mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(C[C@H]5OC(=O)C6=CC=CC=C6)(C)C)CO)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O</smiles> is a triterpenoid saponin that is 3beta,16beta,28-trihydroxyolean-12-ene substituted by a beta-benzoyloxy group at position 22 and a 3-O-(beta-D-glucopyranosyl)-alpha-L-arabinopyranosyl group at position 3 via a glycosidic linkage. Isolated from Glochidion eriocarpum, it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a disaccharide derivative, a benzoate ester, a diol, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
The molecule <smiles>[C@H]([C@H](C(=O)[O-])O)(C(=O)[O-])[NH3+]</smiles> is conjugate base of (3R)-3-hydroxy-L-aspartic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is a L-alpha-amino acid anion and a dicarboxylic acid anion. It is a conjugate base of a (3R)-3-hydroxy-L-aspartic acid. It is an enantiomer of a (3S)-3-hydroxy-D-aspartate(1-).
The molecule <smiles>C([C@@H](C(CO)=O)O)(O)=O</smiles> is the 3-dehydro derivative of L-threonic acid. Its functional parent is L-threonic acid. It is a conjugate acid of (R)-2,4-dihydroxy-3-oxobutanoate. It is also related to or classified as ketoaldonic acid, dihydroxy monocarboxylic acid, 3-oxo monocarboxylic acid.
The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=C(OC)C(=C(O)C=C3)CC=C(C)C</smiles> is 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C(O)C(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is succinic acid carrying hydroxy and methyl substituents at positions 2 and 3 respectively. It has the role of human metabolite. Its functional parent is succinic acid. It is a conjugate acid of 3-methylmalate(2-). It is also related to or classified as dicarboxylic fatty acid, dicarboxylic acid.
The molecule <smiles>CC1=CC(=NO1)C(=NOC(=O)C2=CC(=CC=C2)Cl)N</smiles> is 3-chlorobenzoic acid [[amino-(5-methyl-3-isoxazolyl)methylidene]amino] ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>C(CCCCCCCC(CC(=O)O)O)CCCCCCCO</smiles> is a dihydroxy monocarboxylic acid that consists of octadecanoic (stearic) acid bearing two hydroxy substituents at positions 3 and 18. It is an omega-hydroxy fatty acid, a 3-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 3,18-dihydroxyoctadecanoate.
The molecule <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(CCCCCCCCCCCCCCC)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O</smiles> is A 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both palmitoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae. It is also related to or classified as 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3S,9R,10R)-12-[(2S)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1OCC2=C[C@H]3OC([C@@]4(C3[C@@](C2=C1)(C=C[C@@H]4O)C)C)=O</smiles> is (1S,9R,12R,13S)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). It has the role of mouse metabolite. Its functional parent is arachidonic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-). It is also related to or classified as 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol . It is also related to or classified as phosphatidylinositol(18:0/20:4) .
The molecule <smiles>CC1=CC(=CC2=C1C=CC(=C2C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)(O)O)O)O)OC</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid. It derives from a 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid. It is a conjugate acid of a 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA(4-).
The molecule <smiles>O=c1occc2ccccc12</smiles> is the simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1. It is also related to or classified as isocoumarins.
The molecule <smiles>C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@]23[C@@H](CC4=CC5=CC(=CC(=C5C(=C4C2=O)O)O)O)[C@@H](C(=O)C(=C3O)C(=O)C)OC)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O)O[C@H]7C[C@]([C@@H]([C@H](O7)C)O)(C)O)O</smiles> is a tetracenomycin that is an intermediate in the biosynthesis of the antitumour drug mithramycin by Streptomyces argillaceus. It has a role as a bacterial metabolite. It is a trisaccharide derivative, an enone, a tetracenomycin, a polyphenol, an enol, an ether, a cyclic ketone and an aromatic ketone.
The molecule <smiles>OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is the aminoglycoside sulfate salt that is the sulfate salt of neomycin C; a component of neomycin sulfate. It is also related to or classified as aminoglycoside sulfate salt.
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)CC3=CC=NC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9R,10S)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C</smiles> is erythromycin D. Its functional parent is erythronolide B. It is also related to or classified as erythromycin.
The molecule <smiles>O=C(CCC/C=C\C/C=C\CC(C(/C=C/C(CCCCC)O)O)O)[O-]</smiles> is A trihydroxyicosatrienoate that is the conjugate base of 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as trihydroxyicosatrienoate.
The molecule <smiles>C1=CC(=C(C=C1[C@H](CN)O)O)O</smiles> is the R-enantiomer of noradrenaline. It has a role as a vasoconstrictor agent, an alpha-adrenergic agonist, a sympathomimetic agent, a mouse metabolite and a neurotransmitter. It is a conjugate base of a (R)-noradrenaline(1+). It is an enantiomer of a (S)-noradrenaline.
The molecule <smiles>O=C1O[C@H]([C@@H](O)C=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4[C@@H](O)CC3C2)OC)=O)C</smiles> is Benaphthamycin. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C[C@H](CC([O-])=O)[NH2+]CC(=O)[O-]</smiles> is major species at pH 7.3. Its functional parent is 3-aminobutanoic acid zwitterion. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>Nc1ccc(cc1)C(=O)NCC([O-])=O</smiles> is A hippurate that is the conjugate base of p-aminohippuric acid, arising from deprotonation of the carboxy group. It is also related to or classified as hippurates.
The molecule <smiles>S([C@@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OCC=C(C)C)C=C2)C</smiles> is (3S,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-3,6-bis(methylsulanyl)piperazine-2,5-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(CCCCCCCCCCCCC)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O</smiles> is A 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both myristoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae. It is also related to or classified as 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol .
The molecule <smiles>C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C</smiles> is an organosiloxane that is pentasiloxane in which all the hydrogens have been replaced by methyl groups. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
The molecule <smiles>S([C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCC(C([2H])([2H])[2H])([2H])[2H])C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> is Leukotriene C4-d5. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>C[N+](C)(C)CCO.[Cl-]</smiles> is a quaternary ammonium salt with choline cation and chloride anion. It has a role as an animal growth promotant. It is a chloride salt and a quaternary ammonium salt. It contains a choline.
The molecule <smiles>C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1C=CC2=O</smiles> is A sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8 and a methylidene group at position 3. Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has the role of metabolite. It has the role of anti-inflammatory agent. It has the role of plant metabolite.  It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone, cyclic ketone.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is N-[(3R,9S,10S)-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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=C(C=C1)C=NNC(=O)C2=CC=CC=C2F)COC3=C(C=C(C=C3)F)F</smiles> is N-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCSCC</smiles> is an ethyl sulfide compound having two ethyl groups attached to a sulfur atom. It is also related to or classified as ethyl sulfide.
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C(N)C(=O)C(C)=C3Oc4c(C)ccc(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CC(=O)CN6C(=O)[C@H](NC5=O)C(C)C)c4N=C13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C</smiles> is actinomycin X2, is a chemotherapy medication used to treat a number of types of cancer and has strong antimicrobial activity against Gram-positive bacteria, including MRSA and non-MRSA. It is given by injection into a vein. Most people develop side effects. Common side effects include bone marrow suppression, vomiting, mouth ulcers, hair loss, liver problems, infections, and muscle pains. Other serious side effects include future cancers, allergic reactions, and tissue death at the site of injection. Use in pregnancy may harm the baby. It is in the cytotoxic antibiotic family of medications. It is believed to work on DNA and  Isoleucyl-tRNA synthetase (IleRS). It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC</smiles> is A sphingomyelin d18:1 in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It is also related to or classified as sphingomyelin d18:1 . It is also related to or classified as sphingomyelin 30:1 .
The molecule <smiles>C(CCCS)CCOP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[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)O)O)N)O)O)O)O</smiles> is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a tetrasaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol.
The molecule <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O</smiles> is A 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both lauroyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae. It is also related to or classified as 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol .
The molecule <smiles>C(C([NH3+])(C)C)(=O)[O-]</smiles> is the zwitterionic form of 2-aminoisobutyric acid obtained by transfer of a proton from the carboxy to the amino group of L-valine; major species at pH 7.3. It is also related to or classified as 2,2-dialkylglycine zwitterion .
The molecule <smiles>O=C1N[C@@H](C(=O)N[C@H]1CC2=CC=CC=C2)CCC(=O)NCCC3=CC=CC=C3</smiles> is 3-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (4R)-4-hydroxypentanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#9 and a (4R)-4-hydroxypentanoic acid.
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation consisting of pelargonidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position. Its functional parent is pelargonidin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as anthocyanin cation .
The molecule <smiles>C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)O)/C</smiles> is a macrolide that is (together with pristinamycin IA) a component of pristinamycin, an oral streptogramin antibiotic produced by Streptomyces pristinaespiralis. Pristinamycin exhibits bactericidal activity against Gram positive organisms including methicillin-resistant Staphylococcus aureus. It has a role as an antibacterial drug and a Mycoplasma genitalium metabolite. It is a lactam, a macrolide, a member of 1,3-oxazoles, a pyrroline, an enamide, a secondary alcohol, a cyclic ketone, a macrolide antibiotic, a tertiary carboxamide and a secondary carboxamide.
The molecule <smiles>CN1CCCC1c1ccc(O)nc1</smiles> is 6-hydroxynicotine. Its functional parent is nicotine. It is also related to or classified as monohydroxypyridine.
The molecule <smiles>O=C(CCC/C=C\C/C=C\CC(/C=C/C(C(CCCCC)O)O)O)[O-]</smiles> is A trihydroxyicosatrienoate that is the conjugate base of 11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as trihydroxyicosatrienoate.
The molecule <smiles>CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C1=C(N=CN1)C(=O)NC2=CC=C(C=C2)Cl</smiles> is (2S)-2-[[[4-[(4-chloroanilino)-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]hexanoic acid tert-butyl ester. It is also related to or classified as tert-butyl ester . It is also related to or classified as aromatic amide.
The molecule <smiles>CC(C)=CCc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> is A dihydroxyflavone that is chrysin substituted by a prenyl group at position 8. It has the role of plant metabolite. Its functional parent is chrysin.  It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>O=C1C2=C(OC(=C1)/C=C/C=C/C)O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)(CCC(C4(C)C)=O)C)C</smiles> is Hebetaeltin E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)/C(=N\\O)/C3=CC=C(C=C3)OCC[C@H](C(=O)[O-])[NH3+]</smiles> is an alpha-amino-acid anion that is the conjugate base of nocardicin A, arising from deprotonation of the carboxy groups and protonation of the amino group. It is a conjugate base of a nocardicin A. It is a conjugate acid of a nocardicin A(2-).
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]C(=O)c1ccc(cc1)S([O-])(=O)=O</smiles> is A doubly-charged sulfonatobenzoate consisting of benzoate having a sufonato group at the 4-position. Its functional parent is benzoate. It is also related to or classified as sulfonatobenzoate.
The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO[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[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)N)O)N)O)N)O)N)NC(=O)N2</smiles> is a tetrasaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a tetrasaccharide derivative.
The molecule <smiles>[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C([O-])=O)C(=C)C4</smiles> is A monocarboxylic acid anion that is the conjugate base of ent-kaur-16-en-19-oic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O</smiles> is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-amino-2-methylpyrimidin-5-ylmethyl] group. An antineoplastic agent especially effective against malignant brain tumors. It has a role as an alkylating agent and an antineoplastic agent. It is an organochlorine compound, an aminopyrimidine and a member of N-nitrosoureas. It is a conjugate base of a nimustine(1+).
The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2C(O)=O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and-beta-D-glucopyranuronic acid residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucuronic acid. Its functional parent is N-acetyl-alpha-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide, monocarboxylic acid.
The molecule <smiles>O[C@@H]1C[NH2+][C@@H](C1)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group cis-4-hydroxy-L-proline; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C(C(C(CCCCC)O)O)O)[O-]</smiles> is A trihydroxyicosatrienoate that is the conjugate base of 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as trihydroxyicosatrienoate.
The molecule <smiles>C(/C=C(/CCC=C(C)C)\C)C/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[C@@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)(O)=O)/C)/C)/C)/C)/C)/C)/C)/C</smiles> is A polyprenyl glycosyl phosphate that is 1-O-phosphono-beta-D-mannopyranose in which one of the hydroxy groups of the phosphate is substituted by a [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy group. It is also related to or classified as polyprenyl glycosyl phosphate.
The molecule <smiles>O1C2=C(C(OC)=C(OC)C=C2)C(=O)C=C1C3=C(OC)C=CC=C3OC</smiles> is Zapotin. It is also related to or classified as ether . 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)NC3CCCCC3)[C@@H](C)CO)C)CNC</smiles> is 1-cyclohexyl-3-[(3R,9R,10R)-12-[(2S)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)C[C@@H](C3=CC(=O)OC3)OC(=O)C)COC(=O)C)(CCl)O</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a neuroprotective agent and a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol. It derives from a tiglic acid.