anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=O)O is a very long-chain omega-3 fatty acid that is dotriacontapentaenoic acid having six double bonds located at positions 14, 17, 20, 23, 26 and 29 (the 14Z,17Z,20Z,23Z,26Z,29Z-isomer). It is an omega-3 fatty acid and a dotriacontahexaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoate.
The molecule C1=CC=CC=2C1=NC=C(C2)C=3C=4C(C(CC3)(C)C)=CC=C(C4)C(NC=5C=CC(=CC5)C(=O)O)=O C1=CC=CC=2C1=NC=C(C2)C=3C=4C(C(CC3)(C)C)=CC=C(C4)C(NC=5C=CC(=CC5)C(=O)O)=O is A carboxamide resulting from the formal condensation of the carboxy group of 5,5-dimethyl-8-(quinolin-3-yl)-5,6-dihydronaphthalene-2-carboxylic acid with the amino group of p-aminobenzoic acid. It is a neutral retinoic acid receptor (RAR) alpha-selective antagonist (Ki = 2.5 nM). It displays no significant effect on nuclear receptor corepressor (NCoR) binding; moderately decreases SMRT binding to RAR. It antagonizes agonist-induced coactivator (CoA) recruitment. It has the role of retinoic acid receptor alpha antagonist . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzoic acids , quinolines .
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]3NC(C)=O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](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](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]3NC(C)=O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino pentasaccharide comprising a trisaccahride backbone consisting of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked in sequence (1->4) and (1->3), with alpha-L-fucose residues linked to the galactose and N-acetylglucosamine via (1->2) and (1->3) linkages respectively. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .
The molecule C1=CC=C(C=C1)S(=O)(=O)NCC(=O)OCC(=O)C2=CC=C(C=C2)[N+](=O)[O-] C1=CC=C(C=C1)S(=O)(=O)NCC(=O)OCC(=O)C2=CC=C(C=C2)[N+](=O)[O-] is 2-(benzenesulfonamido)acetic acid [2-(4-nitrophenyl)-2-oxoethyl] ester. It is also related to or classified as alpha-amino acid ester  .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC=C is an alkapentaene that is henicos-1-ene with 4 cis double bonds at positions 6,9,12 and 15. It has a role as an algal metabolite and a lipoxygenase inhibitor.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CC5CC5 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CC5CC5 is N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(C(=O)N\C=C\c4ccc(Br)c(Oc5ccc(CCNC1=O)c(Br)c5O)c4)=N/O)cc(Br)c3O)c(Br)c2 O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(C(=O)N\C=C\c4ccc(Br)c(Oc5ccc(CCNC1=O)c(Br)c5O)c4)=N/O)cc(Br)c3O)c(Br)c2 is A macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has the role of metabolite . It has the role of calcium channel modulator . It is also related to or classified as ketoxime  . It is also related to or classified as lactam  .  It is also related to or classified as organobromine compound  .  It is also related to or classified as macrocycle  . It is also related to or classified as polyphenol , cyclic ether .
The molecule CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O is an N-acetyl-amino acid that is tyrosine with an amine hydrogen substituted by an acetyl group. It has a role as a human urinary metabolite. It is a tyrosine derivative, a N-acetyl-amino acid and a member of phenols. It derives from a tyrosine.
The molecule C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C is a quaternary ammonium salt obtained by formal methylation of the tertiary amino function of 4-diphenylacetoxy-N-methylpiperidine. It has a role as a cholinergic antagonist and a muscarinic antagonist.
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is A amino pentasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .
The molecule CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O is an optically active piperidine alkaloid having a 2-oxo-2-phenylethyl substituent at the 2-position and a 2-hydroxy-2-phenylethyl group at the 6-position. It has a role as a nicotinic acetylcholine receptor agonist. It is a piperidine alkaloid, a tertiary amine and an aromatic ketone.
The molecule CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCCCCCCCCCC is an anionic phospholipid arising from deprotonation of all three free phosphate OH groups of 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate); major species at pH 7. It is a conjugate base of a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate).
The molecule C=CC(=O)N is a member of the class of acrylamides that results from the formal condensation of acrylic acid with ammonia. It has a role as a carcinogenic agent, a neurotoxin, a mutagen, an alkylating agent and a Maillard reaction product. It is a N-acylammonia, a primary carboxamide and a member of acrylamides. It derives from an acrylic acid.
The molecule C1=NC2=C(N1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O)N=C(NC2=O)N is a 2',3'-cyclic purine nucleotide in which guanosine is used as the parent nucleoside. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2',3'-cyclic GMP(1-).
The molecule CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3 is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at position 2 on the indole ring by a 1,1-dimethylallyl group. It is a dipeptide, a member of indoles, a pyrrolopyrazine and an indole alkaloid. It derives from a brevianamide F.
The molecule C1CCN(C1)C(=O)C2=NOC(=C2)C3=CC=CC=C3 C1CCN(C1)C(=O)C2=NOC(=C2)C3=CC=CC=C3 is (5-phenyl-3-isoxazolyl)-(1-pyrrolidinyl)methanone. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .
The molecule C(CC[NH+](CCC[NH3+])CCC[NH3+])C[NH2+]CCC[NH3+] is an organic cation obtained by protonation of the five amino groups of N(4)-aminopropylspermine. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N(4)-aminopropylspermine.
The molecule CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C is a diamino-1,3,5-triazine that is N-tert-butyl-N'-methyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine.
The molecule CN(C)c1ccc(cc1)N=Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 CN(C)c1ccc(cc1)N=Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 is A glycoside comprising beta-lactose having a p-(p-dimethylaminophenylazo)phenyl group at the 1-position. It has the role of dye . It is also related to or classified as glycoside  . It is also related to or classified as monoazo compound , disaccharide derivative .
The molecule C[C@H]([C@H](C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2 is an N-alkylpiperazine that is butane which is substituted by a 3,5-dioxopiperazin-1-yl group at positions 2 and 3. The meso isomer. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer and an antineoplastic agent.
The molecule O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(C(=O)NCCc4ccc(Br)c(Oc5ccc(CCNC1=O)c(Br)c5O)c4Br)=N/O)cc(Br)c3O)c(Br)c2 O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(C(=O)NCCc4ccc(Br)c(Oc5ccc(CCNC1=O)c(Br)c5O)c4Br)=N/O)cc(Br)c3O)c(Br)c2 is bastadin 6. It has the role of metabolite . It has the role of calcium channel modulator . It is also related to or classified as ketoxime  . It is also related to or classified as lactam  .  It is also related to or classified as organobromine compound  .  It is also related to or classified as macrocycle  . It is also related to or classified as polyphenol , cyclic ether .
The molecule CCCC(=O)C1=C([C@@H](OC1=O)CC(=O)OC)O is the methyl ester of carlosic acid. It is a butenolide, a methyl ester, an enol, a ketone and a tetronic acid derivative. It derives from a carlosic acid.
The molecule CC1=C(C(=O)CO1)O is a member of the class of furans that is 5-methyl-2,3-dihydrofuran with a hydroxy group at position 4 and a keto group at position 3. It has a role as a metabolite. It is a member of furans, an enol and a cyclic ketone. It derives from a 5-methyl-2,3-dihydrofuran.
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C\C=C/C=C/CCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C\C=C/C=C/CCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is (3Z,5E)-dodecadienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .
The molecule CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-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 [NH3+][C@H](CS)C(O)=O [NH3+][C@H](CS)C(O)=O is the D-enantiomer of cysteinium. It has the role of fundamental metabolite . It is a conjugate acid of D-cysteine . It is a conjugate acid of D-cysteine zwitterion . It is also related to or classified as cysteinium  .
The molecule CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC is LSM-40448. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)OC CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)OC is 2-[(2R,4aR,12aS)-8-[[(2-fluorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4 is 1-cyclohexyl-3-[(4R,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)CC(=O)C(=O)[O-] is a 2-oxo monocarboxylic acid anion that is the conjugate base of 4-methyl-2-oxopentanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a valerate. It is a conjugate base of a 4-methyl-2-oxopentanoic acid.
The molecule O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(C(=O)NCCc4ccc(Br)c(Oc5ccc(CCNC1=O)c(Br)c5O)c4)=N/O)cc(Br)c3O)c(Br)c2 O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(C(=O)NCCc4ccc(Br)c(Oc5ccc(CCNC1=O)c(Br)c5O)c4)=N/O)cc(Br)c3O)c(Br)c2 is A macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has the role of metabolite . It has the role of calcium channel modulator . It is also related to or classified as ketoxime  . It is also related to or classified as lactam  .  It is also related to or classified as organobromine compound  .  It is also related to or classified as macrocycle  . It is also related to or classified as polyphenol , cyclic ether .
The molecule [H][C@@]1(N\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O [H][C@@]1(N\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O is A dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of oxidized dinoflagellate luciferin. It is also related to or classified as dicarboxylic acid dianion  .
The molecule CC1=C2C(=O)N[C@H](C3=NC(=CO3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N[C@H](C(=N2)O1)C(C)C)C(C)C)C(C)C is a homodetic cyclic peptide that consists of L-valine as the amino acid residue. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
The molecule COC1=CC(=NC(=C1)C2=CC=CC=N2)/C=N/O is a pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a marine metabolite and a bacterial metabolite. It is an aldoxime, an aromatic ether, a member of bipyridines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is an organophosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate functions of 4-O-({poly[1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate It is an organophosphate oxoanion and a polyanionic polymer.
The molecule CCC(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4 is a fatty acid ester obtained by the formal condensation of egonol with propionic acid. It has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a fatty acid ester. It derives from a propionic acid and an egonol. It derives from a hydride of a 1-benzofuran.
The molecule CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)N[C@H](C)C5=CC=CC=C5)N(C3=O)C CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)N[C@H](C)C5=CC=CC=C5)N(C3=O)C is N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .
The molecule [H][C@@]1(N\C([C@@H](CCC(O)=O)[C@@H]1C)=C1\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C(O)=O [H][C@@]1(N\C([C@@H](CCC(O)=O)[C@@H]1C)=C1\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C(O)=O is A member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer). It has the role of oxidized luciferins . It is a conjugate acid of oxidized dinoflagellate luciferin(2-) . It is also related to or classified as oxo dicarboxylic acid , amino dicarboxylic acid , bilenes , non-proteinogenic L-alpha-amino acid .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O)CO)O)NC(=O)C)CO)O)O)O)O)O is an amino tetrasaccharide consisting of alpha-L-fucose, beta-D-galactose, N-acetyl-alpha-D-galactosamine and alpha-D-galactose residues joined in sequence with (1->2)-, (1->3)- and (1->3)-linkages, respectively. It has a role as an epitope. It is an amino tetrasaccharide and a galactosamine oligosaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp.
The molecule CCCNC(=O)N1[C@@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO CCCNC(=O)N1[C@@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO is (2R,3R,4S)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl is an aromatic ketone that is cyclohexane-1,3-dione substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group at position 2. It has a role as an environmental contaminant, a xenobiotic, a herbicide and a carotenoid biosynthesis inhibitor. It is an aromatic ketone, a sulfone, a member of cyclohexanones and a beta-triketone.
The molecule CC/C=C\\C/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\CCC(=O)O)O is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,9E,13Z,16Z,19Z-docosahexaenoic acid with the hydroxy group located at position 11. It has a role as a metabolite.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)[O-] is a triacontatetraenoate that is the conjugate base of (15Z,18Z,21Z,24Z)-triacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (15Z,18Z,21Z,24Z)-triacontatetraenoic acid.
The molecule CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCCC(C)(C)O)/C)/C)/C)C is a carotenol having the structure of 1,2-dihydro-psi,psi-carotene with a hydroxy function at C-1. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol.
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O is dianion of UDP-N-acetyl-alpha-D-glucosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as UDP-monosaccharide(2-)  . It is also related to or classified as nucleotide-sugar oxoanion .
The molecule CC(C)[C@@]1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)[O-])C is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazaquin. It is a conjugate base of a (R)-imazaquin. It is an enantiomer of a (S)-imazaquin(1-).
The molecule C1=CC=C(C=C1)[N+]2=C3C=C(C4=C(C3=NC5=CC=CC=C52)C=CC(=C4)S(=O)(=O)[O-])NC6=C(C=C(C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-] is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 4-[(7-phenyl-3-sulfobenzo[a]phenazin-5-ylidene)amino]benzene-1,3-disulfonic acid. It is a conjugate base of an azocarmine B free acid.
The molecule C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C3C[C@H](C([C@@H](C3)O)CCCO)O)C is a vitamin D that is 19-norcalcitriol carring an additional 3-hydroxypropyl substituent at position 2. A synthetic analogue of vitamin D, it exhibits anticancer properties. It has a role as an antineoplastic agent and an angiogenesis modulating agent. It is a tetrol, an olefinic compound, a vitamin D and a seco-cholestane.
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C is N-[(4S,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O is a glycophytoceramide having a 4-O-(4-methylbenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)C[C@@H]4[C@@H]1C(=C(C4=O)O)C)C(=O)N[C@H]3CC5=CNC6=CC=CC=C65)C)O is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
The molecule CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO is 17alpha,21-dihydroxypregnenolone. It has the role of mouse metabolite . Its functional parent is pregnenolone . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 21-hydroxy steroid .
The molecule CCCCOC(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl CCCCOC(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl is an oxaspiro compound that is 1-oxaspiro[4.5]dec-3-en-2-one substituted by 2,4-dichlorophenyl and (butoxycarbonyl)oxy groups at positions 3 and 4, respectively. It is an acaricide from Zhejiang Udragon Bioscience. It is also related to or classified as dichlorobenzene  . It is also related to or classified as oxaspiro compound , organochlorine acaricide , carbonate ester .
The molecule CCCCCOC(=O)CC is a propanoate ester of pentan-1-ol. It has a role as a fungal metabolite. It derives from a pentan-1-ol.
The molecule O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(C(=O)NCCc4cc(Br)c(O)c(Oc5ccc(CCNC1=O)cc5Br)c4)=N/O)cc(Br)c3O)c(Br)c2 O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(C(=O)NCCc4cc(Br)c(O)c(Oc5ccc(CCNC1=O)cc5Br)c4)=N/O)cc(Br)c3O)c(Br)c2 is A macrocyclic lactam with oximo amide groups having a -E,E configuration. Isolated from the marine sponge Ianthella, it has been shown to exhibit calcium channel modulatory activity. It has the role of metabolite . It has the role of calcium channel modulator . It is also related to or classified as ketoxime  . It is also related to or classified as lactam  .  It is also related to or classified as organobromine compound  .  It is also related to or classified as macrocycle  . It is also related to or classified as polyphenol , cyclic ether .