The molecule <smiles>Nc1c(Cl)c(F)nc(OCC(O)=O)c1Cl</smiles> <smiles>Nc1c(Cl)c(F)nc(OCC(O)=O)c1Cl</smiles> is an aminopyridine that is pyridin-4-amine substituted by chloro groups at positions 3 and 5, a fluoro group at position 6 and a carboxymethoxy group at position 2. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant .   It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as monocarboxylic acid , aromatic ether , aminopyridine .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOP([O-])(=O)OC1CC[N+](C)(C)CC1</smiles> <smiles>CCCCCCCCCCCCCCCCCCOP([O-])(=O)OC1CC[N+](C)(C)CC1</smiles> is A phospholipid consisting of 1,1-dimethylpiperidinium-4-yl hydrogen phosphate in which the hydrogen is replaced by a stearyl (octadecyl) group. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . Its functional parent is octadecan-1-ol . It is also related to or classified as phospholipid  . It is also related to or classified as ammonium betaine .


The molecule <smiles>CC(=C)[C@H](O)COc1ccc(CC(O)=O)cc1</smiles> <smiles>CC(=C)[C@H](O)COc1ccc(CC(O)=O)cc1</smiles> is Stachyline B. It has the role of metabolite . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC(=O)O[C@H]1C=C2[C@H]3CC4=C([C@@]2(CC[NH+]3C)C=C1OC)C(=C(C=C4)OC)O</smiles> is the conjugate acid of 7-O-acetylsalutaridinol arising from protonation of the tertiary amino function. It is a conjugate acid of a 7-O-acetylsalutaridinol.


The molecule <smiles>C1CN(CCC1NC2=NC(=NC3=CC=CC=C32)C4=CN=CC=C4)CC5=CC=CC=C5</smiles> <smiles>C1CN(CCC1NC2=NC(=NC3=CC=CC=C32)C4=CN=CC=C4)CC5=CC=CC=C5</smiles> is A member of the class of quinazolines that is quinazoline which is substituted by a pyridin-3-yl group and a (1-benzylpiperidin-4-yl)nitrilo group at positions 2 and 4, respectively. It is also related to or classified as piperidines , pyridines , aromatic amine , quinazolines , secondary amino compound , tertiary amino compound .


The molecule <smiles>O(C[C@H](COP([O-])(=O)OC[C@H](COC(CCCCCCCCCCCCCCCCC)=O)O)O)C(CCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O(C[C@H](COP([O-])(=O)OC[C@H](COC(CCCCCCCCCCCCCCCCC)=O)O)O)C(CCCCCCCCCCCCCCCCC)=O</smiles> is 1-stearoyl-sn-glycero-3-phospho-(3'-stearoyl-1'-sn-glycerol)(1-). Its functional parent is octadecanoate . It is also related to or classified as (R,S)-2,2'-lysobisphophatidate(1-)  .


The molecule <smiles>NC1(CCC1)c1ccc(cc1)-c1nc2ccn3c(n[nH]c3=O)c2cc1-c1ccccc1</smiles> <smiles>NC1(CCC1)c1ccc(cc1)-c1nc2ccn3c(n[nH]c3=O)c2cc1-c1ccccc1</smiles> is an organic heterotricyclic compound that is [1,2,4]triazolo[3,4-f][1,6]naphthyridin-3(2H)-one substituted by 4-(1-aminocyclobutyl)phenyl and phenyl groups at positions 8 and 9, respectively. It is an allosteric Akt inhibitor. It has the role of autophagy inducer . It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as cyclobutanes , benzenes , organic heterotricyclic compound , primary amino compound .


The molecule <smiles>CC(=C)[C@H](O)COc1ccc(CC=NO)cc1</smiles> <smiles>CC(=C)[C@H](O)COc1ccc(CC=NO)cc1</smiles> is Stachyline A, (E and Z)-. It has the role of metabolite . It is also related to or classified as aldoxime  . It is also related to or classified as aromatic ether .


The molecule <smiles>[C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion that is the dianion of 1D-myo-inositol 1-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an inositol phosphate oxoanion, a myo-inositol phosphate(2-) and a monosaccharide 1-phosphate(2-). It is a conjugate base of a 1D-myo-inositol 1-phosphate.


The molecule <smiles>CCOC(=O)C1=C(NC(=C1C)C(=O)OCC)COC(=O)C2=CC=CC=C2NC(=O)C3=CC=CO3</smiles> <smiles>CCOC(=O)C1=C(NC(=C1C)C(=O)OCC)COC(=O)C2=CC=CC=C2NC(=O)C3=CC=CO3</smiles> is 5-[[[2-[[2-furanyl(oxo)methyl]amino]phenyl]-oxomethoxy]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester. It is also related to or classified as furans , aromatic amide .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O</smiles> is A carbohydrate acid that is heptanoic acid substituted by hydroxy groups at C-2, C-3, C-4, C-5, C-6, and C-7. It has the role of metabolite . Its functional parent is heptanoic acid . It is also related to or classified as monocarboxylic acid , carbohydrate acid .


The molecule <smiles>[H][C@@]1(C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C[C@@H]1CC)C(=C/OC)\C(=O)OC</smiles> <smiles>[H][C@@]1(C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C[C@@H]1CC)C(=C/OC)\C(=O)OC</smiles> is Dihydrocorynantheine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>CC(=O)S</smiles> is a thioacetic acid that is acetic acid in which the oxygen atom of the hydroxy group has been replaced by a sulfur atom. It is a tautomer of an ethanethioic O-acid.


The molecule <smiles>O=C1OC(CC=2C1=C(O)C3=C(O)C(C4=C(O)C5=C(O)C=6C(=O)OC(CC(=O)C)CC6C=C5C=C4OC)=C(OC)C=C3C2)CC(=O)C</smiles> <smiles>O=C1OC(CC=2C1=C(O)C3=C(O)C(C4=C(O)C5=C(O)C=6C(=O)OC(CC(=O)C)CC6C=C5C=C4OC)=C(OC)C=C3C2)CC(=O)C</smiles> is SC-30532. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[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)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[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)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which is (1->4)-linked an N-acetyl-beta-D-glucosaminyl residue, together with two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units linked (1->3) and (1->6). It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O</smiles> <smiles>CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by isobutyl groups (the 3S,6S-diastereomer). It is also related to or classified as 2,5-diketopiperazines  .


The molecule <smiles>[H][C@@]1(C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C[C@H]1CC)C(=C/OC)\C(=O)OC</smiles> <smiles>[H][C@@]1(C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C[C@H]1CC)C(=C/OC)\C(=O)OC</smiles> is Corynantheidine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>C1=C(C(=O)NC(=S)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C[NH3+]</smiles> is an organic cation obtained by protonation of the exocyclic amino group of 5-aminomethyl-2-thiouridine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 5-aminomethyl-2-thiouridine.


The molecule <smiles>BrC1=C2NC=NC2=C(Br)C(Br)=C1Br</smiles> <smiles>BrC1=C2NC=NC2=C(Br)C(Br)=C1Br</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole substituted by bromo groups at positions 4, 5, 6, and 7. It is an ATP competitive casein kinase 2 inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of apoptosis inducer .  It is also related to or classified as organobromine compound  . It is also related to or classified as benzimidazoles .


The molecule <smiles>O1[C@]2(OC3C4[C@]5([C@@H]2OC4N=C(N5)N)[C@@H]([C@H]1[C@]3(O)CO)O)O</smiles> <smiles>O1[C@]2(OC3C4[C@]5([C@@H]2OC4N=C(N5)N)[C@@H]([C@H]1[C@]3(O)CO)O)O</smiles> is Anhydrotetrodotoxin. Its functional parent is tetrodotoxin . It is also related to or classified as quinazoline alkaloid .


The molecule <smiles>CC(=O)\C=C\C1C(C)=CC(O)CC1(C)C</smiles> <smiles>CC(=O)\C=C\C1C(C)=CC(O)CC1(C)C</smiles> is an apo carotenoid monoterpenoid that is alpha-ionone with a hydroxy substituent at position 3. Its functional parent is alpha-ionone . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as apo carotenoid monoterpenoid , methyl ketone .


The molecule <smiles>[H][C@@]1(C[C@]2([H])N(CC[C@@]22C(=O)Nc3ccccc23)C[C@H]1CC)C(=C/OC)\C(=O)OC</smiles> <smiles>[H][C@@]1(C[C@]2([H])N(CC[C@@]22C(=O)Nc3ccccc23)C[C@H]1CC)C(=C/OC)\C(=O)OC</smiles> is Corynoxine. It has the role of metabolite . It is also related to or classified as indolizines .


The molecule <smiles>C/C/1=C\\C[C@H]([C@]([C@H]([C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2)O)(C)O)OC(=O)C</smiles> is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a secondary alcohol, a cembrane diterpenoid, a macrocycle and a tertiary alcohol.


The molecule <smiles>CC1=CC=C(O1)CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@@H](C3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4</smiles> <smiles>CC1=CC=C(O1)CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@@H](C3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4</smiles> is N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methyl-2-furanyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamic acid (phenylmethyl) ester. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC(C)=CCC\C(C)=C\C(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\C(O)=O</smiles> is A polyunsaturated fatty acid that is octa-2,6-dienoic acid bearing two methyl substituents at positions 3 and 7 (the 2E-isomer). It has the role of pheromone . It has the role of antifungal agent . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of melanin synthesis inhibitor . It has the role of plant metabolite . It is a conjugate acid of geranate . It is also related to or classified as monoterpenoid , polyunsaturated fatty acid , methyl-branched fatty acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>[H][C@@]1(C[C@]2([H])N(CC[C@@]22C(=O)Nc3ccccc23)C[C@@H]1CC)C(=C/OC)\C(=O)OC</smiles> <smiles>[H][C@@]1(C[C@]2([H])N(CC[C@@]22C(=O)Nc3ccccc23)C[C@@H]1CC)C(=C/OC)\C(=O)OC</smiles> is Isorhynchophylline. It has the role of metabolite . It is also related to or classified as indolizines .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of dihexadecanoylphosphatidic acid; major species at pH 7.3.


The molecule <smiles>[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C</smiles> <smiles>[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C</smiles> is rhodamine 6G. It has the role of fluorochrome .  It is also related to or classified as rhodamine 6G(1+)  . It is also related to or classified as organic chloride salt , xanthene dye .


The molecule <smiles>COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O</smiles> is A beta-diketone that is curcumin in which both of the double bonds have been reduced to single bonds. It has the role of metabolite . Its functional parent is curcumin . It is also related to or classified as polyphenol , beta-diketone , diarylheptanoid .


The molecule <smiles>[H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)C[C@H]1CC)C(=C/OC)\C(=O)OC</smiles> <smiles>[H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)C[C@H]1CC)C(=C/OC)\C(=O)OC</smiles> is Corynoxine B. It has the role of metabolite . It is also related to or classified as indolizines .


The molecule <smiles>CC(C)([C@@H]([C@H]([C@H](C=O)O)O)OC)O</smiles> is a deoxyhexose derivative that is 5-methylhexanal which has been substituted at position 4 by a methoxy group and at positions 2, 3, and 5 by hydroxy groups (the 2R,3S,4R stereoisomer). It derives from an aldehydo-L-lyxose.


The molecule <smiles>C1=CC=C(C=C1)OCCS(=O)(=O)C2=NC3=CC=CC=C3N2</smiles> <smiles>C1=CC=C(C=C1)OCCS(=O)(=O)C2=NC3=CC=CC=C3N2</smiles> is 2-(2-phenoxyethylsulfonyl)-1H-benzimidazole. It is also related to or classified as sulfoxide  . It is also related to or classified as benzimidazoles .


The molecule <smiles>CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(N=CN2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OC(C)(C)C</smiles> <smiles>CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(N=CN2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OC(C)(C)C</smiles> is (2S)-2-[[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]-3-phenylpropanoic acid tert-butyl ester. It is also related to or classified as tert-butyl ester  . It is also related to or classified as phenylalanine derivative .


The molecule <smiles>COc1cc(CCC(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(CCC(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O</smiles> is A beta-diketone that is curcumin in which one of the double bonds has been reduced to a single bond. Its functional parent is curcumin . It is also related to or classified as 1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione  .


The molecule <smiles>[H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)C[C@@H]1CC)C(=C/OC)\C(=O)OC</smiles> <smiles>[H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)C[C@@H]1CC)C(=C/OC)\C(=O)OC</smiles> is Rhynchophylline. It has the role of metabolite . It is also related to or classified as indolizines .


The molecule <smiles>CC12C3=C(C(=C(C=C3C=O)OC)O)OC(O1)(C4=C(C(=C(C=C4C2=O)OC)O)O)C</smiles> is an organic heterotetracyclic compound that is 11,12-dihydro-6H-6,12-epoxydibenzo[b,f]oxocine substituted by hydroxy groups at positions 4, 7 and 8, methoxy groups at positions 3 and 9, methyl groups at positions 6 and 12, an oxo group at position 11 and a formyl group at position 1. It is isolated as a racemate from Ascochyta and exhibits inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organic heterotetracyclic compound, a cyclic ether, a polyphenol, an aromatic ether, a cyclic ketone, an aldehyde and a bridged compound.


The molecule <smiles>CC(C)C[C@H](NC(=O)OCC1=CC(=CC=C1)C#C)C(=O)N[C@@H](CCC(N)=O)\C=C\S(C)(=O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)OCC1=CC(=CC=C1)C#C)C(=O)N[C@@H](CCC(N)=O)\C=C\S(C)(=O)=O</smiles> is an oligopeptide that is N-[(1E,3S)-6-amino-1-(methanesulfonyl)-6-oxohex-1-en-3-yl]-N(2)-carboxy-L-leucinamide in which the carboxy group is protected by a (3-ethynylphenyl)methyl group. It is a SARS-CoV-2 Nsp5 main protease inhibitor that inhibits SARS-CoV-2 replication. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as oligopeptide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as sulfone  . It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as olefinic compound .


The molecule <smiles>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)\C=C/CCC([O-])=O</smiles> <smiles>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)\C=C/CCC([O-])=O</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2,3-dehydroadipyl-CoA. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>[H][C@@]1(C[C@]2([H])N(CC[C@@]22C(=O)Nc3ccccc23)[C@@H](CC(C)=O)[C@@H]1CC)C(=C/OC)\C(=O)OC</smiles> <smiles>[H][C@@]1(C[C@]2([H])N(CC[C@@]22C(=O)Nc3ccccc23)[C@@H](CC(C)=O)[C@@H]1CC)C(=C/OC)\C(=O)OC</smiles> is Macrophylline B. It has the role of metabolite . It is also related to or classified as indolizines .


The molecule <smiles>C1C(OC(=N1)C2=CC3=CC(=C(C=C3O2)N(CC(=O)[O-])CC(=O)[O-])OCCOC4=CC=CC=C4N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-]</smiles> is the anionic form of fura-2 dye. It has a role as a fluorochrome. It is a member of 1,3-oxazoles and a pentacarboxylic acid anion.


The molecule <smiles>CCOC(=O)C1=C(C2=C(S1)N=C(N=C2SCC(=O)NC3CCS(=O)(=O)C3)C)C</smiles> <smiles>CCOC(=O)C1=C(C2=C(S1)N=C(N=C2SCC(=O)NC3CCS(=O)(=O)C3)C)C</smiles> is 4-[[2-[(1,1-dioxo-3-thiolanyl)amino]-2-oxoethyl]thio]-2,5-dimethyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC(C)=CCC\C(C)=C\C([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\C([O-])=O</smiles> is an unsaturated fatty acid anion that is the conjugate base of geranic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acid anion .


The molecule <smiles>[H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)[C@@H](CC(C)=O)[C@@H]1CC)C(=C/OC)\C(=O)OC</smiles> <smiles>[H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)[C@@H](CC(C)=O)[C@@H]1CC)C(=C/OC)\C(=O)OC</smiles> is Macrophylline A. It has the role of metabolite . It is also related to or classified as indolizines .


The molecule <smiles>C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)O</smiles> is a member of the class of benzothiazoles that is 4-chloro-1,3-benzothiazol-2(3H)-one which is substituted on the nitrogen by a carboxymethyl group and at position 4 by chlorine. A post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a herbicide and a synthetic auxin. It is a member of benzothiazoles, a monocarboxylic acid and an organochlorine pesticide. It is a conjugate acid of a benazolin(1-).


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C</smiles> is A 6-deoxyaltrose that is beta-D-altrofuranose in which the hydroxy group at position 6 has been replaced by a hydrogen. It is also related to or classified as 6-deoxyaltrose .


The molecule <smiles>COCC(=O)N1CC(O)CC1C(O)=O</smiles> <smiles>COCC(=O)N1CC(O)CC1C(O)=O</smiles> is A 4-hydroxyproline substituted at N-1 by an methoxyacetyl group. It has the role of metabolite . Its functional parent is 4-hydroxyproline . It is also related to or classified as hydroxyproline .


The molecule <smiles>[H][C@@]1(C[C@]2([H])[C@]3(CC[N@+]2(C)C[C@@H]1CC)C([O-])=Nc1ccccc31)C(=C/OC)\C(=O)OC</smiles> <smiles>[H][C@@]1(C[C@]2([H])[C@]3(CC[N@+]2(C)C[C@@H]1CC)C([O-])=Nc1ccccc31)C(=C/OC)\C(=O)OC</smiles> is Macrophyllionium. It has the role of metabolite . It is also related to or classified as indolizines .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#32-CoA; major species at pH 7.3. It is a conjugate base of an oscr#32-CoA.


The molecule <smiles>CC1=CC=C(C=C1)N2C(=O)C(=CNC3=C(C=C(C=C3)SC#N)OC)C(=N2)C</smiles> <smiles>CC1=CC=C(C=C1)N2C(=O)C(=CNC3=C(C=C(C=C3)SC#N)OC)C(=N2)C</smiles> is thiocyanic acid [3-methoxy-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4-pyrazolylidene]methylamino]phenyl] ester. It is also related to or classified as aromatic ether , substituted aniline .


The molecule <smiles>CC(C)=CCCC1(C)OC1C=O</smiles> <smiles>CC(C)=CCCC1(C)OC1C=O</smiles> is an epoxide resulting from the formal epoxidation of the double bond between positions 2 and 3 of geranial. Its functional parent is geranial . It is also related to or classified as aldehyde  . It is also related to or classified as epoxide  .


The molecule <smiles>[H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12</smiles> <smiles>[H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12</smiles> is Landomycin S. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>CC(C)C1=C(C(=O)C2=C(C1=O)[C@@H](C=C3[C@@]2(CCCC3(C)C)C)OC(=O)C)OC</smiles> is an abietane diterpenoid that is the acetate ester of 12-methyl-5-dehydrohorminone. Isolated from the roots of Salvia multicaulis, it exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an abietane diterpenoid, an enol ether, an acetate ester and a member of p-quinones. It derives from a 12-methyl-5-dehydrohorminone.


The molecule <smiles>O=C(N1[C@H](CN(C(=O)C)[C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C(O)C(=C3)OC)/C=C/C4=CC=CC=C4</smiles> <smiles>O=C(N1[C@H](CN(C(=O)C)[C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C(O)C(=C3)OC)/C=C/C4=CC=CC=C4</smiles> is Hancockiamide B. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>NC1=NC2=NC=C(N=C2C(=O)N1)[C@H](O)[C@@H](O)CO</smiles> <smiles>NC1=NC2=NC=C(N=C2C(=O)N1)[C@H](O)[C@@H](O)CO</smiles> is A neopterin that has 1S,2S-configuration. It is also related to or classified as neopterin  .


The molecule <smiles>CCOC(=O)N1CC(O)CC1C(O)=O</smiles> <smiles>CCOC(=O)N1CC(O)CC1C(O)=O</smiles> is A 4-hydroxyproline substituted at N-1 by an ethoxycarbonyl group. It has the role of metabolite . Its functional parent is 4-hydroxyproline . It is also related to or classified as hydroxyproline .


The molecule <smiles>[H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12</smiles> <smiles>[H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12</smiles> is Landomycin A. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>C1=C(C2=C(N1)N=C(NC2=O)N)C(=[NH2+])N</smiles> is a carboxamidinium ion that is the conjugate acid of 7-formamidino-7-deazaguanine, arising from selective protonation of the imino nitrogen; major species at pH 7.3. It is a conjugate acid of a 7-formamidino-7-deazaguanine.


The molecule <smiles>[Ir+3]</smiles> <smiles>[Ir+3]</smiles> is iridium(3+). It is also related to or classified as monoatomic trication  . It is also related to or classified as iridium molecular entity .


The molecule <smiles>CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(OC=C2)C</smiles> <smiles>CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(OC=C2)C</smiles> is 4-[[(2-methyl-3-furanyl)-oxomethyl]amino]benzoic acid butyl ester. It is also related to or classified as furans , aromatic amide .


The molecule <smiles>[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[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)CCC=C(C)C)[C@@H]4NC(C)=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[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)CCC=C(C)C)[C@@H]4NC(C)=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A polyprenyl glycosyl phosphate consisting of beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-) . It is also related to or classified as polyprenyl glycosyl phosphate .


The molecule <smiles>[H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1</smiles> <smiles>[H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1</smiles> is Landomycin V. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>C([C@@H](C(=O)O)N)OP(=O)(O)OCC(CO)O</smiles> is a L-serine derivative consisting of L-serine having a 1-glycerophospho group attached to the side-chain hydroxy function. It is a glycerol 1-phosphodiester, a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a glycerol 1-phosphoserine(1-).


The molecule <smiles>C(CC(=O)NO)[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of glutamine hydroxamate; major species at pH 7.3. It is a tautomer of a glutamine hydroxamate.


The molecule <smiles>COCCOC(C)C(O)=O</smiles> <smiles>COCCOC(C)C(O)=O</smiles> is A monocarboxylic acid that is propanoic acid substituted at C-2 by a 2-methoxyethoxy group. It has the role of metabolite .  It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>[H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1</smiles> <smiles>[H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1</smiles> is Landomycin B. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>CC1([C@@H](N[C@H](S1)C(C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)CC2=CC=CC=C2)C(=O)O)C</smiles> is a polypeptide in which the epsilon-amino group of each L-lysine residue in poly-L-lysine is substituted with a benzylpenicilloyl group. It derives from a poly(L-lysine) macromolecule.


The molecule <smiles>O1[C@H]([C@@H](O)[C@H](O)[C@@H]1O)CO</smiles> <smiles>O1[C@H]([C@@H](O)[C@H](O)[C@@H]1O)CO</smiles> is an L-xylofuranose that has alpha- configuration at the anomeric centre. It is also related to or classified as L-xylofuranose  .


The molecule <smiles>CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(NC=N2)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C</smiles> <smiles>CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(NC=N2)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C</smiles> is 4-[[[5-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxohexan-2-yl]amino]-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]benzoic acid ethyl ester. It is also related to or classified as tert-butyl ester  . It is also related to or classified as aromatic amide .


The molecule <smiles>COCCOCCC(O)=O</smiles> <smiles>COCCOCCC(O)=O</smiles> is A monocarboxylic acid that is propanoic acid substituted at C-3 by a 2-methoxyethoxy group. It has the role of metabolite .  It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>[H][C@@]1(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O[C@H](C[C@H]1O)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12</smiles> <smiles>[H][C@@]1(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O[C@H](C[C@H]1O)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12</smiles> is Landomycin F. It has the role of metabolite . It is also related to or classified as anthraquinone .


The molecule <smiles>CC1=CC(=C2C3=C1OCC(C3OC4=C(C2=O)C(=C(C=C4)CC=C(C)C)O)C(C)(C)O)O</smiles> is an organic heterotetracyclic compound that is 1,12a-dihydrochromeno[4,5-bc][1]benzoxepin-7(2H)-one substituted by a hydroxy group at position 8, a 2-hydroxypropan-2-yl group at position 1, a methyl group at position 4 and a prenyl group at position 9. Isolated from Aspergillus, it exhibits inhibitory activity against hepatitis C protease. It has a role as a hepatitis C protease inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a cyclic ketone, a polyphenol, a cyclic ether and a tertiary alcohol.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[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)CCC=C(C)C)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[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)CCC=C(C)C)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A polyprenyl glycosyl phosphate consisting of alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-) . It is also related to or classified as polyprenyl glycosyl phosphate .


The molecule <smiles>[H][C@@]1(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O[C@H](C[C@H]1O)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12</smiles> <smiles>[H][C@@]1(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O[C@H](C[C@H]1O)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12</smiles> is Landomycin D. It has the role of metabolite . It is also related to or classified as anthraquinone .


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is luteolin substituted by a 6-O-malonyl-beta-D-glucopyranosyl moiety at position 7 via glycosidic linkage. It is a beta-D-glucoside, a glycosyloxyflavone, a malonate ester and a trihydroxyflavone. It derives from a luteolin.


The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[H])(C)CC[C@@]([C@H]4C([O-])=O)([C@@H](C(C)C)C)C)C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[H])(C)CC[C@@]([C@H]4C([O-])=O)([C@@H](C(C)C)C)C)C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as glycoside  . It is also related to or classified as carboxylic acid anion  . It is also related to or classified as triterpenoid  .


The molecule <smiles>CCCCC[C@@H](O)[C@@H](O)[C@@H]1C=CC[C@H]2CC(=O)NCCCCNCCCN12</smiles> <smiles>CCCCC[C@@H](O)[C@@H](O)[C@@H]1C=CC[C@H]2CC(=O)NCCCCNCCCN12</smiles> is Cannabisativine. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(=O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A terpene ketone in which an (E,E)-farnesyl group is bonded to one of the alpha-methyls of acetone. It has the role of hormone . It has the role of metabolite . It is also related to or classified as terpene ketone .


The molecule <smiles>Cc1cc(O)c2c(C[C@@H](O)C3=C2C(=O)c2c(O)ccc(O)c2C3=O)c1</smiles> <smiles>Cc1cc(O)c2c(C[C@@H](O)C3=C2C(=O)c2c(O)ccc(O)c2C3=O)c1</smiles> is Landomycinone. It has the role of metabolite . It is also related to or classified as anthraquinone .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)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)O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)O)NC(=O)C)NC(=O)C)O)O)O</smiles> is an amino tetrasaccharide that is 2-acetamido-3-O-(2-acetamido-beta-D-glucopyranosyl)-2-deoxy-alpha-D-galactopyranose in which the 2-acetamido-beta-D-glucopyranosyl moiety has been glycosylated at positions 3 and 4 by alpha-L-fucosyl and beta-D-galactopyranosyl groups, respectively. It is an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc and an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.


The molecule <smiles>C\C=C\C(=O)C1=C(C)C=CCC1(C)C</smiles> <smiles>C\C=C\C(=O)C1=C(C)C=CCC1(C)C</smiles> is A cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group. It has the role of volatile oil component . It has the role of fragrance . It has the role of plant metabolite .   It is also related to or classified as enone  . It is also related to or classified as cyclic monoterpene ketone , apo carotenoid monoterpenoid .


The molecule <smiles>[H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12</smiles> <smiles>[H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12</smiles> is Landomycin U. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(O2)C=C(C(=C3O)CC(C(=C)C)O)O)/C)C</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5,7, 3' and 4', a geranyl group at position 2' and a 2-hydroxy-3-methylbut-3-en-1yl group at position 6. Isolated from Macaranga tanarius, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone, a secondary alcohol and a member of 4'-hydroxyflavanones.


The molecule <smiles>CC(CO)(c1ccc(O)cc1)c1ccc(O)cc1</smiles> <smiles>CC(CO)(c1ccc(O)cc1)c1ccc(O)cc1</smiles> is 2,2-bis(4-hydroxyphenyl)propan-1-ol.  It is also related to or classified as propan-1-ols  . It is also related to or classified as bisphenol .


The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C(=O)OC3=CC=CC=C3C=NNC(=O)C4=CC(=CC=C4)F</smiles> <smiles>C1OC2=C(O1)C=C(C=C2)C(=O)OC3=CC=CC=C3C=NNC(=O)C4=CC(=CC=C4)F</smiles> is 1,3-benzodioxole-5-carboxylic acid [2-[[[(3-fluorophenyl)-oxomethyl]hydrazinylidene]methyl]phenyl] ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O</smiles> <smiles>CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O</smiles> is A dipeptide that is the N-acetyl derivative of carnosine. It has the role of metabolite . Its functional parent is carnosine . It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12</smiles> <smiles>[H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12</smiles> is Landomycin T. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>CC1=C(OC(=O)C(=C1OC)OC)CCCCCCCCCCSC(=O)C</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(acetylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and a thioester.


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylgalactose consisting of beta-D-glucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is alpha-D-galactose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> <smiles>OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> is A organochlorine compound that is  4,4'-dichlorodiphenylmethane in which one of the methylene hydrogens is replaced by a hydroxymethyl group. It has the role of xenobiotic metabolite . Its functional parent is 4,4'-dichlorodiphenylmethane . It is also related to or classified as primary alcohol  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>C[NH2+][C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C([O-])=O</smiles> <smiles>C[NH2+][C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-(3-methylbut-2-enyl)-L-abrine. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1</smiles> <smiles>[H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1</smiles> is Landomycin M. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Br</smiles> is an organobromine compound that is bromobenzene substituted at C-2 and -4 with nitro groups. It is an organobromine compound and a C-nitro compound.


The molecule <smiles>C1=CC(=CC=C1C=C(C#N)C(=O)NCCCN2C=CN=C2)[N+](=O)[O-]</smiles> <smiles>C1=CC(=CC=C1C=C(C#N)C(=O)NCCCN2C=CN=C2)[N+](=O)[O-]</smiles> is 2-cyano-N-[3-(1-imidazolyl)propyl]-3-(4-nitrophenyl)-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2ccc(O)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2ccc(O)c(OC)c2)ccc1O</smiles> is A lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2S,3R,4R-diastereomer). It has the role of antifungal agent . It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as lignan  .  It is also related to or classified as phenols  . It is also related to or classified as oxolanes , aromatic ether .


The molecule <smiles>[H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1</smiles> <smiles>[H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1</smiles> is Landomycin W. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>CC(=O)[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-2-amino-3-oxobutanoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a L-2-amino-3-oxobutanoate. It is a tautomer of a L-2-amino-3-oxobutanoic acid.


The molecule <smiles>CC1=CC2=C(C=C1)N(C3C2CN(CC3)C)C(=S)NC(=O)C4=CC=C(C=C4)Br</smiles> <smiles>CC1=CC2=C(C=C1)N(C3C2CN(CC3)C)C(=S)NC(=O)C4=CC=C(C=C4)Br</smiles> is 4-bromo-N-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>COc1cc(C[C@@H]2CO[C@H]([C@@H]2CO)c2ccc(O)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(C[C@@H]2CO[C@H]([C@@H]2CO)c2ccc(O)c(OC)c2)ccc1O</smiles> is A lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2R,3S,4S-diastereomer). It is also related to or classified as lignan  .  It is also related to or classified as phenols  . It is also related to or classified as oxolanes .


The molecule <smiles>[H][C@]1(C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1CC[C@H](O)[C@H](C)O1</smiles> <smiles>[H][C@]1(C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1CC[C@H](O)[C@H](C)O1</smiles> is Landomycin Q. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>C1CC(=O)NC1C(=O)[O-]</smiles> is the conjugate base of 5-oxoproline. It has a role as a human metabolite. It is a conjugate base of a 5-oxoproline.


The molecule <smiles>CN(C)c1ccc(cc1)\N=N\c1ccccc1C(O)=O</smiles> <smiles>CN(C)c1ccc(cc1)\N=N\c1ccccc1C(O)=O</smiles> is an azo dye consisting of benzoic acid substituted at position 2 by a 4-[(dimethylamino)phenyl]diazenyl group. It has the role of dye . It is a conjugate acid of methyl red(1-) . It is also related to or classified as azobenzenes  . It is also related to or classified as monocarboxylic acid , tertiary amino compound .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2COC(=O)CC(O)=O)O[C@@](C)(CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CO[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2COC(=O)CC(O)=O)O[C@@](C)(CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CO[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O)[C@H]1O</smiles> is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosyl(malonyl)glucosyl moiety at C-3. It has the role of metabolite . Its functional parent is lyciumoside IV . It is also related to or classified as disaccharide derivative , diterpene glycoside .


The molecule <smiles>[H][C@]1(C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1CC[C@H](O)[C@H](C)O1</smiles> <smiles>[H][C@]1(C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1CC[C@H](O)[C@H](C)O1</smiles> is Landomycin P. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>C1=CC=C(C=C1)CS(=O)(=O)F</smiles> is an acyl fluoride with phenylmethanesulfonyl as the acyl group. It has a role as a serine proteinase inhibitor. It derives from a phenylmethanesulfonic acid.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@](C)(CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CO[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@](C)(CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CO[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O)[C@H]1O</smiles> is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosylglucosyl moiety at C-3. It has the role of metabolite . Its functional parent is lyciumoside IV . It is also related to or classified as disaccharide derivative , diterpene glycoside .


The molecule <smiles>[H][C@@]1(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O[C@H](C[C@H]1O)Oc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12</smiles> <smiles>[H][C@@]1(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O[C@H](C[C@H]1O)Oc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12</smiles> is Landomycin O. It has the role of metabolite . It is also related to or classified as angucycline  .


The molecule <smiles>CC1=CC(=CC(=C1O)O)C[C@@H](C(=O)O)N</smiles> is a tyrosine derivative that is L-tyrosine in which the hydrogens at positions 3 and 5 on the phenyl ring are replaced by a methyl and hydroxy groups respectively. It is a member of catechols and a L-tyrosine derivative. It is a tautomer of a 5-hydroxy-3-methyl-L-tyrosine zwitterion.


The molecule <smiles>[H][C@]1(O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)[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)CCC=C(C)C)[C@@H]3NC(C)=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)[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)CCC=C(C)C)[C@@H]3NC(C)=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A polyprenyl glycosyl phosphate consisting of beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-) . It is also related to or classified as polyprenyl glycosyl phosphate .


The molecule <smiles>[H][C@@]1(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O[C@H](C[C@H]1O)Oc1ccc(O)c2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12</smiles> <smiles>[H][C@@]1(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O[C@H](C[C@H]1O)Oc1ccc(O)c2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12</smiles> is Landomycin R. It has the role of metabolite . It is also related to or classified as angucycline  .


The molecule <smiles>C[C@@H](CCC[C@@H](C)CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCCC(C)C</smiles> is (E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate in which both stereocentres have (R)-configuration. It derives from a phytol. It is a conjugate acid of a phytyl diphosphate(3-).


The molecule <smiles>O[C@@H]1[C@H](C(O[C@@H]([C@@H]1O)COS([O-])(=O)=O)O)NC(C)=O</smiles> <smiles>O[C@@H]1[C@H](C(O[C@@H]([C@@H]1O)COS([O-])(=O)=O)O)NC(C)=O</smiles> is N-acetyl-D-6-sulfogalactosamine(1-). It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>CCOC1=C(C=CC(=C1)C(C2=C(NNC2=O)C)C3=C(NNC3=O)C)OS(=O)(=O)C4=CC=CC=C4</smiles> <smiles>CCOC1=C(C=CC(=C1)C(C2=C(NNC2=O)C)C3=C(NNC3=O)C)OS(=O)(=O)C4=CC=CC=C4</smiles> is benzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] ester. It is also related to or classified as benzenesulfonate ester  .


The molecule <smiles>CC(=O)C=C=C1C(C)(C)CC(CC1(C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O</smiles> <smiles>CC(=O)C=C=C1C(C)(C)CC(CC1(C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O</smiles> is 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-3-Buten-2-one. It is also related to or classified as allenes  . It is also related to or classified as terpene glycoside .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@](C)(CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@](C)(CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a glucosyl residue at C-20 and a rhamnosylglucosyl moiety at C-3. It has the role of metabolite . It is also related to or classified as disaccharide derivative , diterpene glycoside .


The molecule <smiles>Cc1cc(O)c2c3C(=O)c4c(O)ccc(O)c4C(=O)c3ccc2c1</smiles> <smiles>Cc1cc(O)c2c3C(=O)c4c(O)ccc(O)c4C(=O)c3ccc2c1</smiles> is 5,6-anhydrolandomycinone. It has the role of metabolite . It is also related to or classified as angucycline  .


The molecule <smiles>C/C=C/C1=CC(=O)C2=C(O1)C(=C(C=C2C)OC)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a member of the class of chromones that is chromone substituted by a methoxy group at position 7, a methyl group at position 5, a propenyl group at position 2 and a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has been isolated from Aloe vera. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor and a plant metabolite. It is a member of chromones, a C-glycosyl compound and an aromatic ether.


The molecule <smiles>CCOC1=C(C=CC=N1)C(=O)OCC(=O)C2=C(N(C(=C2)C)CC3=CC=CO3)C</smiles> <smiles>CCOC1=C(C=CC=N1)C(=O)OCC(=O)C2=C(N(C(=C2)C)CC3=CC=CO3)C</smiles> is 2-ethoxy-3-pyridinecarboxylic acid [2-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>COC(=O)C1=C(C=CC(=C1)NC(=O)C2=C(OC(=C2)C3=CC=C(C=C3)C(F)(F)F)C(F)(F)F)N4CCOCC4</smiles> <smiles>COC(=O)C1=C(C=CC(=C1)NC(=O)C2=C(OC(=C2)C3=CC=C(C=C3)C(F)(F)F)C(F)(F)F)N4CCOCC4</smiles> is 2-(4-morpholinyl)-5-[[oxo-[2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-3-furanyl]methyl]amino]benzoic acid methyl ester. It is also related to or classified as furans , aromatic amide .


The molecule <smiles>CN[C@@H](C)Cc1ccc(CCCCCC(O)=O)cc1</smiles> <smiles>CN[C@@H](C)Cc1ccc(CCCCCC(O)=O)cc1</smiles> is A monocarboxylic acid comprised of hexanoic acid substituted on C-6 by a 4-[(2S)-2-(methylamino)propyl]phenyl group. It has the role of hapten . Its functional parent is hexanoic acid . Its functional parent is methamphetamine . It is also related to or classified as monocarboxylic acid , secondary amino compound .


The molecule <smiles>CC(C)=CCc1c(oc2c3C=CC(C)(C)Oc3cc(O)c2c1=O)-c1ccc(O)cc1O</smiles> <smiles>CC(C)=CCc1c(oc2c3C=CC(C)(C)Oc3cc(O)c2c1=O)-c1ccc(O)cc1O</smiles> is an extended flavonoid that is flavone substituted by hydroxy groups at positions 5, 2' and 4', a prenyl group at position 3 and a 2,2-dimethyl pyran group across positions 7 and 8. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as trihydroxyflavone , extended flavonoid .


The molecule <smiles>CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O</smiles> is a dihydropterin that is biopterin dihydrogenated at positions 7 and 8. It is a member of biopterins and a dihydropterin.


The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1OC(=O)C)O)(C)C)[H])(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1OC(=O)C)O)(C)C)[H])(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)C</smiles> is 2alpha-acetoxyisomotiol. It has the role of fungal metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>COc1ccc(CN)cc1</smiles> <smiles>COc1ccc(CN)cc1</smiles> is an  aralkylamino compound that is benzylamine substituted by a methoxy group at the para position. It is also related to or classified as aromatic ether , primary amino compound , aralkylamino compound .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)C</smiles> is an oxysterol that is the 22R-hydroxy derivative of cholesterol. Its functional parent is cholesterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 22-hydroxy steroid , oxysterol .


The molecule <smiles>C[C@@H]1CC[C@H](O)\C=C\C(=O)O[C@H](C)[C@@H](O)\C=C\C(=O)O1</smiles> <smiles>C[C@@H]1CC[C@H](O)\C=C\C(=O)O[C@H](C)[C@@H](O)\C=C\C(=O)O1</smiles> is Clonostachydiol. It has the role of metabolite . It is also related to or classified as macrodiolide .


The molecule <smiles>CC1=CC(=C2C(=C1)OC3=C(C2=O)[C@H](OC(=O)C=C3Cl)C(=O)OC)O</smiles> is an organic heterotricyclic compound that is 5-chloro-10-hydroxy-8-methyl-1H-oxepino[4,3-b]chromene-3,11-dione which is substituted at positions 1, 5, 8, and 10 by methoxycarbonyl, chlorine, methyl, and hydroxy groups, respectively (the 1S enantiomer). Found in Monilia fructicola and in the mycoherbicide Alternaria sonchi. It has a role as a plant metabolite and a fungal metabolite. It is an organic heterotricyclic compound, an organochlorine compound, an epsilon-lactone and a methyl ester.


The molecule <smiles>S(O[C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)(O)(=O)=O</smiles> <smiles>S(O[C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)(O)(=O)=O</smiles> is A monosaccharide sulfate that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding hydrogen sulfate derivative. Its functional parent is beta-D-glucose . It is also related to or classified as monosaccharide sulfate .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C\\CCCC(=O)[O-])O</smiles> is a thromboxane anion that is the conjugate base of 11-dehydro-thromboxane B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-dehydro-thromboxane B2.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@](C)(CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@](C)(CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to two disaccharide units at C-3 and C-20. It has the role of metabolite . It is also related to or classified as sophoroside  . It is also related to or classified as diterpene glycoside , disaccharide derivative .


The molecule <smiles>CC1(C)CCCc2c3CC[C@](C)(C=C)[C@H](O)c3c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12</smiles> <smiles>CC1(C)CCCc2c3CC[C@](C)(C=C)[C@H](O)c3c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12</smiles> is Xylopimarane. It has the role of metabolite . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC</smiles> is a N-sulfonylurea that is N-carbamoyl-3-(ethylsulfonyl)pyridine-2-sulfonamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen atom. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of pyridines, a N-sulfonylurea, a member of pyrimidines, a sulfone and an aromatic ether.


The molecule <smiles>CN(C)c1ccc(cc1)\N=N\c1ccccc1C([O-])=O</smiles> <smiles>CN(C)c1ccc(cc1)\N=N\c1ccccc1C([O-])=O</smiles> is A benzoate that is the conjugate base of methyl red, obtained by deprotonation of the carboxy group. It is also related to or classified as benzoates .


The molecule <smiles>OC1C(O)C(O)C2OC2C1O</smiles> <smiles>OC1C(O)C(O)C2OC2C1O</smiles> is an epoxide resulting from the epoxidation of the double bond of a conduritol. Its functional parent is conduritol . It is also related to or classified as cyclitol  . It is also related to or classified as epoxide  . It is also related to or classified as tetrol .


The molecule <smiles>[H][C@@]12CC[C@](C)(O)[C@]3([H])[C@@H](O)C(=C)[C@](O)([C@@H](O)C[C@@H]1C)[C@]23[H]</smiles> <smiles>[H][C@@]12CC[C@](C)(O)[C@]3([H])[C@@H](O)C(=C)[C@](O)([C@@H](O)C[C@@H]1C)[C@]23[H]</smiles> is Stereumin J. It has the role of metabolite . It is also related to or classified as tertiary alcohol  .


The molecule <smiles>CCC(=O)[O-]</smiles> is the conjugate base of propionic acid; a key precursor in lipid biosynthesis. It has a role as a human metabolite. It is a conjugate base of a propionic acid.


The molecule <smiles>CC(C)(C)NC(=O)CSC(=NC1=CC=CC=C1F)NC#N</smiles> <smiles>CC(C)(C)NC(=O)CSC(=NC1=CC=CC=C1F)NC#N</smiles> is N-cyano-N'-(2-fluorophenyl)carbamimidothioic acid [2-(tert-butylamino)-2-oxoethyl] ester. It is also related to or classified as organofluorine compound  .


The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](O)[C@H]2O[C@H]2[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](O)[C@H](O)[C@H]2O[C@H]2[C@H]1O</smiles> is A conduritol epoxide resulting from the formal epoxidation of the double bond of (-)-conduritol B. Its functional parent is (-)-conduritol B . It is also related to or classified as conduritol epoxide  .


The molecule <smiles>[H][C@@]12CC[C@@](C)(O)[C@]3([H])[C@@H](O)C(=C)[C@](O)(C(=O)C[C@H]1C)[C@]23[H]</smiles> <smiles>[H][C@@]12CC[C@@](C)(O)[C@]3([H])[C@@H](O)C(=C)[C@](O)(C(=O)C[C@H]1C)[C@]23[H]</smiles> is Stereumin I. It has the role of metabolite . It is also related to or classified as cyclohexanones .


The molecule <smiles>CCC(C(=O)[O-])(C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid trianion obtained by deprotonation of the carboxy groups of 1,1,1-propanetricarboxylic acid. It is a conjugate base of a 1,1,1-propanetricarboxylic acid.


The molecule <smiles>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)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> <smiles>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)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of a 2-acetamido-2-deoxy-beta-D-glucopyranose residue and an alpha-D-galactopyranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine . Its functional parent is alpha-D-galactose . It is also related to or classified as acetamides , amino disaccharide , glycosylgalactose derivative .


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H]2O[C@H]2[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H]2O[C@H]2[C@@H]1O</smiles> is A conduritol epoxide resulting from the formal epoxidation of the double bond of (+)-conduritol B. It has the role of EC 3.2.1.48 (sucrose alpha-glucosidase) inhibitor . It has the role of EC 3.2.1.10 (oligo-1,6-glucosidase) inhibitor . Its functional parent is (+)-conduritol B . It is also related to or classified as conduritol epoxide  .


The molecule <smiles>[H][C@]12CC[C@](C)(O)[C@@]3([H])[C@@H](O)C(=C)[C@@](O)(C(=O)C[C@H]1C)[C@@]23[H]</smiles> <smiles>[H][C@]12CC[C@](C)(O)[C@@]3([H])[C@@H](O)C(=C)[C@@](O)(C(=O)C[C@H]1C)[C@@]23[H]</smiles> is Stereumin H. It has the role of metabolite . It is also related to or classified as cyclohexanones .


The molecule <smiles>CC(=C)[C@H]1CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C)O)C</smiles> is a hopanoid that is hop-22(29)-ene substituted by an acetoxy group at position 3 and a hydroxy group at position 15 (the 3beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a secondary alcohol, a pentacyclic triterpenoid and an acetate ester.


The molecule <smiles>CC1=CC(=C(O1)C)C(=O)NN=CC2=CC=CC=C2</smiles> <smiles>CC1=CC(=C(O1)C)C(=O)NN=CC2=CC=CC=C2</smiles> is 2,5-dimethyl-N-[(phenylmethylene)amino]-3-furancarboxamide. Its functional parent is 3-furoic acid . It is also related to or classified as furoic acid .


The molecule <smiles>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]([C@H](O)CO)[C@H](O)[C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>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]([C@H](O)CO)[C@H](O)[C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A glycosyl alditol derivative consisting of an alpha-L-fucopyranosyl residue, a beta-D-galactopyranosyl residue and D-glucitol joined in sequence by (1->2) and (1->4) glycosidic bonds. Its functional parent is D-glucitol . Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp . It is also related to or classified as glycosyl alditol derivative .


The molecule <smiles>[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C</smiles> is A steroid ester resulting from the formal condensation of the hydroxy group of megestrol with the carboxy group of acetic acid. It is an appetite stimulant used for the treatment of anorexia and cachexia. Also used for birth control and for the treatment of breast cancer. It has the role of antineoplastic agent . It has the role of contraceptive drug . It has the role of synthetic oral contraceptive . It has the role of appetite enhancer . It has the role of progestin . Its functional parent is megestrol .  It is also related to or classified as acetate ester  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 20-oxo steroid , steroid ester .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C=C</smiles> <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C=C</smiles> is Pregna-1,4,20-trien-3-one. It has the role of metabolite . It is also related to or classified as corticosteroid hormone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphinato group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0).


The molecule <smiles>[Tb]</smiles> <smiles>[Tb]</smiles> is terbium atom. It is also related to or classified as lanthanoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>CC(C1CC2CCC1C2)NC(=O)COC(=O)C3=C(C=CC(=C3)S(=O)(=O)NC4=CC=C(C=C4)OC)O</smiles> <smiles>CC(C1CC2CCC1C2)NC(=O)COC(=O)C3=C(C=CC(=C3)S(=O)(=O)NC4=CC=C(C=C4)OC)O</smiles> is 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid [2-[1-(3-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] ester. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(O)C(O)\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(O)C(O)\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A carotenol obtained by formal dihydroxylation across the 15,15'-double bond of beta-carotene. It is also related to or classified as carotenol .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)OC(C)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)OC(C)=O</smiles> is rel-(R)-1-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)ethyl acetate. It has the role of metabolite . It is also related to or classified as corticosteroid hormone .


The molecule <smiles>C[C@@]1(C=CC2=C(O1)C=CC(=C2)O)CO</smiles> is a chromenol that is 2H-chromen-6-ol substituted at position 2 by a hydroxymethyl and a methyl group ( the 2R stereoisomer). Isolated from the mycelial culture broth of Daedalea dickinsii, it exhibits tyrosinase inhibitory and radical scavenging activities. It has a role as a metabolite, an EC 1.14.18.1 (tyrosinase) inhibitor and a radical scavenger. It is a chromenol and a primary alcohol.


The molecule <smiles>CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O</smiles> <smiles>CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O</smiles> is the (-)-enantiomer of usnic acid. It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor . It is a conjugate acid of (-)-usnic acid(2-) . It is also related to or classified as usnic acid  .


The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C1OC1\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C1OC1\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is an epoxycarotenoid obtained by epoxidation across the 15,15'-double bond of beta-carotene. It is also related to or classified as epoxycarotenoid .


The molecule <smiles>[H][C@@]12CC[C@@]3(C=CC(=O)C=C3C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C=C</smiles> <smiles>[H][C@@]12CC[C@@]3(C=CC(=O)C=C3C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C=C</smiles> is Carijodienone. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)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)NC(=O)C)O)O</smiles> is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of N-acetyl-D-fucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a N-acetyl-D-fucosaminyl undecaprenyl diphosphate.


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O</smiles> is A glycosylarabinose consisting of beta-D-glucopyranose and alpha-L-arabinopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is alpha-L-arabinopyranose . It is also related to or classified as glycosylarabinose .


The molecule <smiles>CCCCC(=O)NC1=NC=C(C=C1)NC(=O)C2=CN=CC=C2</smiles> <smiles>CCCCC(=O)NC1=NC=C(C=C1)NC(=O)C2=CN=CC=C2</smiles> is N-[6-(1-oxopentylamino)-3-pyridinyl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>O[C@@H]1C=C[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1C=C[C@@H](O)[C@H](O)[C@H]1O</smiles> is A conduritol which has 1R,2S,3S,4R configuration. It is also related to or classified as conduritol  .


The molecule <smiles>[H][C@@]12O[C@@]11C[C@H](O)C(C)(C)O[C@@]1([H])C1=C(C2=O)[C@]2([H])[C@H](CCCCC)O[C@H]1[C@]13C(=O)[C@]4([H])O[C@@]44C[C@H](O)C(C)(C)O[C@@]4([H])C1=CO[C@@H](CCCCC)[C@]23[H]</smiles> <smiles>[H][C@@]12O[C@@]11C[C@H](O)C(C)(C)O[C@@]1([H])C1=C(C2=O)[C@]2([H])[C@H](CCCCC)O[C@H]1[C@]13C(=O)[C@]4([H])O[C@@]44C[C@H](O)C(C)(C)O[C@@]4([H])C1=CO[C@@H](CCCCC)[C@]23[H]</smiles> is Pestaloquinol B. It has the role of metabolite . It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O</smiles> is the pyranose form of D-galactose 6-phosphate. It has a role as a metabolite. It is a D-galactose 6-phosphate and a D-hexopyranose 6-phosphate. It is a conjugate acid of a D-galactopyranose 6-phosphate(2-).


The molecule <smiles>OC1=C(C=CC=C1)C1=NC2=C(O1)C=CC=C2</smiles> <smiles>OC1=C(C=CC=C1)C1=NC2=C(O1)C=CC=C2</smiles> is A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a 2-hydroxyphenyl group at position 2. It has the role of geroprotector . It is also related to or classified as phenols  . It is also related to or classified as 1,3-benzoxazoles .


The molecule <smiles>Cl[Pt]Cl</smiles> <smiles>Cl[Pt]Cl</smiles> is A platinum coordination entity consisting of platinum(II) bound to two chlorine atoms. It has the role of reagent . It has the role of catalyst . It is also related to or classified as platinum coordination entity .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)[O-])/C)/C)/C)/C)/C)C</smiles> is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-hexaprenyl-4,5-dihydroxybenzoic acid.


The molecule <smiles>N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an amino cyclitol glycoside that is 2-deoxystreptamine in which the pro-R hydroxy group is substituted by a 6-dehydro-alpha-D-glucosyl residue. Its functional parent is 2-deoxystreptamine . It is also related to or classified as aldehyde  . It is also related to or classified as amino cyclitol glycoside .


The molecule <smiles>[H][C@@]12O[C@@]11C[C@H](O)C(C)(C)O[C@@]1([H])C1=C(C2=O)[C@@]2([H])[C@@H](CCCCC)O[C@@H]1[C@]13C(=O)[C@]4([H])O[C@@]44C[C@H](O)C(C)(C)O[C@@]4([H])C1=CO[C@@H](CCCCC)[C@]23[H]</smiles> <smiles>[H][C@@]12O[C@@]11C[C@H](O)C(C)(C)O[C@@]1([H])C1=C(C2=O)[C@@]2([H])[C@@H](CCCCC)O[C@@H]1[C@]13C(=O)[C@]4([H])O[C@@]44C[C@H](O)C(C)(C)O[C@@]4([H])C1=CO[C@@H](CCCCC)[C@]23[H]</smiles> is Pestaloquinol A. It has the role of metabolite . It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC1=C(N(N=C1C)C)/C(=C(\\C#N)/C2=CC=C(C=C2)C(C)(C)C)/O</smiles> is a member of the class of pyrazoles that is cyenopyrafen in which the pivalate ester group has been hydrolysed to give the corresponding enol. It is the active acaricide of the proacaricide cyenopyrafen. It has a role as an agrochemical and an acaricide. It is a nitrile, a member of pyrazoles, an enol and a member of benzenes.


The molecule <smiles>CCOC1=C(C=C(C=C1)C2C(=C(OC3=C2C(=O)NC=N3)N)C#N)OC</smiles> <smiles>CCOC1=C(C=C(C=C1)C2C(=C(OC3=C2C(=O)NC=N3)N)C#N)OC</smiles> is 7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>O[C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A conduritol which has 1S,2R,3R,4S configuration. It is also related to or classified as conduritol  .


The molecule <smiles>[H][C@@]12O[C@@]11C[C@H](O)C(C)(C)O[C@@]1([H])C(CO)=C([C@H]2O)\C=C\CCCCC</smiles> <smiles>[H][C@@]12O[C@@]11C[C@H](O)C(C)(C)O[C@@]1([H])C(CO)=C([C@H]2O)\C=C\CCCCC</smiles> is Cytosporin D. It has the role of metabolite . It is also related to or classified as oxanes .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic 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,27Z)-triacontapentaenoic acid.


The molecule <smiles>CC1=CC(=C2C=C(NN2)C(=O)NCCC3=CC(=C(C=C3)OC)OC)C(=O)C=C1</smiles> <smiles>CC1=CC(=C2C=C(NN2)C(=O)NCCC3=CC(=C(C=C3)OC)OC)C(=O)C=C1</smiles> is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an amino cyclitol glycoside that is 2-deoxystreptamine in which the pro-R hydroxy group is substituted by a 6-amino-6-deoxy-alpha-D-glucosyl residue. It has the role of antimicrobial agent . Its functional parent is 2-deoxystreptamine . It is also related to or classified as amino cyclitol glycoside .


The molecule <smiles>C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O</smiles> is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, an allyl substituent at position 3 and two hydroxy substituents at positions 7 and 8. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo. It has a role as a dopamine agonist. It is a benzazepine, a member of catechols and a tertiary amino compound. It is a conjugate acid of a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).


The molecule <smiles>CC(\C=C\C=C(C)\C=C\C(=O)[C@]1(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> <smiles>CC(\C=C\C=C(C)\C=C\C(=O)[C@]1(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> is Sapotexanthin. It has the role of metabolite . It is also related to or classified as xanthophyll  .


The molecule <smiles>CN1C2=C(C=C(C=C2)C=C(C#N)C(=O)NC3=CC=C(C=C3)OC)N(C1=O)C</smiles> <smiles>CN1C2=C(C=C(C=C2)C=C(C#N)C(=O)NC3=CC=C(C=C3)OC)N(C1=O)C</smiles> is 2-cyano-3-(1,3-dimethyl-2-oxo-5-benzimidazolyl)-N-(4-methoxyphenyl)-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>CC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> <smiles>CC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is an alk-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylbut-2-enoic acid. Its functional parent is 2-methylbut-2-enoic acid . It is a conjugate acid of 2-methylbut-2-enoyl-CoA(4-) .  It is also related to or classified as alk-2-enoyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .


The molecule <smiles>C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO</smiles> is a member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the N-10 position. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist and an anticoronaviral agent. It is an organofluorine compound, a member of phenothiazines and a N-alkylpiperazine. It derives from a hydride of a 10H-phenothiazine.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (9Z)-hexadecenoyl and (11Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and a palmitoleic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A very long-chain hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexacosanoic acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is (S)-3-hydroxyhexacosanoic acid . It is also related to or classified as hydroxy fatty acyl-CoA , very long-chain fatty acyl-CoA .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H](C(=O)[C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosyl glycoside which is an intermediate in the breakdown of sucrose. The structure is that of sucrose in which the glucosyl 3-hydroxy group has been reduced to a keto group. It is a glycosyl glycoside and a keto-disaccharide.


The molecule <smiles>C(CS(=O)(=O)[O-])[NH3+]</smiles> is the zwitterion formed from taurine by transfer of a proton from the sulfonyl to the amino group. It is the major species existing at physiological pH. It is a tautomer of a taurine.


The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O)=CC3C)C=C2C(=O)C=4C1=C(O)C(=C(O)C4)C</smiles> <smiles>O=C1C2=C(O)C=3C(=CC(O)=CC3C)C=C2C(=O)C=4C1=C(O)C(=C(O)C4)C</smiles> is Persiamycin A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an alpha-D-Galp-(1->4)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose . Its functional parent is alpha-D-galactose . It is also related to or classified as alpha-D-Galp-(1->4)-D-Glcp  .


The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N</smiles> is a urea that is the N-carbamoyl derivative of L-glutamic acid. An orphan drug used to treat a deficiency in the enzyme N-acetylglutamate synthase, which leads to acute hyperammonaemia. It has a role as an orphan drug and a carbamylphosphate synthetase I activator. It is a N-acyl-L-glutamic acid and a member of ureas.


The molecule <smiles>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)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[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)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)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)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)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)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino oligosaccharide (tetracosasaccharide) consisting of a linear trisaccharide unit of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-glucosamine residues, connected by (1->3) linkages, to the beta-D-mannose residue of which are linked (1->3) and (1->6) alpha-D-mannose residues, the one at O-2 being substituted at O-2 by a beta-D-galactosyl-(1->3)-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 hexasaccharide unit and the one at O-6 being substituted also at both O-2 and O-6 by beta-D-galactosyl-(1->3)-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 hexasaccharide units, 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 oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#35, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#35.


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-chloro-N-[(5R,6R,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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCN(C1=NC(=NC2=CC=CC=C21)C3=CC=NC=C3)CCCC</smiles> <smiles>CCCCN(C1=NC(=NC2=CC=CC=C21)C3=CC=NC=C3)CCCC</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and dibutylnitrilo groups, respectively. It is also related to or classified as pyridines , quinazolines , tertiary amino compound .


The molecule <smiles>C1=CC=C(C=C1)C=S</smiles> is a thioaldehyde that is benzaldehyde in which the oxygen has been replaced by divalent sulfur. It is a thioaldehyde and a member of benzenes. It derives from a hydride of a toluene.


The molecule <smiles>CC(C)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an optically active form of O-isobutyrylcarnitine having (R)-configuration. It has a role as a human metabolite. It is an O-isobutyrylcarnitine, a methyl-branched fatty acyl-L-carnitine and a saturated fatty acyl-L-carnitine.


The molecule <smiles>COC1=C(C=CC(=C1)C=NNC(=O)C2=CC3=C(C=C2)OCO3)OCC4=CC=CC=C4</smiles> is a hydrazone obtained by formal condensation of the carboxy group of 1,3-benzodioxolane-5-carboxylic acid with the hydrazino group of 4'-benzyloxy-3'-methoxybenzylidene hydrazide. It has a role as a formyl peptide receptor agonist. It is a member of benzodioxoles, a monomethoxybenzene, a benzyl ether and a hydrazone.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an alpha-L-Fuc residue attached via an alpha-(1->6)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide , amino sugar .


The molecule <smiles>CC[C@]12C[C@@](C3=NC4=CC=CC=C4[C@]35[C@H]1[NH+](CC5)CC=C2)(C(=O)OC)O</smiles> is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersonine.


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> is 1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CC#CCCCCC(=O)O</smiles> is a straight-chain polyunsaturated fatty acid composed of eighteen carbons and containing two double bonds, both with Z-geochemistry, at positions 9 and 12 as well as a triple bond at position 6. It is a polyunsaturated fatty acid, an acetylenic fatty acid, an olefinic fatty acid, a long-chain fatty acid and a straight-chain fatty acid.


The molecule <smiles>C1=CC=C(C=C1)OCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of phenoxyacetic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phenoxyacetic acid.


The molecule <smiles>[H]\C(=N/O)C(=O)N[C@@H](C)CN1CCCC2=C(C1)C=CC=C2</smiles> <smiles>[H]\C(=N/O)C(=O)N[C@@H](C)CN1CCCC2=C(C1)C=CC=C2</smiles> is A member of the class of benzazepines that is 2,3,4,5-tetrahydro-1H-2-benzazepine substituted by a (2S)-2-{[(2E)-2-(hydroxyimino)acetyl]amino}propyl group at position 2. It is an antidote currently in development for nerve agent poisoning. It has the role of antidote to organophosphate poisoning . It is also related to or classified as secondary carboxamide  . It is also related to or classified as aldoxime  . It is also related to or classified as benzazepine  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@H]([C@]8(CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)O)O)OC[C@H]2C(=O)O3)C</smiles> is a physalin with antimalarial and antimycobacterial activities isolated from Physalis angulata. It has a role as an antimalarial, an antimycobacterial drug and an antineoplastic agent. It is a physalin, a lactone, an enone, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid, an organic heteroheptacyclic compound and a cyclic ether.


The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O</smiles> is an organic heterotricyclic compound that is 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one substituted by 4-hydroxy-3-methoxy phenyl group at position 3, a hydroxymethyl group at position 2 and a methoxy group at position 5 (the 2R,3R stereoisomer). It exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a delta-lactone, an aromatic ether, an organic heterotricyclic compound, a member of phenols and a primary alcohol.


The molecule <smiles>C1=C[CH+]C=C1</smiles> is an organic cation obtained by abstraction of a hydride (H(-)) from the methylene group of cyclopentadiene. It derives from a hydride of a cyclopentadiene.


The molecule <smiles>C[C@H]1C[C@@H](OC(=O)[C@H]1C)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)COC(=O)C</smiles> is a withanolide that is 22,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has a role as a coral metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a delta-lactone, an acetate ester, an ergostanoid, a withanolide, a steroid ester and a 3-oxo-Delta(1),Delta(4)-steroid.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)OCCN)OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C</smiles> is a dialkylglycerophosphoethanolamine in which both alkyl groups are specified as geranylgeranyl. It has a role as an Escherichia coli metabolite. It is a dialkylglycerophosphoethanolamine, an isoprenoid and an olefinic phospholipid. It is a tautomer of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O</smiles> is a galactosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a docosanoic acid and a sphinga-4E,14Z-dienine.


The molecule <smiles>C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O</smiles> is a 2-benzofuran compound having oxo groups at the 1- and 3-positions and a carboxy substituent at the 5-position; the cyclic anhydride formed from the carboxy groups at the 1- and 2-positions of trimellitic acid. It has a role as an epitope, an allergen and a hapten. It is a cyclic dicarboxylic anhydride, a dioxo monocarboxylic acid and a member of 2-benzofurans. It derives from a phthalic anhydride and a trimellitic acid.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-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 .


The molecule <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6OC(C7=CC=CC=C7)=O)[H])[H])OC(C)=O)[H])C=O)(COC)[C@@H](C[C@@H]3OC)O)[H]</smiles> <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6OC(C7=CC=CC=C7)=O)[H])[H])OC(C)=O)[H])C=O)(COC)[C@@H](C[C@@H]3OC)O)[H]</smiles> is A diterpene alkaloid with formula C33H43NO12, originally isolated from Aconitum carmichaeli. It has the role of plant metabolite .   It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  .    It is also related to or classified as polyether  . It is also related to or classified as acetate ester  . It is also related to or classified as diterpene alkaloid , formamides , triol , bridged compound , benzoate ester , organic heteropolycyclic compound .


The molecule <smiles>C1=C[Te]C=C1</smiles> is a five-membered monocyclic heteroarene composed of four CH units and one tellurium atom. The parent of the class of tellurophenes. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of tellurophenes.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O</smiles> is a linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4). It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@H](C(=O)[O-])OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl</smiles> is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of haloxyfop-P. It is a conjugate base of a haloxyfop-P. It is an enantiomer of a (S)-haloxyfop(1-).


The molecule <smiles>CP(=O)(CC[C@@H](C(=O)O)N)O</smiles> is a 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid that has S configuration at position 2. A glutamine synthetase inhibitor, it is used (generally as the corresponding ammonium or sodium salts, known as glufosinate-P-ammonium and glufosinate-P-sodium, respectively) as a herbicide to control annual weeds and grasses. It has a role as a herbicide, an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor and an agrochemical. It is an enantiomer of a (2R)-glufosinate. It is a tautomer of a glufosinate-P zwitterion.


The molecule <smiles>CN1C=NC2=C(N=C(N=C21)NCCO)NCC3=CC=CC=C3</smiles> is a 9H-purine that is substituted by a (2-hydroxyethyl)nitrilo, benzylnitrilo and a methyl group at positions 2,6 and 9, respectively. It is a cyclin-dependent kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 2,6-diaminopurines and a member of ethanolamines.


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O</smiles> is a C-glycosyl compound that is luteolin substituted at positions 8 and 6 by alpha-L-arabinopyranosyl and beta-D-glucosyl residues respectively. It has a role as a metabolite, an antioxidant and an anti-inflammatory agent. It is a tetrahydroxyflavone and a C-glycosyl compound. It derives from a luteolin.


The molecule <smiles>OC(CN1CCC(CC2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1</smiles> <smiles>OC(CN1CCC(CC2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1</smiles> is A member of the class of piperidines that is piperidine substituted by a 2-(4-chlorophenyl)-2-hydroxyethyl group at position 1 and by a 4-fluorobenzyl group at position 4.  It is also related to or classified as secondary alcohol  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as piperidines , tertiary amino compound , monochlorobenzenes .


The molecule <smiles>CN1C2=C(C(=O)N(C1=O)C)C3(C4=CC=CC=C4NC3=O)C(=C(O2)N)C#N</smiles> <smiles>CN1C2=C(C(=O)N(C1=O)C)C3(C4=CC=CC=C4NC3=O)C(=C(O2)N)C#N</smiles> is 7'-amino-1',3'-dimethyl-2,2',4'-trioxo-6'-spiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]carbonitrile. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> is an amino disaccharide consisting of alpha-D-glucofuranosyl and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-D-galactofuranose . Its functional parent is N-acetyl-beta-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>CCC(CCCCCC(=O)O)C(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is suberic (octanedioic) acid bearing an ethyl substituent at position 2. It has a role as a metabolite. It derives from a suberic acid.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=O)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</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexanoic acid. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-CoA.


The molecule <smiles>[H]C(=O)C[C@@H](C)CCC=C(C)C</smiles> <smiles>[H]C(=O)C[C@@H](C)CCC=C(C)C</smiles> is the (3S)-stereoisomer of 3,7-dimethyloct-6-enal (citronellal). It is also related to or classified as citronellal  .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-aspartic acid. It derives from a L-tyrosine and a L-aspartic acid.


The molecule <smiles>CC1=CC=C(O1)C(=O)C=CC2=CC3=C(C=C2)OCO3</smiles> <smiles>CC1=CC=C(O1)C(=O)C=CC2=CC3=C(C=C2)OCO3</smiles> is 3-(1,3-benzodioxol-5-yl)-1-(5-methyl-2-furanyl)-2-propen-1-one. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C[C@H](CCN)[C@H](C(=O)NCCCC[C@@H](C(=O)O)N)N</smiles> is a dipeptide formed by formal condensation of the carboxy group of (3R)-3-methyl-D-ornithine with the side-chain amino group of L-lysine. It is a conjugate base of a N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine(2+).


The molecule <smiles>C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O</smiles> is a polyamino carboxylic acid, a tetracarboxylic acid and an ethylenediamine derivative. It has a role as a chelator, an antidote and an anticoagulant. It is a conjugate acid of an EDTA(2-).


The molecule <smiles>C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of ITP; major species present at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ITP.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)O</smiles> is a HETE having a 5-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds. It has a role as a mouse metabolite. It is a conjugate acid of a 5-HETE(1-).


The molecule <smiles>O=C(NCCC1=CC=CC=C1)CCCNC(OCC)=O</smiles> <smiles>O=C(NCCC1=CC=CC=C1)CCCNC(OCC)=O</smiles> is santacruzamate A. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .