mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Cl[Pt--]1(Cl)(Cl)(Cl)[NH2+][C@@H]2CCCC[C@H]2[NH2+]1</smiles> is A tetrachloro(cyclohexane-1,2-diamine-kappa(2)N,N')platinum that is the pharmacologically active (1R,2R)-enantiomer of ormaplatin. It has the role of antineoplastic agent. It has the role of neurotoxin. It is also related to or classified as tetrachloro(cyclohexane-1,2-diamine-kappa(2)N,N')platinum .
The molecule <smiles>CSCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(methylthio)ribulose 5-phosphate; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as pentose . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>Cl[Pt--]1(Cl)(Cl)(Cl)[NH2+]C2CCCCC2[NH2+]1</smiles> is A platinum coordination entity consisting of cyclohexane-1,2-diamine co-ordinated via its amino groups to tetrachloroplatinum. It is also related to or classified as platinum coordination entity.
The molecule <smiles>Cl[Pt--]1(Cl)(Cl)(Cl)[NH2+][C@H]2CCCC[C@@H]2[NH2+]1</smiles> is A tetrachloro(cyclohexane-1,2-diamine-kappa(2)N,N')platinum that is the pharmacologically inactive (1S,2S)-enantiomer of ormaplatin. It is also related to or classified as tetrachloro(cyclohexane-1,2-diamine-kappa(2)N,N')platinum .
The molecule <smiles>CC(=O)O[Pt--]([NH3+])(Cl)(Cl)([NH2+]C1CCCCC1)OC(C)=O</smiles> is A platinum coordination entity that consists of a central platunum atom bound to chloro (x2), acetate (x2), amino, and cyclohexylamino groups. Used for treatment of advanced prostate cancer. It has the role of antineoplastic agent. It is also related to or classified as platinum coordination entity.
The molecule <smiles>CSCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is A ketopentose phosphate that is D-ribulose 5-phosphate in which the 1-hydroxy group is replaced by a methylthio group. It has the role of bacterial metabolite. Its functional parent is D-ribulose. It is a conjugate acid of 1-(methylthio)ribulose 5-phosphate(2-).   It is also related to or classified as methyl sulfide . It is also related to or classified as ketopentose phosphate, thiosugar.
The molecule <smiles>CCCCCCC(=O)N[C@@H](CCO)C(O)=O</smiles> is an N-acyl-L-amino acid that is the N-heptanoyl derivative of L-homoserine. Its functional parent is L-homoserine. It is also related to or classified as N-acyl-L-amino acid, non-proteinogenic amino acid derivative.
The molecule <smiles>[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[NH3+][Pt--]([NH3+])(Cl)[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])Cl</smiles> is A trinuclear platinum coordination entity that is the tetranitrate salt of triplatin. It has the role of antineoplastic agent. It is also related to or classified as platinum coordination entity, organic nitrate salt.
The molecule <smiles>[NH3+][Pt--]([NH3+])(Cl)[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])Cl</smiles> is A platinum coordination entity that is the cationic portion of triplatin tetranitrate. It has the role of antineoplastic agent. It is also related to or classified as organic cation, platinum coordination entity.
The molecule <smiles>[NH3+][Pt--](O)(O)(Cl)(Cl)[NH2+]C1CCCCC1</smiles> is A platinum coordination entity that consists of a central platinum atom bound to chloro (x2), hydroxy (x2), amino, and cyclohexylamino groups. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as platinum coordination entity.
The molecule <smiles>COc1ccc(cc1)C(=O)C(Br)CS(=O)(=O)c1ccc(C)cc1</smiles> is 2-bromo-1-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone.  It is also related to or classified as sulfone . It is also related to or classified as monomethoxybenzene, alpha-bromoketone.
The molecule <smiles>Cn1cnc(N)c1C(N)=[Se]</smiles> is A member of the class of imidazoles bearing methyl, amino and selenocarboxamido substituents at positions 1, 4 and 5 respectively. It is also related to or classified as imidazoles, organoselenium compound, aromatic amine.
The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)CC1(Br)Cc2ccccc2C1=O</smiles> is A member of the class of indanones that is 1-indanone substituted at position 2 by bromo and [(4-methylphenyl)sulfonyl]methyl groups.  It is also related to or classified as sulfone . It is also related to or classified as indanones, alpha-bromoketone.
The molecule <smiles>Cn1nnnc1\C(=N/OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1</smiles> is an oxime O-ether that is the (Z)-oxime derivative of 1-methyl-1H-tetrazol-5-yl phenyl ketone in which the hydrogen of the hydroxy group has been replaced by the N-tert-butoxycarbonyl derivative of a [6-(Boc-amino)pyridin-2-yl]methyl group. It is a novel fungicide developed for use on cereals. It has the role of antifungal agrochemical.   It is also related to or classified as oxime O-ether . It is also related to or classified as pyridines, tetrazoles, carbamate fungicide, carbamate ester.
The molecule <smiles>CC(C)[C@@H](CNC(=O)c1ccc(C)cc1)NC(=O)OCC(F)(F)F</smiles> is A carbamate ester that is the 2,2,2-trifluoroethyl ester of [(2S)-3-methyl-1-(4-methylbenzamido)butan-2-yl]carbamic acid. It is a novel systemic fungicide used for controlling rice blast. It has the role of antifungal agrochemical.  It is also related to or classified as organofluorine compound . It is also related to or classified as benzamides, carbamate fungicide, carbamate ester.
The molecule <smiles>OC(=O)C1NC(=O)c2ccccc2NC1=O</smiles> is an organic heterobicyclic compound that is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine which has been substituted by a carboxy group at position 3 and by oxo groups at positions 2 and 5. It is also related to or classified as lactam . It is also related to or classified as monocarboxylic acid, organic heterobicyclic compound, 1,4-benzodiazepinone.
The molecule <smiles>COc1cc(O)c2c(O)c3C(=O)[C@]4(O)C(=O)C(C(N)=O)=C(O)C[C@]4(O)[C@@H](O)c3c3C[C@@]4(c1c23)C(C)=CCCC4(C)C</smiles> is A tetracycline-like polyketide antibiotic that is produced by several species of Penicillium and Aspergillus. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of fungal metabolite. It has the role of EC 2.5.1.31 {ditrans,polycis-undecaprenyl-diphosphate synthase [(2E,6E)-farnesyl-diphosphate specific]} inhibitor. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as primary carboxamide . It is also related to or classified as polyketide .   It is also related to or classified as enol .  It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as enamide .   It is also related to or classified as tertiary alcohol . It is also related to or classified as polyphenol, spiro compound, aromatic ether, cyclic ketone, organic polycyclic compound, aromatic ketone.
The molecule <smiles>CCCCCCCCCCCC[C@H](O)C([O-])=O</smiles> is A (2S)-2-hydroxy fatty acid anion that is the conjugate base of (2S)-2-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid anion . It is also related to or classified as 2-hydroxymyristate .
The molecule <smiles>CCCCCCCCCCCC[C@@H](O)C([O-])=O</smiles> is A (2R)-2-hydroxy fatty acid anion that is the conjugate base of (2R)-2-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (2R)-2-hydroxy fatty acid anion . It is also related to or classified as 2-hydroxymyristate .
The molecule <smiles>CCCCCC\C=C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,11E)-octadecatrienoic acid. It is a conjugate acid of (6Z,9Z,11E)-octadecatrienoyl-CoA(4-). It is also related to or classified as octadecatrienoyl-CoA .
The molecule <smiles>CCCCCCCCCCCC[C@@H](O)C(O)=O</smiles> is A 2-hydroxymyristic acid having 2R-configuration. It is a conjugate acid of (2R)-2-hydroxytetradecanoate. It is also related to or classified as 2-hydroxymyristic acid .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is A palmitate ester obtained by condensation of the carboxy group of palmitic acid with the phenolic hydroxy group of p-nitrophenol. Its functional parent is 4-nitrophenol. It is also related to or classified as hexadecanoate ester . It is also related to or classified as C-nitro compound.
The molecule <smiles>CCCCCC\C=C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,11E)-octadecatrienoyl-CoA; major species at pH 7.3. It is also related to or classified as octadecatrienoyl-CoA(4-) .
The molecule <smiles>CCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A cis-3-enoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-3-octenoyl-CoA; major species at pH 7.3. It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as cis-3-enoyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(=O)C(C)C)O[C@H](C)[C@](O)([C@@H]2OCO[C@@H]42)C(C)=O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O</smiles> is an oligosaccharide derivative that is produced by Streptomyces viridochromogenes and exhibits antibiotic properties. It has the role of antimicrobial agent. It has the role of bacterial metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as dichlorobenzene . It is also related to or classified as phenols .     It is also related to or classified as ortho ester . It is also related to or classified as benzoate ester, oxaspiro compound, cyclic acetal, oligosaccharide derivative.
The molecule <smiles>COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(=O)C(C)C)O[C@H](C)[C@](O)([C@@H]2OCO[C@@H]42)C(C)=O)[C@@H](OC)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O</smiles> is an oligosaccharide derivative that is produced by Streptomyces viridochromogenes and is an epimeric intermediate in the biosynthesis of avilamycin A. It has the role of bacterial metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as dichlorobenzene . It is also related to or classified as phenols .     It is also related to or classified as ortho ester . It is also related to or classified as benzoate ester, oxaspiro compound, cyclic acetal, oligosaccharide derivative.
The molecule <smiles>CCCCCC\C=C\CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (5Z,11E)-octadecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as octadecadienoyl-CoA(4-) .
The molecule <smiles>CCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis-3-octenoic acid. It is a conjugate acid of cis-3-octenoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>CCCC\C=C/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (11E,13Z)-octadecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as octadecadienoyl-CoA(4-) .
The molecule <smiles>CCCC\C=C/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11E,13Z)-octadecadienoic acid. It is a conjugate acid of (11E,13Z)-octadecadienoyl-CoA(4-). It is also related to or classified as octadecadienoyl-CoA .
The molecule <smiles>CCCCCC\C=C\CCC\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,11E)-octadecadienoic acid. It is a conjugate acid of (6Z,11E)-octadecadienoyl-CoA(4-). It is also related to or classified as octadecadienoyl-CoA .
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O)NC(C)=O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(C)=O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O</smiles> is A branched amino heptasaccharide 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 an N-acetyl-beta-D-glucosamine residue via a (1->4)-linkage. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>CC=C(C=O)[C@@H](CC=O)CC(=O)OCCc1ccc(O)cc1</smiles> is A carboxylic ester that is the 2-(p-hydroxyphenyl)ethyl ester of (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid. Oleocanthal is found in olive oil but it is not clear whether the natural product is a mixture of E/Z isomers or a single isomer as the two isomers readily interconvert in solution; most pharmacological studies will have been performed using a mixture. It has the role of antioxidant. It has the role of non-steroidal anti-inflammatory drug. It has the role of antineoplastic agent. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It has the role of nutraceutical. It has the role of neuroprotective agent. It has the role of Hsp90 inhibitor. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is 2-(4-hydroxyphenyl)ethanol. It is also related to or classified as carboxylic ester . It is also related to or classified as phenols .  It is also related to or classified as enal . It is also related to or classified as dialdehyde.
The molecule <smiles>CCCCCC\C=C\CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an  octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,11E)-octadecadienoic acid. It is a conjugate acid of (5Z,11E)-octadecadienoyl-CoA(4-). It is also related to or classified as octadecadienoyl-CoA .
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCc1ccccc1</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-phenylpropanoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCc1ccccc1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-phenylpropanoic acid. Its functional parent is 3-phenylpropionic acid. It is a conjugate acid of 3-phenylpropanoyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CCCCCC\C=C\CCC\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (6Z,11E)-octadecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as octadecadienoyl-CoA(4-) .
The molecule <smiles>CCCCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A trans-3-enoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (3E)-nonenoyl-CoA major species at pH 7.3. It is also related to or classified as trans-3-enoyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has the role of human metabolite. Its functional parent is oleic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine .
The molecule <smiles>CCCCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E)-nonenoic acid. It is a conjugate acid of (3E)-nonenoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>[Na+].[Na+].[H][N+](C1=CC=C(C=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1=CC=C(NC2=CC=C(C=C2)S([O-])(=O)=O)C=C1)C1=CC(C)=C(N)C(=C1)S([O-])(=O)=O</smiles> is an organic sodium salt resulting from the formal condensation of NSC 56820 with 2 mol eq. of sodium hydroxide. It is used as a histological stain for collagen and in Mallory's method for connective tissue. It has the role of histological dye. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O[C@H]3O[C@H]([C@H](CO)OP(O)(=O)OCCCN)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@]8(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O8)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]7O)[C@H]6NC(C)=O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O</smiles> is A lipid A derivative in which an alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep6PEtn branched decasaccharide is linked (1->5) to a lipid A component containing four C14 and two C16 fatty acyl chains. Reported as a  proposed lipooligosaccharide outer core structure of Campylobacter jejuni strains (CO016 and GC105) isolated from patients with Guillain-Barre syndrome (GBS) who had anti-GM1b antibodies, but neither anti-GM1 nor anti-GD1a antibodies (PMID:25867522). It is also related to or classified as lipid As.
The molecule <smiles>C\C=C1/NC(=O)[C@@H](NC(=O)c2csc(n2)-c2ccc(nc2-c2csc(n2)[C@H](CSC(=O)c2[nH]c3ccccc3c2C)NC(=O)c2csc(n2)[C@H](CCC(O)=O)NC(=O)c2cnc1s2)-c1nc(cs1)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)[C@@H](C)O</smiles> is A heterodetic cyclic peptide that is an intermediate in the biosynthesis of nosiheptide by Streptomyces actuosus. It has the role of bacterial metabolite. It is also related to or classified as heterodetic cyclic peptide, azamacrocycle.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has the role of human metabolite. Its functional parent is oleic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine .
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O</smiles> is A forty-four membered polypeptide consisting of L-His, Gly, L-Glu, Gly, L-Thr, L-Phe, L-Thr, L-Ser, L-Asp, L-Leu, L-Ser, L-Lys, L-Gln, L-Met, L-Glu, L-Glu, L-Glu, L-Ala, L-Val, L-Arg, L-Leu, L-Phe, L-Ile, L-Glu, L-Trp, L-Leu, L-Lys, L-Asn, Gly, Gly, LPro, L-Ser, L-Ser, Gly, L-Ala, L-Pro, L-Pro, L-Ser, L-Lys, L-Lys, L-Lys, L-Lys, L-Lys, and L-Lys-NH2 residues joined in sequence. Used as an adjunct to diet and exercise for the treatment of adults with type II diabetes. It has the role of hypoglycemic agent. It has the role of neuroprotective agent. It has the role of glucagon-like peptide-1 receptor agonist.  It is also related to or classified as polypeptide . It is also related to or classified as peptidyl amide.
The molecule <smiles>CC1C2CC(CN2C1=O)SCCN</smiles> is A member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at positions 3 and 6 by (2-aminoethyl)thio and methyl groups respectively.  It is also related to or classified as beta-lactam . It is also related to or classified as aliphatic sulfide, azabicycloalkane, primary amino compound.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)C(=C)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-amino sugar having N-acetylgalactosamine-5,6-ene as the amino sugar component. It has the role of bacterial metabolite. It is a conjugate acid of UDP-N-acetylgalactosamine-5,6-ene(2-). It is also related to or classified as UDP-amino sugar.