anonymous041/ChEBI-Augmented huggingface dataset:
The molecule COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC(=C(C4=C3)OC)O)O is a berberine alkaloid with formula C19H18NO4 that is isolated from several species of Stephania. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a berberine alkaloid, an organic heterotetracyclic compound and an organic cation.
The molecule CSCC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1 is a dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-methionine. It derives from a L-proline and a L-methionine.
The molecule C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C is 3-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C1N[C@@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)NC2C(C=C)(C)C)CC=4C5=C(C=CC=C5)NC4 O=C1N[C@@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)NC2C(C=C)(C)C)CC=4C5=C(C=CC=C5)NC4 is Fellutanine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O is the simplest member of the class of 4'methoxyisoflavones that is isoflavone substituted by a methoxy group at position 4'. It derives from an isoflavone.
The molecule CSC[C@@H]1[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H](O5)O[C@H]6[C@@H]([C@H](O[C@@H]6OC[C@@H]7[C@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H]([C@H](O8)O)O)O)O)O)CO)O)O)O)CO)O)O)CO)O)O)CO)O)O is an octasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, three mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->2), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.
The molecule CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)OC(CO)CO)O is a 2-monoglyceride resulting from the condensation of the carboxy group of prostaglandin D2 with the 2-hydroxy group of glycerol. It has a role as a human xenobiotic metabolite. It is a 2-monoglyceride, an alicyclic ketone, a prostaglandins D and a secondary allylic alcohol. It derives from a prostaglandin D2.
The molecule [O-]C(=O)C(=O)Cc1ccccc1 [O-]C(=O)C(=O)Cc1ccccc1 is A 2-oxo monocarboxylic acid anion resulting from deprotonation of the carboxy group of keto-phenylpyruvic acid. It has the role of chromogenic compound . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is pyruvate .  It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as phenylpyruvate .
The molecule CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is A (+)-abscisic acid D-glucopyranosyl ester that is derived from beta-D-glucopyranose. Its functional parent is beta-D-glucose . Its functional parent is (+)-abscisic acid . It is also related to or classified as (+)-abscisic acid D-glucopyranosyl ester  .
The molecule C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 3beta-hydroxy-Delta(5)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as a mouse metabolite. It derives from a pregnenolone.
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)/C=C/C[N+](C)(C)C)O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-4-(trimethylammonio)but-2-enoic acid. It derives from a coenzyme A and an (E)-4-(trimethylammonio)but-2-enoic acid. It is a conjugate acid of an (E)-4-(trimethylammonio)but-2-enoyl-CoA(3-).
The molecule CCOP(=S)(OCC)SCSC(C)(C)C is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide.
The molecule NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@H]1O NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@H]1O is A derivative of streptidine having a phosphate group at the 6-position. Its functional parent is streptidine . It is also related to or classified as scyllo-inositol phosphate .
The molecule CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3CC3)C)OC)C CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3CC3)C)OC)C is N-[(5R,6R,9S)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C is N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=CCC1=C(C(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)[O-])C is a phenolate anion that is the conjugate base of xanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a desmethylxanthohumol.
The molecule CCCCCCCCCCCCCCCCC(C)C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with 2-methyloctadecanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
The molecule S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)OC[C@H]3O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)OC[C@H]3O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O is a branched amino nonasaccharide consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage] and two N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl disaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino nonasaccharide and a glucosamine oligosaccharide.
The molecule CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O is a disaccharide derivative comprising methyl alpha-D-galactoside having an alpha-D-galactosyl residue at the 3-position. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-galactose.
The molecule C1=C(NC=N1)CC(=O)O is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-4-yl group. It has a role as a mouse metabolite. It is a monocarboxylic acid and a member of imidazoles. It derives from an acetic acid. It is a conjugate acid of an imidazol-4-ylacetate. It is a tautomer of an imidazol-5-ylacetic acid and a 2H-imidazol-4-ylacetic acid.
The molecule COc1c2ccoc2nc2ccccc12 COc1c2ccoc2nc2ccccc12 is Dictamnine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle , alkaloid antibiotic .
The molecule CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)C4=CC=CC=C4F)O CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)C4=CC=CC=C4F)O is 2-[(3R,6aR,8R,10aR)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=CC(=C(C=C4)N)I)O)O is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and one of the hydrogens of the exocyclic amino function is substituted by a 3-iodo-4-aminobenzyl group. It is a member of adenosines, an organoiodine compound and a monocarboxylic acid amide. It derives from an adenosine.
The molecule C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C is a cholestanoid resulting from the oxidation of (25R)-3beta,26-dihydroxycholest-5-en-7-one to the corresponding carboxylic acid. It has a role as a human xenobiotic metabolite. It is a 3beta-sterol, a 7-oxo steroid, a cholestanoid, an oxysterol, a steroid acid, a monocarboxylic acid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol. It is a conjugate acid of a (25R)-3beta-hydroxycholest-5-en-7-one-26-oate.
The molecule CC(C)(CO)C(=O)C(=O)O is an oxo monocarboxylic acid that is 2-oxobutanoic acid in which both of the hydrogens at position 3 are substituted by methyl groups and one of the hydrogens at position 4 is substituted by a hydroxy group. It is an oxo monocarboxylic acid and a hydroxy monocarboxylic acid. It derives from a pantoic acid. It is a conjugate acid of a 2-dehydropantoate.
The molecule S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@H](NC(=O)C)[C@H](O[C@H]3[C@@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO)[C@H](O[C@@H]3O[C@@H]6[C@H](O)[C@@H](O[C@@H]([C@H]6O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@H](O)[C@H](O)[C@H]9O)CO)[C@H](O)[C@H]8NC(=O)C)CO)CO)O[C@H]%10[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]%10CO)O[C@H]%11[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]%11CO[C@@H]%12O[C@H]([C@@H](O)[C@@H](O)[C@@H]%12O)C)O)CO)O[C@@H]2CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@H](NC(=O)C)[C@H](O[C@H]3[C@@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO)[C@H](O[C@@H]3O[C@@H]6[C@H](O)[C@@H](O[C@@H]([C@H]6O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@H](O)[C@H](O)[C@H]9O)CO)[C@H](O)[C@H]8NC(=O)C)CO)CO)O[C@H]%10[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]%10CO)O[C@H]%11[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]%11CO[C@@H]%12O[C@H]([C@@H](O)[C@@H](O)[C@@H]%12O)C)O)CO)O[C@@H]2CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .
The molecule OC(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCCN)NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=N)N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=N)N)NC([C@H](CCC(=O)N)N)=O)=O)=O)=O)=O)=O)=O)=O OC(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCCN)NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=N)N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=N)N)NC([C@H](CCC(=O)N)N)=O)=O)=O)=O)=O)=O)=O)=O is A 12 amino acid oligopeptide fragment of apelin-13 lacking the terminal L-phenylalanine residue. It has the role of biomarker . It has the role of neuroprotective agent . It has the role of human metabolite . It has the role of human blood serum metabolite . It is also related to or classified as oligopeptide  .
The molecule [H]C(=C([H])C(=O)CC(O)=O)C(O)=O [H]C(=C([H])C(=O)CC(O)=O)C(O)=O is 4-oxohex-2-enedioic acid. Its functional parent is 2-hexenedioic acid . It is a conjugate acid of 4-oxohex-2-enedioate . It is also related to or classified as oxo dicarboxylic acid .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3 is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=CC2=C(C=C1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O is a benzopteridine that is riboflavin in which the methyl group at position 8 is substituted by a dimethylamino group. It has a role as an antimicrobial agent and a bacterial metabolite. It derives from a riboflavin. It is a conjugate acid of a roseoflavin(1-).
The molecule N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O is A C4-dicarboxylate obtained by deprotonation of both carboxy groups of 3-hydroxy-L-aspartic acid. Its functional parent is L-aspartate(2-) . It is also related to or classified as C4-dicarboxylate  .
The molecule [O-]C(CCCCCCCCCCC(CCCCCCO)O)=O [O-]C(CCCCCCCCCCC(CCCCCCO)O)=O is A hydroxy fatty acid anion that is the conjugate base of 12,18-dihydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  .
The molecule CCCCC/C=C\\C[C@H](/C=C/CCCCCCC(=O)O)OO is (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with R-configuration at C-10. It is a conjugate acid of an (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate. It is an enantiomer of an (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid.
The molecule C1=CC=C2C(=C1)C3=CC=CC=C3S2(=O)=O is a sulfone resulting from the oxidation of the sulfur atom of dibenzothiophene. It is a member of dibenzothiophenes and a sulfone. It derives from a dibenzothiophene.
The molecule [Na+].[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1 [Na+].[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1 is the sodium salt of fosinopril. It is used for the treatment of hypertension and heart failure. A pro-drug, its phosphinate ester group is hydrolysed in vivo to give the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It has the role of prodrug . It is also related to or classified as organic sodium salt .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)[O-] is a polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid.
The molecule OC(=O)CC(=O)\C=C/C(O)=O OC(=O)CC(=O)\C=C/C(O)=O is A 4-oxohex-2-enedioic acid with a Z-configuration. It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of maleylacetate . It is also related to or classified as 4-oxohex-2-enedioic acid  .
The molecule C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C is 3-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O is A feruloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-feruloic acid. Its functional parent is coenzyme A . It is a conjugate acid of trans-feruloyl-CoA(4-) . It is also related to or classified as feruloyl-CoA  .
The molecule C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CN)O is a dipeptide composed of glycine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a glycine and a L-tyrosine.
The molecule CCCCCC(=O)/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-] is a polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-ETE. It is an oxo fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of a 15-oxo-ETE.
The molecule [H+].[Cl-].CN\C(NCCSCc1nc[nH]c1C)=N\C#N [H+].[Cl-].CN\C(NCCSCc1nc[nH]c1C)=N\C#N is cimetidine hydrochloride. It has the role of anti-ulcer drug . It is also related to or classified as hydrochloride .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[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)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C is 1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=CN=C(N1)C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)Cl)NCCNC4=NC=C(C=C4)C#N is a member of the class of aminopyrimidines that is 2-aminopyrimidine substituted at positions N2, 5 and 6 by (5-cyanopyridin-2-yl)ethyl, 4-methylimidazol-2-yl and 2,4-dichlorophenyl groups respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of imidazoles, a dichlorobenzene, an aminopyrimidine, an aminopyridine, a cyanopyridine, a secondary amino compound and a diamine.
The molecule [O-]C(=O)CC(=O)C([O-])=O [O-]C(=O)CC(=O)C([O-])=O is A C4-dicarboxylate resuting from deprotonation of both carboxy groups of oxaloacetic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is succinate(2-) .  It is also related to or classified as C4-dicarboxylate  . It is also related to or classified as oxo dicarboxylic acid dianion .
The molecule CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCCS(=O)(=O)[O-])OO is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine; major species at pH 7.3. It is a conjugate base of a N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine.
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)/C=C/C4=CC(=C(C(=C4)OC)O)OC)O is tetraanion of sinapoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a sinapoyl-CoA.
The molecule CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC(O)=O CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC(O)=O is A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypimelic acid. It has the role of mouse metabolite . Its functional parent is pimeloyl-CoA . It is a conjugate acid of 3-hydroxypimeloyl-CoA(5-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as omega-carboxyacyl-CoA  .
The molecule C([C@H]([C@H](C(=O)CC(=O)O)O)O)O is the 3-dehydro-2-deoxy derivative of D-gluconic acid. It is a ketoaldonic acid and a hexonic acid. It derives from a D-gluconic acid. It is a conjugate acid of a 3-dehydro-2-deoxy-D-gluconate.
The molecule C1=CC=CC=2C(=CNC12)C/C=N/O C1=CC=CC=2C(=CNC12)C/C=N/O is an indol-3-ylacetaldehyde oxime in which the oxime moiety has E configuration. It is also related to or classified as indol-3-ylacetaldehyde oxime  .
The molecule C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C is 3-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H]C(=O)[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1NC [H]C(=O)[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1NC is A streptomycin phosphate having the phosphate group placed at the 3''-position. It is also related to or classified as streptomycin phosphate .
The molecule CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)S(=O)(=O)C3=CN(C=N3)C)C)OC)C CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)S(=O)(=O)C3=CN(C=N3)C)C)OC)C is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-8-[(1-methyl-4-imidazolyl)sulfonyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .