mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)CC(=O)OC(C1=CC=CC=C1)C2=CC(=CC(=O)N2)O</smiles> is a carboxylic ester obtained by the formal condensation of the secondary hydroxy group of 4-hydroxy-6-[hydroxy(phenyl)methyl]pyridin-2(1H)-one with 3-methylbutanoic acid. It is isolated from the culture broth of Penicillium sp. SPF-32629 and acts as an inhibitor of the enzyme chymase (EC 3.4.21.39). It has a role as an antimicrobial agent, an EC 3.4.21.39 (chymase) inhibitor and a Penicillium metabolite. It is a carboxylic ester, a pyridone and a monohydroxypyridine.
The molecule <smiles>O[C@H]1C([C@@]2([C@](C3[C@](C4C(C([C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[C@@H](O)C4)(C)C)=CC3)(C(=O)C2)C)(C1)C)C)C(O)(C)C(=O)CCC(OC(=O)C)(C)C</smiles> is (1S,2S,8xi,9beta,16alpha,17xi)-1-(beta-D-Glucopyranosyloxy)-2,16,20-trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholest-5-en-25-yl acetate.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)C(=O)[C@H]1O</smiles> is A keto-disaccharide that is beta-D-galactosyl-(1->4)-beta-D-glucose in which the hydroxy group at position 3 of the galactosyl moiety has been oxidised to the corresponding ketone. It has the role of mouse metabolite. It is also related to or classified as keto-disaccharide.
The molecule <smiles>CC(C)([C@@H](CC\C(=C\CC\C(=C\CC\C(\C)=C\CC1=CC(=O)C=C(C)C1=O)\C)\C)O)O</smiles> is Plastoquinone 2. It has the role of metabolite. It is also related to or classified as 1,4-benzoquinones . It is also related to or classified as diterpenoid .
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CSC(=O)C(C)(C)C</smiles> is the pivalate thioester of tixocortol. It has the role of anti-allergic agent. It has the role of allergen. It has the role of glucocorticoid receptor agonist. Its functional parent is tixocortol. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as pivalate ester .  It is also related to or classified as thioester . It is also related to or classified as corticosteroid.
The molecule <smiles>CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)OC</smiles> is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol, an organooxygen heterocyclic antibiotic and a naphtho-gamma-pyrone. It is a conjugate acid of an aurasperone A(2-).
The molecule <smiles>COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C(=O)O</smiles> is a beta-D-glucoside resulting from the formal condensation of the phenolic hydroxy group of trans-sinapic acid with beta-D-gucopyranose. It is a dimethoxybenzene, a monosaccharide derivative, a methoxycinnamic acid and a beta-D-glucoside. It derives from a trans-sinapic acid. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-sinapate.
The molecule <smiles>C\C(CC\C=C(/C)CC[C@@H](O)C(C)(C)O)=C/CC\C(C)=C\Cc1cc(O)cc(C)c1O</smiles> is Plastoquinone 1. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CS</smiles> is A steroid sulfide in which the sulfanyl group is at C-21 of a polyoxygenated derivative of pregn-4-ene. It has the role of glucocorticoid receptor agonist. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 17alpha-hydroxy steroid, 20-oxo steroid, steroid sulfide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=O</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and 5-oxovaleryl groups at the 1- and 2-positions respectively. It is a conjugate acid of a 1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine.
The molecule <smiles>CCCCCCCCCCCCCCCN(C)Cc1ccccc1</smiles> is Piptamine(antibiotic). It has the role of metabolite. It is also related to or classified as aromatic amine.
The molecule <smiles>CCN(CCO)c1ccc(cc1)\N=N\c1ccc(cc1)[N+]([O-])=O</smiles> is an azo dye with a structure consisting of nitrobenzene substituted on the 4-position of the phenyl group with a 4-[N-ethyl-N-(2-hydroxyethyl)]phenylazo group. It has the role of dye. It has the role of allergen. Its functional parent is azobenzene. It is also related to or classified as azobenzenes . It is also related to or classified as monoazo compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and acetyl respectively. It has a role as a platelet-activating factor receptor agonist. It derives from an acetic acid and a hexadecanoic acid.
The molecule <smiles>O=C(\C=C/[C@@H]1[C@@H](\C=C\c2ccc3OCOc3c2)[C@@H]([C@H]1c1ccc2OCOc2c1)C(=O)N1CCCCC1)N1CCCCC1</smiles> is Pipercyclobutanamide A(rel). It has the role of metabolite. It is also related to or classified as cyclobutanes, benzodioxoles.
The molecule <smiles>CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O</smiles> is an ammonium betaine in which the the ammonium nitrogen is substituted by two methyl groups and a lauramidopropyl group.  It is the major (>50%) component of cocamidopropyl betaine. It has the role of surfactant. It is also related to or classified as ammonium betaine.
The molecule <smiles>CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)OC(=O)CCC</smiles> is a 3',5'-cyclic purine nucleotide that is the 2'-butanoate ester and 6-N-butanoyl derivative of 3',5'-cyclic AMP. It has a role as an agonist, a vasodilator agent and a cardiotonic drug. It is a butyrate ester, a 3',5'-cyclic purine nucleotide and a member of butanamides. It derives from a 3',5'-cyclic AMP.
The molecule <smiles>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)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)NC(=O)C)CCC#C</smiles> is A trisaccharide derivative that is the but-3-yn-1-yl glycoside of alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. Its functional parent is but-3-yn-1-ol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>COc1cc(O)cc(\C=C\c2cccc(OC)c2OC)c1</smiles> is A stilbenoid that is trans-stilbene substituted by a hydroxy group at position 3 and methoxy groups at positions 2', 3' and 5. Isolated from  Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has the role of metabolite. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor.  It is also related to or classified as phenols . It is also related to or classified as stilbenoid, methoxybenzenes.
The molecule <smiles>C[C@H](CC/C=C(\\C)/CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid that is lanosta-7,9(11),24-triene which is substituted by hydroxy groups at positions 3 and 27. It has been isolated from several Ganoderma species. It has a role as a hepatoprotective agent, an antiviral agent and a fungal metabolite. It is a 3beta-sterol, a primary allylic alcohol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane.
The molecule <smiles>C(C)(SC1=C(OCC1)C)=O</smiles> is A member of the class of dihydrofurans that is 4,5-dihydrofuran substituted at positions 2 and 3 by methyl and thioacetoxy groups respectively. It has the role of flavouring agent.  It is also related to or classified as thioacetate ester . It is also related to or classified as dihydrofuran.
The molecule <smiles>COc1cc(O)cc(\C=C\c2cccc(O)c2OC)c1</smiles> is A  stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 3' and methoxy groups at positions 2' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory activity on nitric oxide production. It has the role of metabolite. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is also related to or classified as polyphenol, stilbenoid, methoxybenzenes.
The molecule <smiles>CC(O)C(=O)c1ccccc1</smiles> is an alpha-oxyketone that consists of propiophenone bearing an alpha-hydroxy substituent. Its functional parent is propiophenone. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as aromatic ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCC)O</smiles> is an N-acyl-O-(3-sn-phosphatidyl)-L-serine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-octadecanoyl-sn-glycero-3-phospho-L-serine It derives from a 1-stearoyl-sn-glycero-3-phosphoserine. It is a conjugate acid of a N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine(2-).
The molecule <smiles>OC(=O)CCS</smiles> is A mercaptopropanoic acid that is propanoic acid carrying a sulfanyl group at position 3. It has the role of algal metabolite. It is a conjugate acid of 3-mercaptopropionate. It is also related to or classified as mercaptopropanoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and a hexadecanoic acid. It is a conjugate acid of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-).
The molecule <smiles>COc1cc(O)cc(\C=C\c2ccc(O)c(OC)c2OC)c1</smiles> is A  stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 4' and methoxy groups at positions 2', 3' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has the role of metabolite. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is also related to or classified as polyphenol, stilbenoid, methoxybenzenes.
The molecule <smiles>CC(=O)C(=O)c1ccccc1</smiles> is an alpha-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee. It has the role of plant metabolite. It is also related to or classified as alpha-diketone, aromatic ketone.
The molecule <smiles>CCCCCC(=O)CC(=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 an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxooctanoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an octanoyl-CoA and a 3-oxooctanoic acid. It is a conjugate acid of a 3-oxooctanoyl-CoA(4-).
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCC(=O)N)N</smiles> is an L-glutamine derivative that is the amide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, a L-glutamine derivative and an amino acid amide.
The molecule <smiles>COc1cc(O)cc(\C=C\c2ccc(OC)c(O)c2OC)c1</smiles> is A  stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 3' and methoxy groups at positions 2', 4' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has the role of metabolite. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is also related to or classified as polyphenol, stilbenoid, methoxybenzenes.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=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 polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-) . It is also related to or classified as 3-substituted propionyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as very long-chain acyl-CoA(4-) .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O</smiles> is a linear amino trisaccharide comprising an alpha-N-glycoloylneuraminyl 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>O=C(O)CNC(=N)N</smiles> is the N-amidino derivative of glycine. It has the role of nutraceutical. It has the role of mouse metabolite. It has the role of bacterial metabolite. It has the role of human metabolite. It has the role of rat metabolite. It is a conjugate acid of guanidinoacetate. It is also related to or classified as guanidinoacetic acids.
The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])O</smiles> is an amino-acid betaine that is butanoate substituted with a hydroxy group at position C-3 and a trimethylammonium group at C-4. It has a role as a human metabolite and a mouse metabolite. It derives from a butyrate. It is a conjugate base of a carnitinium.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O</smiles> is A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2, a methyl group at position 3, and hydroxy groups at positions 5 and 7. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor.  It is also related to or classified as phenols . It is also related to or classified as hydroxy-1,4-naphthoquinone.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O</smiles> is A very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 9, 12, 15 and 18 (the 9Z,12Z,15Z,18Z-isomer). It is a conjugate acid of (9Z,12Z,15Z,18Z)-tetracosatetraenoate. It is also related to or classified as omega-6 fatty acid, tetracosatetraenoic acid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@](C)(CCCC(C)(C)O)O)CCC4=CC(=O)CC[C@]34C</smiles> is a cholestanoid that is cholest-4-ene substituted by hydroxy groups at positions 20 and 25 and an oxo group at position 3. Isolated from Stachyurus himalaicus, it exhibits cytotoxic activity against human Hela cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cholestanoid, a 20-hydroxy steroid, a 25-hydroxy steroid and a 3-oxo-Delta(4) steroid.
The molecule <smiles>C[C@H](N)c1nc(C)c(O)n1CC(O)=O</smiles> is A hydroxyimidazole that has an imidazole core with carboxymethyl, 1-aminoethyl, methyl and hydroxy groups at the 1-, 2-, 4- and 5-positions respectively (the S enantiomer). It is also related to or classified as monocarboxylic acid, primary amino compound, hydroxyimidazole, imidazoles.
The molecule <smiles>CC(C)=CCC\C(C)=C\C[C@]12O[C@@]1(C)C(=O)c1c(O)cc(O)cc1C2=O</smiles> is an organic heterotricyclic compound resulting from the formal epoxidation of the 2-3 double bond of the 1,4-naphthoquinone moiety of phosphatoquinone B. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor.  It is also related to or classified as epoxide . It is also related to or classified as phenols . It is also related to or classified as organic heterotricyclic compound, cyclic ketone.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=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 (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism. Its functional parent is (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid. It is a conjugate acid of (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA(4-). It is also related to or classified as unsaturated fatty acyl-CoA, very long-chain fatty acyl-CoA.
The molecule <smiles>CCCCCC/C=C/CC(=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 trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-dec-3-enoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a 4-saturated-trans-3-enoyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-dec-3-enoyl-CoA.
The molecule <smiles>O=C(N1CCC(N2C=3C(NC2=O)=CC=CC3)CC1)C[C@H]4[C@H](CNCC4)CC5=NOC(=C5)CCCC</smiles> is 1-[1-({(3r,4s)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-4-piperidinyl}acetyl)-4-piperidinyl]-1,3-dihydro-2h-benzimidazol-2-one. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CC(O)=C2C(=O)c3c(O[C@]2(COC(C)=O)[C@@H]1OC(C)=O)ccc(c3O)-c1ccc(O)c2C(=O)C3=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]3(COC(C)=O)Oc12</smiles> is A member of the class of xanthones that is a dimer isolated from Phomopsis. It exhibits cytotoxic, antimalarial and antitubercular activities. It has the role of metabolite. It has the role of antitubercular agent. It has the role of antineoplastic agent. It has the role of antimalarial. It is also related to or classified as phenols . It is also related to or classified as acetate ester . It is also related to or classified as xanthones, biaryl.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=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 acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C(CC(=O)O)C(=O)C[NH3+]</smiles> is a primary ammonium ion obtained by protonation of the amino group of 5-aminolevulinic acid. It is a conjugate acid of a 5-aminolevulinic acid.
The molecule <smiles>C[C@@H]1CC(O)=C2C(=O)c3c(O)ccc(-c4ccc(O)c5C(=O)C6=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]6(COC(C)=O)Oc45)c3O[C@]2(COC(C)=O)[C@@H]1OC(C)=O</smiles> is A member of the class of  xanthones that is a dimer isolated from Phomopsis. It exhibits cytotoxic, antimalarial and antitubercular activities. It has the role of metabolite. It has the role of antitubercular agent. It has the role of antineoplastic agent. It has the role of antimalarial. It is also related to or classified as phenols . It is also related to or classified as acetate ester . It is also related to or classified as xanthones, biaryl.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism. It has the role of mouse metabolite. It is a conjugate acid of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-). It is also related to or classified as unsaturated fatty acyl-CoA, very long-chain fatty acyl-CoA.
The molecule <smiles>C(C[Se]CC(C(=O)O)N)C(C(=O)O)N</smiles> is a member of the class of cystathionines derived from homoselenocysteine and serine residues joined by a selenide bond. It is a member of cystathionines and a selenoamino acid.
The molecule <smiles>[H][C@]12C=C(C)[C@@H](C)[C@@]3([H])[C@H](CC(C)C)NC(=O)[C@@]13C(=O)\C=C\[C@@H](O)C[C@@H](CO)C\C(C)=C\2</smiles> is A cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antineoplastic agent.   It is also related to or classified as macrocycle . It is also related to or classified as cytochalasin, organic heterotricyclic compound.
The molecule <smiles>CC\C=C/C\C=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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O</smiles> is a benzothiadiazine that is 1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide substituted by an isopropyl group at position 3. It has a role as an environmental contaminant, a xenobiotic and a herbicide.
The molecule <smiles>CCCCCCCCCCCC[C@H](C)C(=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 (2S)-2-methylacyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2S)-2-methyltetradecanoyl-CoA; major species at pH 7.3. It is also related to or classified as (2S)-2-methylacyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CC(COCC(COCC(C)O)(COCC(C)O)COCC(C)O)O</smiles> is a hydroxypolyether in which a hydroxy-poly(propylene oxide) chain is connected to each of the methyl groups of neopentane. It is commonly used to crystallise proteins. In the diagram, a + b + c + d ~ 5. It has a role as a crystallisation adjutant.
The molecule <smiles>[H][C@]12C=C(C)[C@@H](C)[C@@]3([H])[C@H](CC(C)C)NC(=O)[C@@]13OC(=O)\C=C/[C@@H](O)C[C@@H](CO)C\C(C)=C\2</smiles> is A cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has the role of antineoplastic agent. It has the role of fungal metabolite. It is also related to or classified as cytochalasin, macrolide antibiotic, organic heterotricyclic compound.
The molecule <smiles>CC1=C(C(=O)C2=C([C@]3([C@@H]4[C@@H](N4)CN3C2=C1[O-])OC)COC(=O)N)OC</smiles> is an organic anion obtained by removal of the acidic proton from position 8 of mitomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a mitomycin A.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A  methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 4-methylpentanoyl-CoA; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as methyl-branched fatty acyl-CoA(4-).