anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O is A dipeptide consisting of L-glutamic acid having an L-alanyl attached to its alpha-amino group. It is also related to or classified as dipeptide  .
The molecule [H][C@@]12CC[C@@]3([H])N1C(N[C@H](CCCCCCC)C2)=NC(C)=C3C(=O)OCCCCCCCCCC1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N [H][C@@]12CC[C@@]3([H])N1C(N[C@H](CCCCCCC)C2)=NC(C)=C3C(=O)OCCCCCCCCCC1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N is A carboxylic ester obtained by the formal condensation of (2aR,7R,8aS)-7-heptyl-4-methyl-2,2a,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl 3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV-1 agent . It is also related to or classified as alkaloid  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as guanidines , pyrrolopyrimidine , triazaacenaphthylene , organic heterotricyclic compound .
The molecule O=C1N2C(C(=O)NC1CC(C)C)CC(C2)O O=C1N2C(C(=O)NC1CC(C)C)CC(C2)O is Cyclo(L-Leu-trans-4-hydroxy-L-Pro). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C1=CC(=CC=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O is a 4-O-beta-D-glucosyl-4-coumaric acid in which the double bond has trans-configuration. It has a role as a plant metabolite. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-4-coumarate.
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@H](CO)NC(=O)C)[C@@H]([C@@H](COS(=O)(=O)O)O)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)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COS(=O)(=O)O)O)O)O)O)NC(=O)C)O)O)O)O is an amino pentasaccharide that is 2-acetamido-2-deoxy-6-O-sulfo-D-glucitol which has been glycosylated at positions 3 and 4 by 6-deoxy-alpha-L-galactopyranosyl and 6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl groups, respectively. It is an oligosaccharide sulfate, an amino pentasaccharide and a member of acetamides.
The molecule [H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O [H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O is A cephalosporin carboxylate anion having (R)-mandelamido and N-methylthiotetrazole side-groups. It is also related to or classified as cephalosporin carboxylic acid anion .
The molecule C=CCCCCCCCCCCCCCCCCCCCCC(=O)O is a tricosenoic acid having a double bond at position 22. It has a role as a metabolite. It derives from a hydride of a tricosanoic acid.
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O is tetraanion of UDP-N-acetyl-D-galactosamine 4,6-bissulfate arising from deprotonation of diphosphate and sulfate groups; major species at pH 7.3. It is a nucleotide-sugar oxoanion and an organosulfate oxoanion. It is a conjugate base of an UDP-N-acetyl-D-galactosamine 4,6-bissulfate.
The molecule C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(O)=O)C(O)=O C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(O)=O)C(O)=O is A tripeptide comprising L-alanyl, gamma-D-glutamyl and meso-diaminopimelic acid residues in a linear sequence. It is a breakdown product of bacterial peptidoglycan and a NOD1 agonist. It has the role of NOD1 agonist . Its functional parent is gamma-D-glutamyl-meso-diaminopimelic acid . It is a conjugate acid of L-alanyl-gamma-D-glutamyl-meso-diaminopimelate(1-) . It is also related to or classified as tripeptide  .
The molecule S(C[C@H]1O[C@@H](O)[C@@H]([C@@H]1O)O)CC[C@H](N)C(=O)O S(C[C@H]1O[C@@H](O)[C@@H]([C@@H]1O)O)CC[C@H](N)C(=O)O is an S-(5-deoxy-D-ribos-5-yl)-L-homocysteine in which the anomeric centre has beta-configuration. It has the role of Escherichia coli metabolite . Its functional parent is L-homocysteine . It is also related to or classified as S-(5-deoxy-D-ribos-5-yl)-L-homocysteine  .
The molecule CCC/C=C\\[C@@H](/C=C/C=C\\CCCCCCCC(=O)[O-])OO is the conjugate base of (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienic acid. It derives from a (9Z,11E,14Z)-octadeca-9,11,14-trienoate. It is a conjugate base of a (9Z,11E,13S,14Z)-13-hydroperoxyoctadecatrienoic acid.
The molecule [H][C@]12CC[C@@]3([H])[C@H]([C@@H](C)N=C(N[C@H](CCCCCCCCC)C1)N23)C(=O)OCCCCCCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N [H][C@]12CC[C@@]3([H])[C@H]([C@@H](C)N=C(N[C@H](CCCCCCCCC)C1)N23)C(=O)OCCCCCCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N is A carboxylic ester obtained by the formal condensation of (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl (3R)-3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV-1 agent . It is also related to or classified as alkaloid  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as guanidines , pyrrolopyrimidine , triazaacenaphthylene , organic heterotricyclic compound .
The molecule O=C1C=2C3=C(C(O)=CC(=C3[C@@H](C)[C@@H](C2C4=C(O)C=CC=C4O)[C@H](CC(=O)C5=C(O)C=CC=C5O)C)O)C(=C1)O O=C1C=2C3=C(C(O)=CC(=C3[C@@H](C)[C@@H](C2C4=C(O)C=CC=C4O)[C@H](CC(=O)C5=C(O)C=CC=C5O)C)O)C(=C1)O is (-)-dalmanol C. It is also related to or classified as benzenes , naphthalenes , ring assembly .
The molecule C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C is LSM-42197. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)C(=O)O is a D-galacturonic acid having a 4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid moiety attached at the 4-position. It is a conjugate acid of a 4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-).
The molecule C(CC(C(=O)O)N)CN=C(N)N is an alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group. It has a role as a fundamental metabolite. It is an alpha-amino acid, a member of guanidines and a polar amino acid. It contains a 3-carbamimidamidopropyl group. It is a conjugate base of an argininium(1+). It is a conjugate acid of an argininate.
The molecule COc1cc2OC(C)(C)C=Cc2c2n(C)c3ccccc3c(=O)c12 COc1cc2OC(C)(C)C=Cc2c2n(C)c3ccccc3c(=O)c12 is an alkaloid antineoplastic agent isolated from Acronychia baueri. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as alkaloid  . It is also related to or classified as acridone derivatives .
The molecule CN(C)CCOP(=O)(O)O is the N,N-dimethyl derivative of ethanolamine phosphate. It has a role as a human metabolite. It is a conjugate acid of a N,N-dimethylethanolamine phosphate(1-).
The molecule C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O is the nucleotide-sugar oxoanion which is the dianion formed from dTDP-4-acetamido-4,6-dideoxy-D-galactose by deprotonation of the two phosphate OH groups. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule C(C=[N+]([O-])[O-])C(=O)[O-] is dianion of 3-aci-nitropropanoic acid arising from deprotonation of carboxy and nitro groups; major species at pH 7.3. It is a conjugate base of a 3-aci-nitropropanoic acid.
The molecule CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C1=O CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C1=O is A member of the class of morpholines that is morpholine-2,5-dione substituted by a benzyl, isopropyl and a methyl group at positions 3, 6 and 4 respectively. It is isolated from the culture broth of the fungus Beauveria bassiana and acts as a platelet aggregation inhibitor. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of platelet aggregation inhibitor .  It is also related to or classified as diketone  . It is also related to or classified as morpholines .
The molecule Cl/C(=C\C)/C12OC1(Cl)C(O)C=C(C2O)OC Cl/C(=C\C)/C12OC1(Cl)C(O)C=C(C2O)OC is Lachnumol A. It is also related to or classified as alcohol  . It is also related to or classified as organochlorine compound  .
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)NC4=CC=CC5=CC=CC=C54 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)NC4=CC=CC5=CC=CC=C54 is 1-[[(3R,9R,10S)-16-[[anilino(oxo)methyl]amino]-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-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CSCCC(C(=O)[O-])[NH3+] is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of methionine; major species at pH 7.3. It is a tautomer of a methionine.
The molecule O([C@H]1[C@H](O)C(O)[C@@H](OC1CO)OC2=C(OC)C(OC)=C3C(OC(=CC3=O)C4=CC(OC)=C(OC)C=C4)=C2)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO O([C@H]1[C@H](O)C(O)[C@@H](OC1CO)OC2=C(OC)C(OC)=C3C(OC(=CC3=O)C4=CC(OC)=C(OC)C=C4)=C2)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO is 6-Hydroxyluteolin 5,6,3',4'-tetramethyl eter 7-cellobioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCF.[Br-] is the organic bromide salt of flutropium. It is used in Japan for the treatment asthma and chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-asthmatic drug. It contains a flutropium.
The molecule [C@]12(N(C(=C(CS1)CN3N(C(C=C3)=N)CCO)C(O)=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H] [C@]12(N(C(=C(CS1)CN3N(C(C=C3)=N)CCO)C(O)=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H] is A cephalosporin compound having [2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. A 4th generation broad-spectrum cephalosporin. It is also related to or classified as cephalosporin  . It is also related to or classified as pyrazoles , 1,3-thiazoles .
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[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O is a branched amino oligosaccharide that is an octadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear heptasaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-beta-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@@H]1[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O)C(O)=O CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@@H]1[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O)C(O)=O is A polyprenyl phospho oligosaccharide where beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units. It is a conjugate acid of beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol(3-) . It is also related to or classified as polyprenyl phospho oligosaccharide .
The molecule OCCC1=C([O-])C(=O)c2ccccc2C1=O OCCC1=C([O-])C(=O)c2ccccc2C1=O is an organic anion that is the monoanion obtained by the deprotonation of the 2-hydroxy group of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is also related to or classified as organic anion .
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4 is N-[[(3R,9S,10S)-16-benzamido-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-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C(O)CCCCC=C=CC#CC#CC(O)CC O=C(O)CCCCC=C=CC#CC#CC(O)CC is Phomallenic acid A. It is also related to or classified as long-chain fatty acid  .
The molecule O[C@H]([C@@H](O)C(O)=O)C(O)=O O[C@H]([C@@H](O)C(O)=O)C(O)=O is the L-enantiomer of tartaric acid. It is a conjugate acid of L-tartrate(1-) . It is also related to or classified as 2,3-dihydroxybutanedioic acid  .
The molecule CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O is dianion of reduced flavin mononucleotide arising from deprotonation of both phosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a FMNH2. It is a conjugate acid of a FMNH2(3-).
The molecule C(CC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N is a glutathione derivative that is glutathione in which the hydrogen attached to the sulfur has been replaced by sulfur has been replaced by a nitroso group. It has a role as a platelet aggregation inhibitor, a bronchodilator agent, a nitric oxide donor and a signalling molecule. It is a glutathione derivative and a nitrosothio compound. It is a conjugate acid of a S-nitrosoglutathione(1-) and a L-gamma-glutamyl-S-nitroso-D-cysteinylglycine(2-).
The molecule [H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O [H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O is the dianion formed by removal of a proton from each of the carboxylic acid groups of cefotetan. It is also related to or classified as dicarboxylic acid dianion  .
The molecule OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O is A ketohexose monophosphate consisting of D-psicose having a phosphate group located at the 6-position. Its functional parent is D-psicose . It is a conjugate acid of D-psicose 6-phosphate(2-) . It is also related to or classified as ketohexose monophosphate .
The molecule CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@]24CCC[C@@]3(CO[C@@H]4O)C)O is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an abietane diterpenoid and a cyclic ether.
The molecule [Na+].OCCC1=C([O-])C(=O)c2ccccc2C1=O [Na+].OCCC1=C([O-])C(=O)c2ccccc2C1=O is an organic sodium salt which is the monosodium salt of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is isolated from the aerial parts of Impatiens balsamina and acts as a selective inhibitor of cyclooxygenase 2 (COX-2) enzyme. It has the role of metabolite . It has the role of cyclooxygenase 2 inhibitor . It is also related to or classified as organic sodium salt .
The molecule O=C1N2C(=NC3=C1C=CC=C3)[C@]4(NC([C@@H]2CC=5C=6C=CC=CC6NC45)=O)C(C)C O=C1N2C(=NC3=C1C=CC=C3)[C@]4(NC([C@@H]2CC=5C=6C=CC=CC6NC45)=O)C(C)C is Sartorymensin. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .
The molecule C[C@@H]([C@H](N)C(=O)N1CCCC1)c1nc(no1)-c1ccc(cc1)S(C)(=O)=O C[C@@H]([C@H](N)C(=O)N1CCCC1)c1nc(no1)-c1ccc(cc1)S(C)(=O)=O is an N-acylpyrrolidine that is the pyrrolidine amide of (2S,3S)-2-amino-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}butanoic acid. It is also related to or classified as N-acylpyrrolidine , 1,2,4-oxadiazole .
The molecule O1C(C=CC1C(C([O-])=O)Cl)=O O1C(C=CC1C(C([O-])=O)Cl)=O is A  monocarboxylic acid anion that is the conjugate base of 5-chloromuconolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as monocarboxylic acid anion  .
The molecule C[N+]1(CCCC1)CCCCCCCCCCCCCCCC[N+]2(CCCC2)C.[Br-].[Br-] is a quaternary ammonium salt that is the dibromide salt of 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium). It is a quaternary ammonium salt and an organic bromide salt. It contains a 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium).
The molecule S(=O)(=O)(O)O.[C@]12(N(C(=C(CS1)CN3N(C(C=C3)=N)CCO)C(O)=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H] S(=O)(=O)(O)O.[C@]12(N(C(=C(CS1)CN3N(C(C=C3)=N)CCO)C(O)=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H] is cefoselis sulfate. Its functional parent is cefoselis . It is also related to or classified as azaheterocycle sulfate salt .
The molecule [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO is A lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional palmitoleoyl group. It is a conjugate acid of (KDO)2-(palmitoleoyl)-lipid IVA(6-) . It is also related to or classified as lipid As .
The molecule C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O is an imidazole compound having a 2,2-bis(phosphono)-2-hydroxyethane-1-yl substituent at the 1-position. It has a role as a bone density conservation agent. It is a member of imidazoles and a 1,1-bis(phosphonic acid).
The molecule [H]C(CO)(CCO)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(=CCC[C@]12[H])C(O)=O [H]C(CO)(CCO)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(=CCC[C@]12[H])C(O)=O is A diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 5-hydroxy-3-(hydroxymethyl)pentyl group at position 5 (the 4aR,5S,6R,8aR stereoisomer). It is isolated from the whole plant of Ballota limbata (Syn.Otostegia limbata) and acts as a lipoxygenase inhibitor. It has the role of metabolite . It has the role of lipoxygenase inhibitor .  It is also related to or classified as diol  . It is also related to or classified as diterpenoid  . It is also related to or classified as octahydronaphthalenes , monocarboxylic acid , carbobicyclic compound .
The molecule O=C1C2C3(C(OC(=O)CO)CC(CC)(C)C(C(C2(CCC3C)CC1)C)O)C O=C1C2C3(C(OC(=O)CO)CC(CC)(C)C(C(C2(CCC3C)CC1)C)O)C is Dihydropleuromutilin. It is also related to or classified as carboxylic ester  . It is also related to or classified as carbotricyclic compound , cyclic ketone .
The molecule C=1(N=C(C(=NC1C)C)C)C C=1(N=C(C(=NC1C)C)C)C is A member of the class of pyrazines that is pyrazine in which all four hydrogens have been replaced by methyl groups. An alkaloid extracted from Chuanxiong (Ligusticum  wallichii). It has the role of antineoplastic agent . It has the role of vasodilator agent . It has the role of platelet aggregation inhibitor . It has the role of neuroprotective agent . It has the role of apoptosis inhibitor . It has the role of bacterial metabolite . It is also related to or classified as alkaloid  . It is also related to or classified as pyrazines .
The molecule C1COCCC1CN2[C@@H]([C@@H](C23CN(C3)CC4=NC=CS4)C5=CC=CC=C5)CO C1COCCC1CN2[C@@H]([C@@H](C23CN(C3)CC4=NC=CS4)C5=CC=CC=C5)CO is [(2S,3S)-1-(4-oxanylmethyl)-3-phenyl-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1CCC(CC1)N=C=O is an isocyanate comprising a cyclohexane core with a single isocyanato substituent. It has a role as an allergen.
The molecule C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine.
The molecule COc1cc(OC)c2c(OC)c3ccoc3nc2c1OC COc1cc(OC)c2c(OC)c3ccoc3nc2c1OC is A quinoline alkaloid that is furo[2,3-b]quinoline bearing four methoxy substituents at positions 4, 5, 7 and 8. It has the role of plant metabolite . It is also related to or classified as quinoline alkaloid , aromatic ether , furoquinoline .
The molecule [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO is A lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having the dodecanoyl group replaced by palmitoleoyl. It is a conjugate acid of (KDO)2-(palmitoleoyl-myristoyl)-lipid A(6-) .  It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .
The molecule [H]C1(CCOC1=O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(=CCC[C@]12[H])C(O)=O [H]C1(CCOC1=O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(=CCC[C@]12[H])C(O)=O is A diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 2-(2-oxotetrahydrofuran-3-yl)ethyl group at position 5 (the 4aR,5S,6R,8aR stereoisomer). It is isolated from the whole plant of Ballota limbata (Syn.Otostegia limbata) and acts as a lipoxygenase inhibitor. It has the role of metabolite . It has the role of lipoxygenase inhibitor .  It is also related to or classified as diterpenoid  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as octahydronaphthalenes , monocarboxylic acid , carbobicyclic compound .