mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=1(C(=C(C(=C(C1Cl)C)C=O)O)C/C=C(/CC/C=C(/CC[C@H]2C(C)(C)O2)\C)\C)[O-]</smiles> is i have included the stereoconfiguration seen in fig. 2 of pmid:30952781 even though I cannot find direct evidence for it. I think it is based on compound 10. Please update the structure according to the evidence you trust. It is also related to or classified as phenolate .
The molecule <smiles>CNC(=S)[S-]</smiles> is a dithiocarbamate anion resulting from the deprotonation of the thiol group of metam. It has a role as a profungicide, a proherbicide, a proinsecticide and a pronematicide. It is an organosulfur insecticide and a member of dithiocarbamate anions. It is a conjugate base of a metam.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A beta-D-galactoside compound with a 4',5,7-trihydroxychromen-3-yl group at the anomeric position. It has the role of antifungal agent. It has the role of plant metabolite. Its functional parent is kaempferol. It is a conjugate acid of kaempferol 3-O-beta-D-galactoside(1-).  It is also related to or classified as beta-D-galactoside . It is also related to or classified as glycosyloxyflavone . It is also related to or classified as trihydroxyflavone, monosaccharide derivative.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2</smiles> is A 5beta-cardenolide that is 5beta-cardanolide with hydroxy substituents at the 3beta- and 14beta-positions and double bond unsaturation at C(20)-C(22). It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 14beta-hydroxy steroid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\[C@@H]([C@@H]1[C@@H](O1)C/C=C\\CCCC(=O)[O-])O</smiles> is an unsaturated fatty acid anion that is the conjugate base of (8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an (8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14Z)-trienoic acid.
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=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</smiles> is a polyunsaturated fatty acyl-CoA(4-) resulting from the deprotonation of the phosphate and diphosphate groups of (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA. It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA.
The molecule <smiles>O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)C)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C(OC)C=C5)C)[C@H](O)C4)CC3)C)C</smiles> is Blazeispirol G. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CO)O</smiles> is a glycol that is triacontane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of a triacontane.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked beta(1->4), at the reducing end. It has a role as an allergen. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H](COP(O)(O)=O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycoside consisting of D-glyceric acid having an alpha-D-mannosyl-(1->2)-alpha-D-glucosyl residue at the 2-position and a phospho group at the 3-position. Its functional parent is D-glyceric acid. It is a conjugate acid of 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phosphonato-D-glycerate(3-). It is also related to or classified as glycoside . It is also related to or classified as carboxyalkyl phosphate, disaccharide derivative.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide where beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units. It is a conjugate acid of a beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol(3-).
The molecule <smiles>CC(=O)OC[C@H](N)C(O)=O</smiles> is an acetyl-L-serine where the acetyl group is attached to the side-chain oxygen. It is an intermediate in the biosynthesis of the amino acid cysteine in bacteria. It has the role of Saccharomyces cerevisiae metabolite. It has the role of bacterial metabolite.  It is also related to or classified as acetate ester . It is also related to or classified as acetyl-L-serine.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC[C@@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the pyranose form of L-idose. It is also related to or classified as L-idose .
The molecule <smiles>C1=CC(=C(C=C1/C=C/CO)O)O</smiles> is a phenylpropanoid that is cinnamyl alcohol in which the hydrogens at positions 3 and 4 on the benzene ring are replaced by hydroxy groups. It is a catechol and a phenylpropanoid. It derives from a cinnamyl alcohol.
The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion obtained by removal of a total of three protons from the carboxy and phosphate groups of 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glyceric acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>O=C1OC(=CC2=C1C[C@H]3[C@]4([C@@H]([C@@]5([C@H](C([C@@H](OC(=O)C)CC5)(C)C)CC4)C)CC[C@@]3(O2)C)C)C</smiles> is Chevalone B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)[O-])N</smiles> is a phenyl sulfate oxoanion arising from arising from deprotonation of the sulfate OH group of L-tyrosine methyl ester 4-sulfate; major species at pH 7.3. It is a conjugate base of a L-tyrosine methyl ester 4-sulfate.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6R,9R)-5-methoxy-14-[(4-methoxyphenyl)sulfonylamino]-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCCCCCC(=O)O)CCCCCCCO</smiles> is an omega-hydroxy-long-chain fatty acid that is hexadecanoic acid (also known as palmitic acid) which is substituted at position 16 by a hydroxy group. It is a key monomer of cutin in the plant cuticle. It has a role as a plant metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a 16-hydroxyhexadecanoate.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H](COP(O)(O)=O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A carboxyalkyl phosphate consisting of D-glyceric acid having an alpha-D-glucosyl residue at the 2-position and a phospho group at the 3-position. Its functional parent is D-glyceric acid. It is a conjugate acid of 2-O-(alpha-D-glucopyranosyl)-3-O-phosphonato-D-glycerate(3-). It is also related to or classified as alpha-D-glucoside . It is also related to or classified as carboxyalkyl phosphate.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is 2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)C12C3=C([C@@](C(=N3)CC4=C(C(=C(N4)CC5=C([C@](C(=N5)/C=C(\\N1)/[C@H]([C@]2(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-]</smiles> is octaanionic form of precorrin-4 arising from global deprotonation of the carboxy groups; major species at pH 7.3. It is a conjugate base of a precorrin-4.
The molecule <smiles>C[C@H]1C(=O)N(C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-38415. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1C(=O)N(C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-38465. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)C1=C(C=C2CC3=C(C(=CC(=C3)O)O)C(=O)C2=C1[O-])/C=C(\\CC(=O)[O-])/O</smiles> is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and 7-hydroxy groups of tetracenomycin F2. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a tetracenomycin F2(1-).
The molecule <smiles>OC[C@H]1O[C@H](O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion obtained by removal of the protons from the carboxy and phosphate groups of 2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>CC(=O)NC1=CC(=C(C=C1)O)SCC(C(=O)[O-])[NH3+]</smiles> is an alpha-amino acid zwitterion that is S-(5-acetamido-2-hydroxyphenyl)cysteine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a tautomer of a S-(5-acetamido-2-hydroxyphenyl)cysteine.
The molecule <smiles>NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C2CC3CC2C=C3)cc1Cl</smiles> is 3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted at positions 3, 5 and 6 by a 2-norbornen-5-yl group, chlorine, and a sulfonamide group, respectively. A thiazide diuretic, it has been used in the management of hypertension and oedema. It has the role of diuretic. It has the role of antihypertensive agent. It is also related to or classified as benzothiadiazine.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)/C)C</smiles> is a long-chain primary fatty alcohol that is the all-trans-isomer of hexaprenol. It is a long-chain primary fatty alcohol and a member of hexaprenols.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide made up from two repeating (1->3)-linked N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl units that are in turn joined to N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose via a (1->4)-linkage. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@@H]1C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C</smiles> is a member of the class of morpholines that is morpholine-2,5-dione substituted by a benzyl, isopropyl and a methyl group at positions 3, 6 and 4 respectively. It is isolated from the culture broth of the fungus Beauveria bassiana and acts as a platelet aggregation inhibitor. It has a role as a metabolite, an antimicrobial agent and a platelet aggregation inhibitor. It is a member of morpholines and a diketone.
The molecule <smiles>C1(=C(C(=C(C(=C1Cl)C)C([H])=O)O)C/C=C(/C=C/[C@@]2([C@H](C(=O)CC[C@H]2C)C)C)\C)[O-]</smiles> is A phenolate anion that is the conjugate base of ascochlorin resulting from the deprotonation of the 4-hydroxy group. Major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CN4CCOCC4</smiles> is (6R,7R,8S)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[C@]([C@@](/C=C/CCCCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O</smiles> is N-(hexadecanoyl)-octadecasphing-4-enine-1-phosphoethanolamine. It is also related to or classified as N-acyltetradecasphingosine-1-phosphoethanolamine . It is also related to or classified as ceramide phosphoethanolamine (34:1) .
The molecule <smiles>C/C/1=C\\CC/C(=C/OC(=O)C)/[C@@H]2[C@H]([C@H](C1)OC2=O)[C@@H](C)CCC=C(C)C</smiles> is a diterpenoid isolated from the brown alga Dilophus ligulatus and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a gamma-lactone, a bridged compound and an acetate ester.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 3-methoxy-N-[(5R,6R,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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3. It is also related to or classified as mycolic acid analogue.
The molecule <smiles>C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonic acid. It is a conjugate base of a 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonic acid.
The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an O-acyl carbohydrate consisting of beta-D-glucose carrying a O-trans-cinnamoyl group at the anomeric position. It derives from a beta-D-glucose and a trans-cinnamic acid.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joine in sequence by (1->4) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->4)-beta-D-Galp. Its functional parent is beta-D-Galp-(1->4)-D-GlcpNAc. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3. It is also related to or classified as mycolic acid analogue.
The molecule <smiles>CC12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)[O-])OC2=O</smiles> is a gibberellin carboxylic acid anion that is the conjugate base of gibberellin A9, obtained by deprotonation of the carboxy group. It is a conjugate base of a gibberellin A9.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C</smiles> is 4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3</smiles> is N-[(5S,6S,9R)-8-[cyclobutyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F</smiles> is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfanyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a dichlorobenzene, a member of (trifluoromethyl)benzenes, an organic sulfide and a nitrile.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively. It has a role as a human metabolite. It derives from an arachidonic acid and a hexadecanoic acid. It is a conjugate acid of a CDP-1-stearoyl-2-arachidonoyl-sn-glycerol.
The molecule <smiles>CCCNC(=O)NC[C@@H]1[C@@H]([C@@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> is 1-[[(2S,3S,4R)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-propylurea. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3. It is also related to or classified as mycolic acid analogue.
The molecule <smiles>CCCCC[C@H](C(=O)O)N</smiles> is an alpha-amino fatty acid that is heptanoic acid substituted by an amino group at position 2 (the 2R stereoisomer). It has a role as a metabolite. It derives from a heptanoic acid.
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]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[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](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](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 octasaccharide comprised of a backbone of N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue is also linked (1->2) a beta-D-xylosyl residue, while to the N-acetyl-beta-D-glucosamine residue at the reducing end are also linked (1->3) and (1->6) alpha-L-fucosyl residues. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
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](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](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 hexasaccharide comprised of a backbone of alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue is also linked (1->2) a beta-D-xylosyl residue, while to the N-acetyl-beta-D-glucosamine residue at the reducing end is also linked (1->6) an alpha-L-fucosyl residue. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>CCCCCC(=O)C1=C(C=C2CC3=C(C(=CC(=C3)O)[O-])C(=O)C2=C1[O-])O</smiles> is an organic anion obtained by selective deprotonation of the 2- and 7-hydroxy groups of norsolorinic acid anthrone. It is a conjugate base of a norsolorinic acid anthrone.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3</smiles> is N-[(5S,6S,9S)-8-[cyclobutyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3. It is also related to or classified as mycolic acid analogue.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)O</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which both the N-acyl and phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl); major species at pH 7.3. It is a conjugate base of a N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>[S][S-]</smiles> is disulfide(.1-). It is also related to or classified as diatomic sulfur, inorganic radical anion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(4-chlorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.