anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1=NC2=C(N1)C(=O)NC=N2 is a purine nucleobase that consists of purine bearing an oxo substituent at position 6. It has a role as a fundamental metabolite. It is an oxopurine, a purine nucleobase and a nucleobase analogue. It derives from an adenine.
The molecule COc1cc(O)c2cc(oc2c1)-c1cc(OC)c(C)c(OC)c1C COc1cc(O)c2cc(oc2c1)-c1cc(OC)c(C)c(OC)c1C is Stemofuran R. It has the role of metabolite . It is also related to or classified as benzofurans .
The molecule CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C is Veraguamide D. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .
The molecule CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)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)NC3=CC=C(C=C3)Cl)OC[C@H]1C)C)OC)C is 1-(4-chlorophenyl)-3-[(5S,6R,9R)-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]urea. 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=CC(=C2)NC(=O)COC)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)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3 is 2-methoxy-N-[(5S,6S,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=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-] is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6 as well as a tert-butyl group at position 5. It has a role as an explosive, a fragrance and a carcinogenic agent. It derives from a 1,3,5-trinitrobenzene and a m-xylene.
The molecule C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O)O)C)C)(C)C)O is a pentacyclic triterpenoid that is olean-12-ene substituted by carboxy group at position 28 and hydroxy groups at positions 3, 16 and 21 (the 3beta,16alpha,21beta stereoisomer). It has a role as a metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
The molecule O1[C@@H]([C@@H](N[C@H]2[C@@H](O)[C@H](O)[C@@H](O)C(=C2)CO)[C@H](O)[C@@H](O)[C@H]1OC)C O1[C@@H]([C@@H](N[C@H]2[C@@H](O)[C@H](O)[C@@H](O)C(=C2)CO)[C@H](O)[C@@H](O)[C@H]1OC)C is Acarviosin. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .
The molecule C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[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](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O is an amino tetrasaccharide consisting of beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues linked glycosidically (1->4), to each residue of which is linked (1->3) an alpha-L-fucosyl residue. It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino tetrasaccharide .
The molecule CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(C)cc(C)c1 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(C)cc(C)c1 is A tropane alkaloid that consists of tropine in which the hydrogen of the hydroxy function is substituted by a 3,5-dimethylbenzoyl group. It has the role of serotonergic antagonist . Its functional parent is tropine . It is also related to or classified as benzoate ester , tropane alkaloid .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GalNAc-(1->3)-D-Gal and a beta-D-Galp-(1->3)-beta-D-GalpNAc.
The molecule CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)O)O is a branched amino tetrasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the galactose via an alpha-(2->3) linkage. Corresponds to the carbohydrate portion of ganglioside GM2. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
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)CC(CCC(=O)[O-])O)O is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-hydroxyadipyl-CoA. It is a conjugate base of a 3-hydroxyadipyl-CoA.
The molecule COc1cc(O)c(C)c(c1)-c1cc2c(O)c(C)c(OC)cc2o1 COc1cc(O)c(C)c(c1)-c1cc2c(O)c(C)c(OC)cc2o1 is Stemofuran Q. It has the role of metabolite . It is also related to or classified as benzofurans .
The molecule CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C is Veraguamide C. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .
The molecule C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@@H](O)C2)OC(=O)C(CO)c1ccccc1 C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@@H](O)C2)OC(=O)C(CO)c1ccccc1 is conjugate acid of (6S)-6-hydroxyhyoscyamine arising from protonation of the bridging tertiary amino function. It is a conjugate acid of (6S)-6-hydroxyhyoscyamine . It is also related to or classified as ammonium ion derivative .
The molecule C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C is a steroidal acyl-CoA(4-) resulting from the removal of all four protons from the phosphate groups of chenodeoxycholoyl-CoA. Major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a chenodeoxycholoyl-CoA.
The molecule C(C(C(C=N)O)O)O is a triol consisting of 1-iminobutane with three hydroxy substituents placed at positions 2, 3 and 4. It is an aldimine and a triol. It derives from a hydride of a butane.
The molecule C[C@H](C[C@H]([C@H]([C@H]([C@H](CN)O)O)O)O)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C is a member of the class of hopanoids that is bacteriohopane-31,32,33,34-tetrol carrying an additional amino substituent at position 35. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a primary amino compound and a tetrol.
The molecule CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)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)NC3=CC=C(C=C3)Cl)OC[C@@H]1C)C)OC)C is 1-(4-chlorophenyl)-3-[(5R,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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O is beta-D-GalNAc-(1->3)-D-Gal with beta configuration at the anomeric carbon of the Gal residue. It is also related to or classified as beta-D-GalNAc-(1->3)-D-Gal  .
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4 C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4 is 1-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=C(NC=N1)C[C@@H](C=O)N is an amino aldehyde obtained by partial reduction of the carboxy group of L-histidine It is an amino aldehyde and a member of imidazoles. It is a conjugate base of a L-histidinal(1+).
The molecule C(CCCCO)CCCC(=O)O is an omega-hydroxy fatty acid that is nonanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a nonanoic acid.
The molecule C[C@H]1C(=O)[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C)O is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium doianum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone, a hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a hydride of a friedelane.
The molecule CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C is Veraguamide B. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .
The molecule [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C([O-])=O [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C([O-])=O is dicarboxylate anion of gibberellin A19. It is also related to or classified as gibberellin carboxylic acid anion .
The molecule CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1 is an atropine with a 2S-configuration. Its functional parent is (S)-tropic acid . It is also related to or classified as tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate  .
The molecule CC/C=C\\C[C@@H]1[C@H](CCC1=O)CC(=O)OC is a jasmonate ester that is the methyl ester of jasmonic acid. It has a role as a member of jasmonates, a plant metabolite and a plant hormone. It is a jasmonate ester and a methyl ester.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA.
The molecule COc1cc(OC)c(C)c(c1)-c1cc2c(O)cc(OC)cc2o1 COc1cc(OC)c(C)c(c1)-c1cc2c(O)cc(OC)cc2o1 is Stemofuran P. It has the role of metabolite . It is also related to or classified as benzofurans .
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C is N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-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=C(O)C1N(C(=O)CNC(=O)C(N)CC(C)C)CCC1 O=C(O)C1N(C(=O)CNC(=O)C(N)CC(C)C)CCC1 is A tripeptide composed of L-leucine, glycine and L-proline amino acids joined in sequence by peptide linkages. Its functional parent is glycine . Its functional parent is L-leucine . Its functional parent is L-proline . It is also related to or classified as tripeptide  .
The molecule CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-] is a C76 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoic acid.
The molecule CCCCCCCCCCCCCCCCCC(CC(=O)O)O is a long-chain fatty acid that is icosanoic acid carrying a 3-hydroxy substituent. It has a role as a metabolite. It is a 3-hydroxy fatty acid and a long-chain fatty acid. It derives from an icosanoic acid. It is a conjugate acid of a 3-hydroxyicosanoate.
The molecule CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of nonanoic acid. It derives from a nonanoic acid and a coenzyme A. It is a conjugate acid of a nonanoyl-CoA(4-).
The molecule COc1c(C)c(OC)c(C)c(c1C)-c1cc2c(O)cccc2o1 COc1c(C)c(OC)c(C)c(c1C)-c1cc2c(O)cccc2o1 is Stemofuran O. It has the role of metabolite . It is also related to or classified as benzofurans .
The molecule CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C is Veraguamide A. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .
The molecule C1CCC(CC1)NC\\2C3=C(C=CC(=C3)Br)C(=O)/C2=C/C4=CC=CC=C4 is an aromatic ketone that is 2,3-dihydro-1H-inden-1-one which is substituted at positions 2, 3, and 5 by (E)-benzylidene, cyclohexylamino, and bromine, respectively. A hyperactivator of fibroblast growth factor signaling in transgenic zebrafish that is devoid of developmental toxicity and restores defective MAPK activity caused by overexpression of DUSP1 and DUSP6 in mammalian cells. It has a role as an antineoplastic agent and an apoptosis inducer. It is a secondary amino compound, an aromatic ketone, an organobromine compound, an enone and a member of indanones.
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C is 2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-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 CCCCCCCCCCCCCCCC(=O)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O is a fluorescin compound having a hexadecanoylamino substituent at the 5-position. It has a role as a fluorochrome. It is a xanthene dye and an amidobenzoic acid. It derives from a fluorescin.
The molecule CCCCP(=O)(O)O is a member of the class of phosphonic acids that is phosphonic acid having a butyl group attached to the phosphorous atom.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC(=O)[O-] is an octatriacontapentaenoate that is the conjugate base of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid.
The molecule Cl.CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12 Cl.CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12 is A hydrochloride salt obtained by reaction of (2R,3S)-EHNA with one equivalent of hydrochloric acid. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor . It has the role of EC 3.5.4.4 (adenosine deaminase) inhibitor . It is also related to or classified as hydrochloride .
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)S(=O)(=O)C C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-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 O[C@@](c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl O[C@@](c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl is A (2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol that has S configuration. It is also related to or classified as (2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol  .
The molecule C(CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](C(=O)[O-])[NH3+] is a peptide anion obtained by removal of protons from the three carboxy groups as well as protonation of the amino group of gamma-Glu-Glu; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Glu.
The molecule CC(=C)[C@@H]1CC=C2C[C@@](CC[C@@H]2[C@@]1(C)CCC(=O)O)(C)C=C is a diterpenoid of the class of secoisopimarane isolated from Salvia cinnabarina and has been shown to exhibit antispasmodic, hypotensive and antibacterial activities. It has a role as a metabolite, an antispasmodic drug and an antibacterial agent. It is a diterpenoid, a carbobicyclic compound and a monocarboxylic acid.
The molecule Cn1cncc1C1=C(C(=O)NC1=O)c1c[nH]c2cc(Br)ccc12 Cn1cncc1C1=C(C(=O)NC1=O)c1c[nH]c2cc(Br)ccc12 is didemnimide D. It has the role of metabolite . It is also related to or classified as indoles , pyrroles , maleimides .
The molecule O1[C@@]2([C@]([C@]3([C@@](C(CCC3)(C)C)(CC2)[H])C)(CC(=C1C(O)=O)C4=C(N=C(C=C4)C(O)=O)C(O)=O)[H])C O1[C@@]2([C@]([C@]3([C@@](C(CCC3)(C)C)(CC2)[H])C)(CC(=C1C(O)=O)C4=C(N=C(C=C4)C(O)=O)C(O)=O)[H])C is thallusin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule COc1cc(OC)cc(c1)-c1cc2c(O)cc(OC)cc2o1 COc1cc(OC)cc(c1)-c1cc2c(O)cc(OC)cc2o1 is Stemofuran N. It has the role of metabolite . It is also related to or classified as benzofurans .
The molecule C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)C[C@H](C(C)(C)O)O)O)O is a cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5-diene substituted by hydroxy groups at positions 2, 16, 20, 24 and 25 and oxo groups at positions 1, 11 and 22. It has a role as a plant metabolite. It is a cucurbitacin and a tertiary alpha-hydroxy ketone.
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O is a glycophytoceramide having an alpha-D-Gal-(1->2)alpha-DGal glycosyl group at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antigen.
The molecule OC1=CC=CC(=S)C2=C1C(=O)OS2 OC1=CC=CC(=S)C2=C1C(=O)OS2 is A thiocarbonyl compound that is 3,8-dihydrocyclohepta[c][1,2]oxathiole substituted at positions 3, 4 and 8 by oxo, hydroxy, and thiocarbonyl groups, respectively. It is an antibiotic first isolated in 1984 from the fermentation broth of Pseudomonas sp. CB104. It has the role of antibacterial agent . It has the role of marine metabolite . It has the role of bacterial metabolite .    It is also related to or classified as thionoester  . It is also related to or classified as organic heterobicyclic compound , organic hydroxy compound , organosulfur heterocyclic compound , thiocarbonyl compound .
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@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O)CO)CO)O)O)O)CO)CO)O)O)O)O)O)O)O is a heptasaccharide consisting of two alpha-maltotriose units linked (1->6), with a further alpha-D-glucose unit linked to O-6 of the glucose residue at the non-reducing end. It derives from an alpha-maltotriose.
The molecule CCC[NH+](C\C=C\I)C1CCc2ccc(O)cc2C1 CCC[NH+](C\C=C\I)C1CCc2ccc(O)cc2C1 is an organic cation that is the conjugate acid of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol, arising from protonation of the tertiary amino function. It is a conjugate acid of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA(4-).
The molecule CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC(=C(C=C7)O)OS(=O)(=O)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O is a cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It is used as the sodium salt for the treatment of invasive candidiasis, and of aspergillosis in patients who are intolerant of other therapy. It has a role as an antiinfective agent. It is an echinocandin and an antibiotic antifungal drug.
The molecule COc1cc(O)c(C)c(c1)-c1cc2c(O)cc(OC)cc2o1 COc1cc(O)c(C)c(c1)-c1cc2c(O)cc(OC)cc2o1 is Stemofuran M. It has the role of metabolite . It is also related to or classified as benzofurans .
The molecule Cn1cncc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12 Cn1cncc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12 is didemnimide C. It has the role of metabolite . It is also related to or classified as indoles , pyrroles , maleimides .
The molecule [O-]C(=O)c1ccccn1 [O-]C(=O)c1ccccn1 is A pyridinemonocarboxylate resulting from the removal of a proton from the carboxy group of picolinic acid. It is also related to or classified as pyridinemonocarboxylate .
The molecule C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3 is an N-arylpiperazine that is 2-(piperazin-1-yl)pyridine in which the amino hydrogen is replaced by a 3-(4-fluobenzoyl)propyl group. Used mainly as a tranquiliser for pigs and elephants. It has a role as an antipsychotic agent and a dopaminergic antagonist. It is a N-arylpiperazine, a N-alkylpiperazine, an aminopyridine, a tertiary amino compound, a member of monofluorobenzenes and an aromatic ketone.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)CO)O)O is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-beta-D-Galp.
The molecule C[C@H](CCC(=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 a bile acid that is 5beta-cholan-24-oic acid bearing three hydroxy substituents at positions 3alpha, 7beta and 12alpha. It has a role as a human urinary metabolite and an EC 1.1.1.159 (7alpha-hydroxysteroid dehydrogenase) inhibitor. It is a bile acid, a 3alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a C24-steroid, a trihydroxy-5beta-cholanic acid and a 7beta-hydroxy steroid. It is a conjugate acid of an ursocholate.