anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C(CC=O)C[NH3+] is an ammonium ion that is the conjugate acid of 4-aminobutanal; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 4-aminobutanal.
The molecule N(C(CNC([C@@H]1[C@H](N1)C(OCC)=O)=O)=O)CC(OCC=2C=CC=CC2)=O N(C(CNC([C@@H]1[C@H](N1)C(OCC)=O)=O)=O)CC(OCC=2C=CC=CC2)=O is Ethyl (2S,3S)-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyl]aziridine-2-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as oligopeptide  .
The molecule [H]C([H])=O [H]C([H])=O is an aldehyde resulting from the formal oxidation of methanol. It has the role of disinfectant . It has the role of carcinogenic agent . 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 Escherichia coli metabolite . It has the role of EC 3.5.1.4 (amidase) inhibitor . It has the role of environmental contaminant . It is also related to or classified as aldehyde  . It is also related to or classified as one-carbon compound .
The molecule CC(C)(O)C(O)C(O)c1cc(O)c(cc1O)C(C)(C)C=C CC(C)(O)C(O)C(O)c1cc(O)c(cc1O)C(C)(C)C=C is comosusol D. It has the role of metabolite . It is also related to or classified as hydroquinones  .
The molecule C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O is A branched amino hexasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and two beta-D-N-acetylglucosamine residues linked as shown. It is also related to or classified as amino hexasaccharide .
The molecule C(CCCCCCCC(=O)[O-])CCCCCCC=O is an omega-oxo fatty acid anion that is the conjugate base of 16-oxohexadecanoic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is an omega-oxo fatty acid anion, an aldehydic acid anion and a long-chain fatty acid anion. It is a conjugate base of a 16-oxohexadecanoic acid.
The molecule NC(O)C(O)=O NC(O)C(O)=O is A hydroxy-amino acid that is glycine substituted by a hydroxy group at the alpha-position.   It is also related to or classified as hemiaminal  . It is also related to or classified as glycine derivative , hydroxy-amino acid .
The molecule CC(C)=CCc1cc(O)c(cc1O)C(C)(C)C=C CC(C)=CCc1cc(O)c(cc1O)C(C)(C)C=C is comosusol C. It has the role of metabolite . It is also related to or classified as hydroquinones  .
The molecule OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O is 1,5-anhydro-D-fructose.  It is also related to or classified as anhydrohexose  . It is also related to or classified as 3-pyrones , triol , cyclic ether , cyclic ketone , organic heterocyclic compound .
The molecule O.O.Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1 O.O.Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1 is the dihydrate of the anhydrous form of cidofovir. A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients. It has the role of antineoplastic agent . It has the role of antiviral drug . It is also related to or classified as hydrate .
The molecule C[C@@H]1C2=C(C[C@H](O1)CC(=O)[O-])C(=O)C3=C(C2=O)C(=O)C(=CC3=O)C4=CC(=C5C(=C4O)C(=C6[C@H](O[C@@H](CC6=C5[O-])CC(=O)[O-])C)O)O is a dicarboxylic acid anion obtained by deprotonation of the carboxy groups as well as the 10'-hydroxy group of actinorhodin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an actinorhodin.
The molecule C([C@@H](N)O)(=O)O C([C@@H](N)O)(=O)O is an alpha-hydroxyglycine that has S configuration. It is also related to or classified as alpha-hydroxyglycine  .
The molecule [H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C [H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C is A cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 6-(dimethylamino)-1-ethylquinolinium-2-yl groups at either end. It has the role of fluorochrome . It is also related to or classified as tertiary amine  . It is also related to or classified as quinolinium ion .
The molecule CC(C)(O)\C=C/c1cc(O)c(cc1O)C(C)(C)C=C CC(C)(O)\C=C/c1cc(O)c(cc1O)C(C)(C)C=C is comosusol B. It has the role of metabolite . It is also related to or classified as hydroquinones  .
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C is N-[(3R,9R,10S)-9-[(dimethylamino)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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COCOC is an acetal that is the dimethyl acetal derivative of formaldehyde. It is an acetal and a diether. It derives from a methanediol.
The molecule CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C is A member of the class of rifamycins that exhibits antibiotic and antitubercular properties. It has the role of antitubercular agent . It has the role of antimicrobial agent . It has the role of bacterial metabolite . It is a conjugate acid of rifamycin SV(1-) .    It is also related to or classified as acetate ester  .  It is also related to or classified as lactam  . It is also related to or classified as macrocycle  . It is also related to or classified as polyphenol , rifamycins , organic heterotetracyclic compound , cyclic ketal .
The molecule C12=CC=CC=C1C(=CN2)[C@@H](C)[C@]3(C([NH+]=C(O3)N)=O)[H] C12=CC=CC=C1C(=CN2)[C@@H](C)[C@]3(C([NH+]=C(O3)N)=O)[H] is an organic cation obtained by protonation at position 3 in the oxazole ring of N-demethylindolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of N-demethylindolmycin . It is also related to or classified as organic cation .
The molecule CC(C)=CCc1cc(O)cc(c1O)\C=C/C(C)(C)O CC(C)=CCc1cc(O)cc(c1O)\C=C/C(C)(C)O is comosusol A. It has the role of metabolite . It is also related to or classified as hydroquinones  .
The molecule [NH4+].[NH4+].P(O)([O-])(O)=O.S(=O)([O-])(O)=O [NH4+].[NH4+].P(O)([O-])(O)=O.S(=O)([O-])(O)=O is an inorganic sulfate salt obtained by reaction of sulfuric acid with one equivalent of ammonium phosphate. It has the role of fertilizer . It is also related to or classified as inorganic phosphate , inorganic sulfate salt , ammonium salt .
The molecule CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl is a ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3. It is a member of monochlorobenzenes, a member of imidazoles, an aromatic ether, a ketone and a hemiaminal ether.
The molecule CC(C)=CCC1=CC(=O)C(=CC1=O)C(C)(C)C=C CC(C)=CCC1=CC(=O)C(=CC1=O)C(C)(C)C=C is 2-(3-methylbut-2-enyl)-5-(2-methylbut-3-en-2-yl)cyclohexa-2,5-diene-1,4-dione. It has the role of metabolite . It is also related to or classified as prenylquinone .
The molecule CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)OC)C is a member of the class of coumestans that is coumestan substituted by hydroxy groups at positions 1 and 9, a methoxy group at position 3 and a prenyl group at position 2 respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a member of coumestans, a polyphenol, a delta-lactone and an aromatic ether. It derives from a coumestan.
The molecule N1(C(C(=O)C=2C1=CC=C(I)C2)=O)CC=3SC=4C=CC=CC4C3 N1(C(C(=O)C=2C1=CC=C(I)C2)=O)CC=3SC=4C=CC=CC4C3 is 1-(Benzothiophen-2-ylmethyl)-5-iodo-indoline-2,3-dione. It has the role of anticoronaviral agent . It is also related to or classified as indoles .
The molecule [C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(=C(C3=O)/C=N/N4CCN(CC4)C)[O-])=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C [C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(=C(C3=O)/C=N/N4CCN(CC4)C)[O-])=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C is major species at pH 7.3. Its functional parent is rifampicin zwitterion . It is also related to or classified as hydroxynaphthoquinone .
The molecule CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2OC)[C@@H]1OC CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2OC)[C@@H]1OC is A disaccharide derivative consisting of 3-O-methyl-alpha-L-rhamnose having a 2,3-di-O-methyl-alpha-L-rhamnosyl residue attached at the 2-position. It is also related to or classified as disaccharide derivative .
The molecule OC(=O)C(\O)=C\c1ccc(O)cc1 OC(=O)C(\O)=C\c1ccc(O)cc1 is A 2-hydroxy monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a hydroxy group and a hydrogen at position 3 is substituted by a 4-hydroxyphenyl group. It has the role of mouse metabolite . Its functional parent is acrylic acid . It is also related to or classified as phenols  . It is also related to or classified as 2-hydroxy monocarboxylic acid .
The molecule CC(C)=CCc1cc(ccc1O)C(C)(C)C=C CC(C)=CCc1cc(ccc1O)C(C)(C)C=C is 2-(3-methylbut-2-enyl)-4-(2-methylbut-3-en-2-yl)phenol. It has the role of metabolite . It is also related to or classified as olefinic compound .
The molecule CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O[C@@H]2[C@@H]([C@H]([C@H](CO2)N)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O is a lipid A derivative in which the phospho group at the anomeric carbon is esterified with a 4-amino-4-deoxy-beta-L-arabinopyranosyl group. It is a conjugate acid of a lipid IIA(3-) and a lipid IIA(2-).
The molecule [C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(C(=C3[O-])/C=N/N4CCN(CC4)C)=O)=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C [C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(C(=C3[O-])/C=N/N4CCN(CC4)C)=O)=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C is major species at pH 7.3. Its functional parent is rifampicin zwitterion . It is also related to or classified as hydroxynaphthoquinone .
The molecule CCCC CCCC is A straight chain alkane composed of 4 carbon atoms. It has the role of food propellant . It has the role of refrigerant .  It is also related to or classified as alkane  . It is also related to or classified as gas molecular entity .
The molecule C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is A  triterpenoid saponin that is  19alpha-hydroxyasiatic acid attached to a beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. It has been isolated from the leaves of Rosa laevigata. It has the role of plant metabolite . Its functional parent is 19alpha-hydroxyasiatic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as pentacyclic triterpenoid , tetrol , triterpenoid saponin , monosaccharide derivative .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)O is a 1,3-diglyceride in which the 1- and 3-acyl groups are specified as palmitoyl and stearoyl respectively (the R-enantiomer). It derives from a hexadecanoic acid and an octadecanoic acid.
The molecule [O-]C(=O)CF [O-]C(=O)CF is A haloacetate(1-) resulting from the deprotonation of the carboxy group of fluoroacetic acid. Its functional parent is acetate . It is also related to or classified as haloacetate(1-)  .
The molecule CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O is A  pentacyclic triterpenoid that is lup-20(29)-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 respectively (the 2alpha,3beta-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , triol , hydroxy monocarboxylic acid .
The molecule N1(C(C(=O)C=2C1=CC=C(I)C2)=O)CC=3OC=4C=CC=CC4C3 N1(C(C(=O)C=2C1=CC=C(I)C2)=O)CC=3OC=4C=CC=CC4C3 is 1-(1-Benzofuran-2-ylmethyl)-5-iodoindole-2,3-dione. It has the role of anticoronaviral agent . It is also related to or classified as benzofurans .
The molecule CC(C)(C)C1=CC=C(C=C1)C(C#N)C(=O)C2=CC=CC=C2C(F)(F)F is a beta-ketonitrile resulting from the hydrolysis and decarboxylation of the proherbicide cyflumetofen. It has a role as an acaricide and a mitochondrial respiratory-chain inhibitor. It is a member of (trifluoromethyl)benzenes, an aromatic ketone and a beta-ketonitrile.
The molecule CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C([O-])=C4C(=O)C(O)(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(C)CC1)=C([O-])C4=C3C2=O CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C([O-])=C4C(=O)C(O)(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(C)CC1)=C([O-])C4=C3C2=O is major species at pH 7.3. Its functional parent is rifampicin zwitterion . It is also related to or classified as phenolate anion .
The molecule OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O is an anhydro sugar of D-glucitol. It has the role of human metabolite . Its functional parent is D-glucitol . It is also related to or classified as anhydro sugar .
The molecule C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O is A  pentacyclic triterpenoid that is asiatic acid substituted by a hydroxy group at position 19. It has been isolated from the leaves of Rosa laevigata. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is asiatic acid . It is also related to or classified as pentacyclic triterpenoid , tetrol , hydroxy monocarboxylic acid .
The molecule C([C@@H](C(=O)[O-])[NH3+])S(=O)(=O)[O-] is a L-alpha-amino acid anion that is the conjugate base of L-cysteic acid arising from deprotonation of the carboxy and sulfo groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate base of a L-cysteic acid.
The molecule [C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(=CC3=O)[O-])=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C [C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(=CC3=O)[O-])=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C is major species at pH 7.3. Its functional parent is rifamycin SV(1-) . It is also related to or classified as hydroxynaphthoquinone .
The molecule O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)CNc1ccccc1C(O)=O O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)CNc1ccccc1C(O)=O is A deoxyribulose phosphate that is D-ribulose 5-phosphate in which the hydroxy group at position 1 is replaced by a 2-carboxyphenylamino group. It has the role of Escherichia coli metabolite . Its functional parent is D-ribulose . Its functional parent is anthranilic acid . It is a conjugate acid of 1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-) . It is also related to or classified as deoxyribulose phosphate .
The molecule C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O is A pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 19 respectively (the 2alpha,3alpha-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , triol , hydroxy monocarboxylic acid .
The molecule C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)OC(=O)C9=CC(=C(C(=C9)OC)OC)OC)OC(=O)C)O is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4,5-trimethoxybenzoic acid.
The molecule [H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC [H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC is A cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 3-ethyl-1,3-benzothiazolium groups at either end. It has the role of fluorochrome . It is also related to or classified as tertiary amine  . It is also related to or classified as benzothiazolium ion .
The molecule [C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(C=C3[O-])=O)=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C [C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(C=C3[O-])=O)=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C is major species at pH 7.3. Its functional parent is rifamycin SV(1-) . It is also related to or classified as hydroxynaphthoquinone .
The molecule CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O is A  pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 respectively (the 2alpha,3alpha-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , triol , hydroxy monocarboxylic acid .
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C is 1-[[(3R,9R,10R)-16-[[anilino(oxo)methyl]amino]-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]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C1O[C@](O)(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4CCC3C2)OC)=O)C O=C1O[C@](O)(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4CCC3C2)OC)=O)C is Hexaricin F. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule C1=CC=C2C=C(C=CC2=C1)C=O is a naphthaldehyde that is naphthalene substituted by a formyl group at position 2. It has a role as a mouse metabolite.
The molecule CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C is A phenolate anion obtained by deprotonation of the 5-hydroxy group of rifamycin SV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .
The molecule CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(O)=O CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(O)=O is A  pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3, 19 and 23 respectively. It has been isolated from the leaves of Rosa laevigata. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , tetrol , hydroxy monocarboxylic acid .
The molecule COC(C)C[197Hg]Cl COC(C)C[197Hg]Cl is chlormerodrin containing the radioactive isotope (197)Hg. It was formerly used as a diagnostic aid in determination of renal function. It has the role of radioactive imaging agent .  It is also related to or classified as chlormerodrin  . It is also related to or classified as isotopically modified compound .
The molecule ClC1=CC(S(=O)(=O)N(CC(=O)NC2CCCC2)C)=CC=C1 ClC1=CC(S(=O)(=O)N(CC(=O)NC2CCCC2)C)=CC=C1 is N-Cyclopentyl-2-(N-methyl3-chlorobenzenesulfonamido)acetamide. It has the role of anticoronaviral agent . It is also related to or classified as sulfonamide  .
The molecule O=C1O[C@](OC)(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4CCC3C2)OC)=O)C O=C1O[C@](OC)(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4CCC3C2)OC)=O)C is Hexaricin G. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
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)C4C(CCCC4=O)O)O is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-6-oxocyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It is a 3-oxo-fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a cyclohexane-1-carbonyl-CoA. It is a conjugate acid of a 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4-).
The molecule CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C([O-])=C4C(=O)C(O)(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C=C(O)C4=C3C2=O CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C([O-])=C4C(=O)C(O)(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C=C(O)C4=C3C2=O is A phenolate anion resulting from the deporotonation of the phenolic hydroxy group of rifamycin SV hemiaminal. The major species at pH 7.3. Its functional parent is rifamycin SV(1-) . It is also related to or classified as phenolate anion .
The molecule CC1(C)CC[C@@]2(CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O CC1(C)CC[C@@]2(CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O is A  pentacyclic triterpenoid that is olean-13(18)-en-28-oic acid substituted by hydroxy groups at positions 2 and 3 (the 2alpha,3beta-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , dihydroxy monocarboxylic acid .
The molecule COc1ccc(cc1OC)C(O)CO COc1ccc(cc1OC)C(O)CO is an ethanediol that is ethane-1,2-diol in which a hydrogen attached to a carbon is replaced by a 3,4-dimethoxyphenyl group. It is also related to or classified as primary alcohol  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as ethanediol , aromatic ether .