mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC(=O)c1ccccc1Cl</smiles> is A monochlorobenzoic acid having the chloro group at the 2-position. It has the role of plant hormone. It has the role of plant metabolite. It is a conjugate acid of 2-chlorobenzoate.  It is also related to or classified as 2-halobenzoic acid . It is also related to or classified as monochlorobenzoic acid.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O)O)O)[NH3+]</smiles> is an organic cation obtained by protonation of one of the two free amino groups of 2-deoxystreptamine. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 2-deoxystreptamine(2+). It is a conjugate acid of a 2-deoxystreptamine.
The molecule <smiles>[O-][N+](=O)C1=CC=C(\C=C2/CN(C\C(=C/C3=CC=C(C=C3)[N+]([O-])=O)C2=O)C(=O)C=C)C=C1</smiles> is A member of the class of piperidones that is piperidin-4-one substituted by a 3-oxoprop-1-en-3-yl group at position 1 and 4-nitrobenzylidene groups at positions 3 and 5. It is an inhibitor of ubiquitin-specific-processing protease 14 (USP14) and ubiquitin carboxyl-terminal hydrolase isozyme L5 (UCHL5). It has the role of antineoplastic agent. It has the role of proteasome inhibitor. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It is also related to or classified as acrylamides, nitrophenol, piperidones.
The molecule <smiles>O=C/1NC(CC(=O)N)C(\C1=C/2\OC(C(C)C=C2)C(C)C)=O</smiles> is (5Z)-Bripiodionen. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(=CC=C/C=C/C(C(C/C=C\CC)O)O)C=CC(CCCCCC([O-])=O)O</smiles> is A docosanoid anion that is the conjugate base of 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as docosanoid anion.
The molecule <smiles>CC(CC(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)C(=O)O)C)C(=C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is betulin acylated at positions O-3 and O-28 by 3-carboxybutanoyl groups. It is isolated from Syzygium claviflorum. It has a role as a metabolite. It derives from a betulin.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=O)C3=C(OC2C4=CC=C(OC)C=C4)C(=C(O[C@@H]5OC([C@H](O)[C@H](O)C5O)CO)C=C3O)CC=C(C)C)CO[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> is 8-Prenylkaempferol 4'-methyl ether 3-rhamnosyl-(1->6)-galactoside-7-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)[O-])[C@H](C4=O)C(=O)OC)C)C=O.[Mg+2]</smiles> is a cyclic tetrapyrrole anion that is the conjugate base of chlorophyllide b, arising from deprotonation of the carboxy group. It is a cyclic tetrapyrrole anion and a monocarboxylic acid anion. It is a conjugate base of a chlorophyllide b. It is a conjugate acid of a chlorophyllide b(2-).
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(CC(=O)C3C(O)=C2C)C4=CC=C(O)C=C4)C)CO</smiles> is Cyrtopterin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-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-16-yl]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Os+3]</smiles> is osmium(3+).  It is also related to or classified as monoatomic trication . It is also related to or classified as osmium cation.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)OC)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> is A glycoside that consists of an N-formyl-2-O-methyl-alpha-D-perosamine residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is also related to or classified as glycoside . It is also related to or classified as methyl ester . It is also related to or classified as disaccharide derivative.
The molecule <smiles>OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C(O)=O</smiles> is A derivative of L-gulonic acid having a keto group at the 3-position. It has the role of Escherichia coli metabolite. Its functional parent is L-gulonic acid. It is a conjugate acid of 3-dehydro-L-gulonate. It is also related to or classified as ketoaldonic acid, hexonic acid.
The molecule <smiles>CN(C)C(CCC1=NC=C(N1)C[C@@H](C(=O)O)N)C(=O)O</smiles> is a L-histidine derivative that is L-histidine substituted at poisition 2 (on the imidazole ring) by a 3-carboxy-3-(dimethylamino)propyl group. It is a non-proteinogenic L-alpha-amino acid and a L-histidine derivative. It is a tautomer of a 2-[3-carboxylato-3-(dimethylammonio)propyl]-L-histidine dizwitterion.
The molecule <smiles>O=C1C=C2C3=C(O[C@@]([C@@]2(O)CC1)(CCC=C(C)C)C)C=CC(=C3)O</smiles> is (+/-)-cochlearol W. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1C=CC(C)(C)[C@]2([C@]1([C@@H]3[C@@](OC=4O[C@H](C)CC(C4C3)=O)(C)CC2)C)O</smiles> is Talarolutin D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(C=CC=C/C=C/[C@H](C/C=C\CC)O)=CC([C@H](CCCCCC([O-])=O)O)O</smiles> is A docosanoid anion that is the conjugate base of (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as docosanoid anion.
The molecule <smiles>OC(=O)C1CSCN1</smiles> is A sulfur-containing amino acid that is proline in which the methylene group at position 4 is replaced by a sulfur atom. It has the role of antioxidant. It has the role of antidote. It has the role of hepatoprotective agent. It is also related to or classified as sulfur-containing amino acid, thiazolidinemonocarboxylic acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>CC1=CCC(CC1)(C(C)C)O</smiles> is a terpineol that is 1-menthene carrying a hydroxy substituent at position 4. It has a role as a plant metabolite, an antibacterial agent, an antioxidant, an anti-inflammatory agent, an antiparasitic agent, an antineoplastic agent, an apoptosis inducer and a volatile oil component. It is a terpineol and a tertiary alcohol.
The molecule <smiles>CC1(C)CC(CC(C)(C)N1[O])OC(=O)C1=CC=CC=C1</smiles> is A member of the class of piperidines that is TEMPO carrying a benzoyloxy group at position 4. It has the role of spin probe. It has the role of radical scavenger. Its functional parent is 4-hydroxy-TEMPO. It is also related to or classified as piperidines, benzoate ester, aminoxyls.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#3 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester, an (omega-1)-hydroxy fatty acid ascaroside and an alpha,beta-unsaturated carboxylic ester. It derives from an ascr#3.
The molecule <smiles>O([C@@H]1C(O)[C@H](O)[C@@H](OC1C)OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(OC)C=C5)C(O)[C@@H](O)[C@@H]2O)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> is Kaempferol 4'-methyl ether 3-(4Rha-rhamnosylrutinoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 1-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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>OC(CC[N+]([O-])=O)=O</smiles> is A C-nitro compound that is propanoic acid in which one of the methyl hydrogens has been replaced by a nitro group. It has the role of mycotoxin. It has the role of neurotoxin. It has the role of antimycobacterial drug. It has the role of EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor. Its functional parent is propionic acid. It is a conjugate acid of 3-nitropropanoate. It is also related to or classified as C-nitro compound.
The molecule <smiles>[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([O-])=O</smiles> is A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the amino groups of Lys-Lys; major species at pH 7.3. It is a conjugate acid of Lys-Lys. It is also related to or classified as peptide cation.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[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](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O</smiles> is (Kdo)2-lipid A (E. coli). It has the role of Escherichia coli metabolite. Its functional parent is lipid A (E. coli). It is a conjugate acid of (Kdo)2-lipid A(6-) (E. coli).  It is also related to or classified as dodecanoate ester . It is also related to or classified as tetradecanoate ester . It is also related to or classified as lipid As.
The molecule <smiles>[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO</smiles> is N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-aldehydo-D-glucosamine. Its functional parent is beta-D-glucosaminyl-(1->4)-aldehydo-D-glucosamine. It is also related to or classified as N,N'-diacetylchitobioses.
The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid having androsterone as the steroid component. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from an androsterone and a beta-D-glucuronic acid.
The molecule <smiles>O=C1C=2C(=O)C3=C(C=C(O)C=C3C)C(C2C(C)(C)C=4C1=C(O)C=C(O)C4)=O</smiles> is Tetarimycin A. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCC)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an undecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. Its functional parent is undecanoic acid. It is also related to or classified as glycophytoceramide.
The molecule <smiles>C(C1[NH2+]CSC1)(=O)[O-]</smiles> is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of thioproline; major species at pH 7.3. It has the role of antioxidant. It has the role of antidote. It is also related to or classified as alpha-amino-acid zwitterion .
The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C)O</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid and a diol.
The molecule <smiles>[Tl+]</smiles> is thallium(1+).  It is also related to or classified as monoatomic monocation . It is also related to or classified as thallium cation, monoatomic thallium.
The molecule <smiles>CCCCC[C@H](C[C@H](C[C@@H]1CC2=C(C(=C3C(=C2)C=C(C(=C3O)C4=C(C5=C(C6=C(C[C@H](OC6=O)C[C@@H](C[C@@H](CCCCC)O)O)C=C5C=C4OC)O)O)OC)O)C(=O)O1)O)O</smiles> is i would ideally like to have both the M and the P atropisomer, but I don't know how to indicate atropisomerism
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O)O</smiles> is a methyl glycoside that is beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc in which the anomeric hydroxy group is replaced by a beta-methoxy. It is a methyl glycoside, a tetrasaccharide derivative and a glucosamine oligosaccharide. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc.
The molecule <smiles>Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O</smiles> is an aryl sulfide that is diphenyl sulfide in which each phenyl group is substituted at position 2 by hydroxy and at positions 3 and 5 by chlorine. A fungicide and anthelmintic, it was used in various topical drug products for the treatment of liver flukes, but withdrawn after being shown to be a potent photosensitizer with the potential to cause serious skin disorders. It has the role of antiplatyhelmintic drug. It has the role of antifungal agrochemical. It is also related to or classified as dichlorobenzene . It is also related to or classified as polyphenol, aryl sulfide, organochlorine pesticide, bridged diphenyl fungicide, bridged diphenyl antifungal drug.
The molecule <smiles>CCOc1ccc(cc1)C(C)(C)CO</smiles> is 2-(4-ethoxyphenyl)-2-methylpropan-1-ol. Its functional parent is 4-tert-butylphenol. It is also related to or classified as propan-1-ols . It is also related to or classified as aromatic ether.
The molecule <smiles>CC1=CC(=CC=C1)NC(=O)C(=CC2=CC=C(C=C2)SC)C#N</smiles> is 2-cyano-N-(3-methylphenyl)-3-[4-(methylthio)phenyl]-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>O=C(CC(C(O)=O)NC(=N)N)O</smiles> is an aspartic acid derivative comprising aspartic acid carrying an N-amidino substituent. It is also related to or classified as aspartic acid derivative, guanidines, dicarboxylic acid.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)OC)OC)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> is A glycoside that consists of an N-formyl-2,3-di-O-methyl-alpha-D-perosamine residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is also related to or classified as glycoside . It is also related to or classified as methyl ester . It is also related to or classified as disaccharide derivative.
The molecule <smiles>CCC1=C(C=C2CC(CC2=C1)[NH2+]C[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC</smiles> is an organic cation that is the conjugate acid of indacaterol, obtained by protonation of the secondary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an indacaterol.
The molecule <smiles>CC=1C=C(N/C(=N/C=2C=CC(=C(C2)F)F)/O)N(C3=CC=CC=C3)N1</smiles> is ML297. It has the role of potassium channel opener. It is also related to or classified as organic molecular entity.
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)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3R,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]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=CC(=C3)C[C@H](O)C(O)(C)C)NC2C(C=C)(C)C)C</smiles> is Dihydroxyisoechinulin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(C=C/C=C\C=C\[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC([O-])=O)O)SC[C@H]([NH3+])C(=O)[O-]</smiles> is A docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion, dicarboxylic acid monoanion.
The molecule <smiles>COc1cc(CO)ccc1O</smiles> is A monomethoxybenzene that is 2-methoxyphenol substituted by a hydroxymethyl group at position 4. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as benzyl alcohols.
The molecule <smiles>COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O</smiles> is an iridoid monoterpenoid. It has a role as an uncoupling protein inhibitor, a hepatotoxic agent, an apoptosis inhibitor, an antioxidant, an anti-inflammatory agent and a cross-linking reagent.
The molecule <smiles>C/C/1=C\\CC[C@@]2([C@@H](O2)C[C@H]3[C@H](C/C(=C/CC1)/C)OC(=O)C3=C)CO</smiles> is a cembrane diterpenoid isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cembrane diterpenoid, an epoxide, a macrocycle and a primary alcohol.
The molecule <smiles>CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1</smiles> is A pyrazolidine that is phenylbutazone which is substituted by a 3-carboxypropanoylmethyl group at the 4-position. Suxibuzone is a prodrug for phenylbutazone and is commonly used as an anti-inflammatory drug in horses. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antirheumatic drug. It has the role of peripheral nervous system drug. It has the role of prodrug. It is also related to or classified as hemisuccinate, monocarboxylic acid, pyrazolidines.
The molecule <smiles>CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c(CC[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O</smiles> is an alkaloid isolated from the marine sponge Neopetrosia exigua which acts as a potent inhibitor of indoleamine 2,3-dioxygenase. It is also related to or classified as exiguamine.
The molecule <smiles>O1C2C3C(C4(C(C2)C(OC(C4)C=5C=COC5)=O)C)CC(O)CC3C1=O</smiles> is Diosbulbin G. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O</smiles> is a linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(O)=O</smiles> is an octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry. It has the role of antioxidant. It has the role of solvent. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor. It has the role of Daphnia galeata metabolite. It is a conjugate acid of oleate. It is also related to or classified as octadec-9-enoic acid .
The molecule <smiles>[Pd]</smiles> is chemical element (nickel group element atom) with atomic number 46. It is also related to or classified as nickel group element atom, platinum group metal atom, metal allergen.
The molecule <smiles>CNCCCC([O-])=O</smiles> is an aza fatty acid anion and the conjugate base of 4-(methylamino)butyric acid. Its functional parent is butyrate. It is also related to or classified as aza fatty acid anion.
The molecule <smiles>C(C=C/C=C\C=C\[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC([O-])=O)O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]</smiles> is A docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion, dicarboxylic acid monoanion, peptide anion.
The molecule <smiles>C(C1=C(N=C(N1)I)I)[C@@H](C(=O)O)N</smiles> is an iodoamino acid that is L-histidine in which the imidazole ring is substituted by iodine at positions 2- and 5(4). It is an iodoamino acid, a non-proteinogenic L-alpha-amino acid and a L-histidine derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. 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\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is the dianion resulting from the removal of the two protons from the diphosphate group of beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate. It is a conjugate base of a beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate.
The molecule <smiles>CCCCCC\C=C\C=C/CCCCCCCC(O)=O</smiles> is an octadeca-9,11-dienoic acid having 9-cis,11-trans-stereochemistry. It is a conjugate acid of 9-cis,11-trans-octadecadienoate. It is also related to or classified as octadeca-9,11-dienoic acid .
The molecule <smiles>CCCCCCCC(C)(CC)CC</smiles> is an alkane that is decane in which the two methylene hydrogens at position 3 have been replaced by a methyl group and an ethyl group. It has the role of volatile oil component. It has the role of plant metabolite. It has the role of bacterial metabolite. It is also related to or classified as alkane .
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1O)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylgalactose consisting of alpha-L-fucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. Its functional parent is alpha-D-galactose. Its functional parent is alpha-L-fucose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>CCCCC\C=C/C\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 medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis,cis-dodeca-3,6-dienoic acid. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is coenzyme A. Its functional parent is cis,cis-dodeca-3,6-dienoic acid. It is a conjugate acid of (3Z,6Z)-dodecadienoyl-CoA(4-). It is also related to or classified as unsaturated fatty acyl-CoA, medium-chain fatty acyl-CoA.