anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted at positions 1, 4, and 5 by ethyl, 2-isopropylidenehydrazino, and ethoxycarbonyl groups, respectively. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has a role as a neuroprotective agent, an antipsychotic agent, a phosphodiesterase IV inhibitor, an anxiolytic drug, an antidepressant, an alpha-secretase activator and a GABA agent. It is a hydrazone, an ethyl ester and a pyrazolopyridine.
The molecule CC(=CCOC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C is a dihydroxyflavanone that is 5,7-dihydroxyflavanone substituted by a prenyloxy group at position 4' (the 2S stereoisomer). Isolated from Selinum vaginatum and Monotes engleri, it exhibits antifungal activity. It has a role as an antifungal agent and a plant metabolite. It is a dihydroxyflavanone, an aromatic ether and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
The molecule [H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12 [H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12 is A cinchona alkaloid that is cinchonidine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy. It has the role of non-narcotic analgesic . It has the role of antimalarial . It has the role of muscle relaxant . It is also related to or classified as cinchona alkaloid .
The molecule [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COS(O)(=O)=O)O)O)N)O [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COS(O)(=O)=O)O)O)N)O is A 6-O-sulfo-D-glucosamine in which the anomeric centre has beta-configuration. It is also related to or classified as 6-O-sulfo-D-glucosamine  .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC is N-[(3R,9S,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-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule OC(=O)[C@]1(NC(C(C1([2H])[2H])([2H])[2H])([2H])[2H])[2H] OC(=O)[C@]1(NC(C(C1([2H])[2H])([2H])[2H])([2H])[2H])[2H] is L-proline-d7. It is also related to or classified as L-proline  . It is also related to or classified as deuterated compound .
The molecule CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-] is a thiopurine that is 6-mercaptopurine in which the mercapto hydrogen is replaced by a 1-methyl-4-nitroimidazol-5-yl group. It is a prodrug for mercaptopurine and is used as an immunosuppressant, prescribed for the treatment of inflammatory conditions and after organ transplantation and also for treatment of Crohn's didease and MS. It has a role as an antineoplastic agent, an antimetabolite, an immunosuppressive agent, a prodrug, a carcinogenic agent, a DNA synthesis inhibitor and a hepatotoxic agent. It is a thiopurine, a C-nitro compound, a member of imidazoles and an aryl sulfide.
The molecule CN(C)C(=O)C1=CC=C[CH-]1.[CH-]1[CH-][CH-][C-]([CH-]1)C(=O)O.[Fe] is a ferrocene inhibitor of the synthetic exo Diels-Alderase catalytic antibody 13G5, where the (dimethylamino)carbonyl group represents the dienophile and the carboxyl group represents the side chain of the diene. It has a role as an inhibitor. It is a member of ferrocenes and a metallocene. It derives from a hydride of a ferrocene.
The molecule C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@@]4([C@@H]5CC[C@]67[C@H](C(=C)C[C@]6(C5=CC[C@H]4C3(C)C)C)[C@](OC7=O)(C)C(=O)CCC(=C)C)C)OS(=O)(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O is a triterpene glycoside obtained from the New Zealand and South Australian sea cucumber Australostichopus mollis. It has a role as a marine metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a tetrasaccharide derivative, an oligosaccharide sulfate, a lactone, a ketone and an olefinic compound. It derives from a hydride of a lanostane.
The molecule CC(C)[C@]1(CC2=C(C=3C=CC=C(C3N(C)C2=[O+]1)OC)OC)[H] CC(C)[C@]1(CC2=C(C=3C=CC=C(C3N(C)C2=[O+]1)OC)OC)[H] is lunasine. It has the role of antineoplastic agent . It is also related to or classified as peptide  .
The molecule C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O is 1-[2-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCC/C=C\\CCCCCC is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (11Z)-octadec-9-enoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and a hexadecanoic acid.
The molecule CC1=C2C=CC(=C(C2=CC=C1)C(=O)O)[O-] is a member of the class of naphthoates that is 1-naphthoate substituted at positions 2 and 5 by hydroxy and methyl groups respectively; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-hydroxy-5-methyl-1-naphthoic acid.
The molecule C1C[C@@H]([NH2+]C1)C(=O)[O-] is a D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-proline.
The molecule CC1(C2CC(=O)OC1(CC2=O)C)C is a bridged compound that is 1,2-campholide substituted at position 5 by an oxo group. It is a ketolactone and a bridged compound. It derives from a 1,2-campholide.
The molecule CC(C)C1=NC2=C(N=C(N=C2N=C1C(C)C)N)N is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2 and 4 are replaced by amino groups, whilst those at positions 6 and 7 are replaced by isopropyl groups. It has a role as a vibriostatic agent and an antifolate. It is a member of pteridines and a primary amino compound.
The molecule C1=C(C=C(C(=C1O)O)O)C(=O)[O-].[Na+] is an organic sodium salt resulting from the replacement of the proton from the carboxy group of gallic acid by a sodium ion. It has a role as an antineoplastic agent, an antioxidant, an apoptosis inducer, an astringent, a cyclooxygenase 2 inhibitor, a human xenobiotic metabolite and an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It contains a gallate.
The molecule CC(=O)C1CC1=C is a cyclopropane substituted at positions 1 and 2 by methylene and acetyl groups respectively. It is a member of cyclopropanes, a methyl ketone and an olefinic compound.
The molecule CCCC(C(O)C(O)=O)C(O)=O CCCC(C(O)C(O)=O)C(O)=O is A dicarboxylic acid that is malic acid in which one of the hydrogens at position 3 is substituted by a propyl group. Its functional parent is succinic acid . It is a conjugate acid of 3-propylmalate(2-) .  It is also related to or classified as 2-hydroxy carboxylic acid  . It is also related to or classified as dicarboxylic fatty acid , 3-hydroxy carboxylic acid .
The molecule CNC[C@@H](C1=CC(=CC=C1)O)O is a member of the class of the class of phenylethanolamines that is (1R)-2-(methylamino)-1-phenylethan-1-ol carrying an additional hydroxy substituent at position 3 on the phenyl ring. It has a role as an alpha-adrenergic agonist, a cardiotonic drug, a mydriatic agent, a protective agent, a vasoconstrictor agent, a sympathomimetic agent and a nasal decongestant. It is a member of phenylethanolamines, a secondary amino compound and a member of phenols. It is a conjugate base of a phenylephrine(1+).
The molecule C/C=C/C=C/C(=O)[O-].[K+] is a potassium salt having sorbate as the counterion. It has a role as an antimicrobial food preservative. It contains an (E,E)-sorbate.
The molecule O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C/C(/C)=C/C#N O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C/C(/C)=C/C#N is Type III cyanolipid 18:2 ester. It is also related to or classified as nitrile  . It is also related to or classified as fatty acid ester  .
The molecule CC(=O)NC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)O)N)S(=O)(=O)O is a naphthalenesulfonic acid that is 6-aminonaphthalene-2-sulfonic acid carrying additional hydroxy and (4-acetamido-2-sulfophenyl)diazenyl substituents at positions 4 and 5 respectively. The disodium salt is the biological stain 'lissamine fast red'. It has a role as a fluorochrome and a histological dye. It is a member of naphthols, a member of azobenzenes, a member of acetamides and an aminonaphthalenesulfonic acid. It is a conjugate acid of a lissamine fast red(2-).
The molecule CC(C)NC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)C(=O)C3=CC=CC=C3 CC(C)NC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)C(=O)C3=CC=CC=C3 is (2S,3R,4R)-2-[[benzoyl(methyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC1(COC1)C[NH+](C)CC2=CC=C(C=C2)OC is an ammonium ion obtained by protonation of the amino group of 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. The major species at pH 7.3. It is a conjugate acid of a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine.
The molecule CC[C@H](C)[C@H](CC(C)C1CC1C[C@H]([C@@H](CC)C(=O)[O-])O)OC is the conjugate base of methoxymycolic acid type-1 (VII). A class of mycolic acids characterized by the presence of a proximal trans-cyclopropyl group and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.
The molecule CC1CC(CC(C)(C)C1)OC(=O)C(O)c1ccccc1 CC1CC(CC(C)(C)C1)OC(=O)C(O)c1ccccc1 is the ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels. It has the role of vasodilator agent . Its functional parent is mandelic acid . Its functional parent is 3,3,5-trimethylcyclohexanol . It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  .
The molecule C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3 is an extended flavonoid resulting from the formal fusion of a benzene ring with the h side of flavone. A synthetic compound, it is an inhibitor of aromatase (EC 1.14.14.14). It has a role as an EC 1.14.14.14 (aromatase) inhibitor, an aryl hydrocarbon receptor antagonist and an aryl hydrocarbon receptor agonist. It is an organic heterotricyclic compound, an extended flavonoid and a naphtho-gamma-pyrone.
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O is a very long-chain omega-3 fatty acid that is tetracosanoic acid having five double bonds located at positions 9, 12, 15, 18 and 21 (the (9Z,12Z,15Z,18Z,21Z-isomer). It is an omega-3 fatty acid and a tetracosapentaenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoate.
The molecule O(C1C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C)C3)C5=CC=C(O)C=C5)CO)C6OCC(O)(C6O)CO O(C1C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C)C3)C5=CC=C(O)C=C5)CO)C6OCC(O)(C6O)CO is Kaempferol 3-apiosyl-(1->2)-alpha-L-arabinofuranoside-7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC(C)CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isopalmitoyl-CoA. Major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of an isopalmitoyl-CoA.
The molecule CC(=C)C1CCC(=CC1)C(=O)O is an alpha,beta-unsaturated monocarboxylic acid and a cyclohexenecarboxylic acid. It has a role as an antineoplastic agent, a human metabolite and a mouse metabolite. It is a conjugate acid of a perillate.
The molecule [Fe](=O)O[Ni]O[Fe]=O [Fe](=O)O[Ni]O[Fe]=O is A mixed metal oxide with formula Fe2NiO4. It is also related to or classified as mixed metal oxide , iron coordination entity , nickel coordination entity .
The molecule C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@@]4([C@@H]5CC[C@]67[C@H](CC[C@]6(C5=CC[C@H]4C3(C)C)C)[C@](OC7=O)(C)C[C@H](CC(C)C)OC(=O)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC)O)O is a pentacyclic triterpenoid, a glycoside and a carbohydrate derivative. It has a role as an antifungal agent. It derives from a hydride of a lanostane.
The molecule CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC=C)O is an unsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 9-decenoyl-CoA; major species at pH 7.3. It is an unsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 9-decenoyl-CoA.
The molecule CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C(=C(C=C3OC2)OC)CC=C(C)C)OC)O)C is a member of the class of hydroxyisoflavans that is the 7-O-methyl derivative of licoricidin. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is an aromatic ether, a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a licoricidin.
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](COP(=O)(O)O)[C@H]([C@H](CO)O)O)O)O)O is a disaccharide derivative consisting of D-ribitol-5-phosphate having an alpha-L-rhamnosyl residue attached at the 4-position. It is an alditol 5-phosphate and a disaccharide derivative. It derives from a ribitol.
The molecule C(CC/C=C\\C[C@H](C(/C=C/C(C/C=C\\CCCC(=O)O)O)O)O)CCO is an icosanoid that is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid carrying four hydroxy substituents at positions 8, 11, 12 and 20. An intermediary metabolite from the 12(R)-lipoxygenase pathway. It has a role as a human metabolite. It is a long-chain fatty acid, a straight-chain fatty acid, a trienoic fatty acid, an icosanoid and a hydroxy polyunsaturated fatty acid. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid.
The molecule O1[C@@H](N2C=3N=C4N(CCCN4)C(=O)C3N=C2)C[C@H](O)[C@H]1CO O1[C@@H](N2C=3N=C4N(CCCN4)C(=O)C3N=C2)C[C@H](O)[C@H]1CO is 1,N2-propanodeoxyguanosine. It is also related to or classified as nucleobase-containing molecular entity , carbohydrate derivative .
The molecule C[N+](C)(C)CCO C[N+](C)(C)CCO is A choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has the role of neurotransmitter . It has the role of nutrient . It has the role of allergen . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is also related to or classified as cholines .
The molecule CCOC(=O)C1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)O is the carboxylic ester that is the ethyl ester of N-acetylneuraminic acid. It is an ethyl ester and a member of acetamides. It derives from a N-acetylneuraminic acid.
The molecule C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N is a dibenzoazepine derivative, having a carbamoyl group at the ring nitrogen, substituted with an oxo group at C-4 of the azepeine ring which is also hydrogenated at C-4 and C-5. It is a anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy. It has a role as an anticonvulsant and a drug allergen. It is a dibenzoazepine and a cyclic ketone. It contains a carbamoyl group.
The molecule CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid and a cis-vaccenic acid.
The molecule CC1=CCC(C1(C)C)C2=CCC(CC2)C(C)(C)O is a tertiary alcohol and a cyclohexenylalkanol. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.
The molecule [Cl-].[N+](CCO)(C)(C)C [Cl-].[N+](CCO)(C)(C)C is A quaternary ammonium salt with choline cation and chloride anion. It has the role of animal growth promotant . It is also related to or classified as chloride salt , quaternary ammonium salt .
The molecule C1C2(CN1CC3=NC=CS3)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C4=CC=CC=C4 C1C2(CN1CC3=NC=CS3)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C4=CC=CC=C4 is [(2R,3R)-3-phenyl-6-(2-thiazolylmethyl)-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(C)CCCCCCCCCCC(=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 is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of isomyristic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from an isomyristic acid. It is a conjugate acid of an isomyristoyl-CoA(4-).
The molecule C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O is a carbohydrate acid derivative anion that is the conjugate base of cytosylglucuronic acid, obtained by deprotonation of the carboxy group. It has a role as a bacterial metabolite. It is a conjugate base of a cytosylglucuronic acid.
The molecule C(P(=O)(O)O)(P(=O)(O)O)(Cl)Cl is an organochlorine compound that is methylene chloride in which both hydrogens are replaced by phosphonic acid groups. It inhibits bone resorption and soft tissue calcification, and is used (often as the disodium salt tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent and an antineoplastic agent. It is an organochlorine compound, a one-carbon compound and a 1,1-bis(phosphonic acid). It is a conjugate acid of a clondronate(2-).
The molecule CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]1O CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]1O is A derivative of puromycin lacking the O-methyl group on the tyrosyl residue. It is also related to or classified as puromycins .
The molecule CC1=CC2=C(C=C1)[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C is a benzothiazolium ion obtained by methylation of the thiazole nitrogen of 2-[4-(dimethylamino)phenyl]-6-methyl-1,3-benzothiazole; the cationic component of thioflavin T.
The molecule CC(=CCC1=C(C=CC(=C1)C2=CC(=C(C(=C2OC)O)C3=CC=C(C=C3)O)OC)O)C is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3'' and hydroxy groups at positions 2', 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of phenols and a dimethoxybenzene.
The molecule CCCC(=O)/C=C/C=C(/C(=O)O)\\O is an alpha,beta-unsaturated monocarboxylic acid that is nona-2,4-dienoic acid carrying hydroxy and oxo substituents at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-hydroxy-6-oxo-nona-2,4-dienoate.
The molecule C1=NC(=O)NC(=C1C(=O)O)N is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a carboxy group. It has a role as a metabolite. It is an aminopyrimidine, a nucleobase analogue, a pyrimidone and an aromatic carboxylic acid. It derives from a cytosine.
The molecule Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C([O-])=O)[C@@H](O)[C@H]1O Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C([O-])=O)[C@@H](O)[C@H]1O is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-D-mannuronic acid; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1 Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1 is A 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of dGTP, arising from deprotonation of three of the four triphosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of dGTP(4-) . It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion .
The molecule C1CC(C1)CNC[C@H]2[C@@H]([C@@H](N2CC3CC3)CO)C4=CC=CC=C4 C1CC(C1)CNC[C@H]2[C@@H]([C@@H](N2CC3CC3)CO)C4=CC=CC=C4 is [(2R,3S,4R)-4-[(cyclobutylmethylamino)methyl]-1-(cyclopropylmethyl)-3-phenyl-2-azetidinyl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O is a linear amino trisaccharide consisting of D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position. It is an amino trisaccharide and a galactosamine oligosaccharide.
The molecule CCOC(=O)CCCC(C(=C)C(=O)O)C(=O)O is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(ethoxycarbonyl)propyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid, an ethyl ester and a dicarboxylic acid.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O)O)CO)O)O is an amino disaccharide that is D-galactopyranose in which the hydroxy group at position 6 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. It is a N-acyl-hexosamine, an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a N-acetyl-beta-D-glucosamine.
The molecule O(C(=O)CCCCCCC/C=C\C/C=C\CC(OO)/C=C/C)C O(C(=O)CCCCCCC/C=C\C/C=C\CC(OO)/C=C/C)C is methyl 15-hydroperoxy-9Z,12Z,16E-octadecatrienoate.  It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as hydroperoxy fatty ester .
The molecule C(C[C@@H](C(=O)O)N)CC(=O)C(=O)O is an oxo dicarboxylic acid. It derives from a pimelic acid. It is a conjugate acid of a (S)-2-amino-6-oxopimelate.
The molecule CCCC(=O)O[C@@H]1C[C@H]2[C@]([C@@H]([C@H]([C@@H]([C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol.
The molecule CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)C)C(=O)C4=NC=CN=C4)CO CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)C)C(=O)C4=NC=CN=C4)CO is LSM-38702. It is also related to or classified as benzenes , ring assembly , azetidines .