.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is a thiol comprising a panthothenate unit in phosphoric anhydride linkage with a 3',5'-adenosine diphosphate unit; and an aminoethanethiol unit. It has a role as an Escherichia coli metabolite, a mouse metabolite and a coenzyme. It derives from an ADP. It is a conjugate acid of a coenzyme A(4-).
The molecule <smiles>O=C1N2C3(C(=O)NC1(/C=C\4/NC=5C=CC=CC5C4=O)C[C@H]3C(C)C)CCC2</smiles> is Brevianamide D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC=C(C=C1)C(=O)NC(C(=O)O)O</smiles> is an N-acyl-amino acid that is N-benzoylglycine substituted by a hydroxy group at C-2. It has a role as a human urinary metabolite. It is a N-acyl-amino acid, a secondary carboxamide and a N-acyl hemiaminal. It derives from a N-benzoylglycine.
The molecule <smiles>COc1cc(\C=C\C([O-])=O)ccc1O</smiles> is A monocarboxylic acid anion obtained by the deprotonation of the carboxy group of ferulic acid. It is also related to or classified as monocarboxylic acid anion .