The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is the anion obtained from global deprotonation of the phosphate OH groups of myo-inositol 1,3,4,5,6-pentakisphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a myo-inositol 1,3,4,5,6-pentakisphosphate.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CNC</smiles> is 4-chloro-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC(=C(C(=C4)O)O)O)O)[O-]</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC(=C(C(=C4)O)O)O)O)[O-]</smiles> is A  flavonoid oxoanion that is the conjugate base of myricitrin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>OC(CCCCCCCC)CCCC/C=C/C=C/C=C/C(O)=O</smiles> <smiles>OC(CCCCCCCC)CCCC/C=C/C=C/C=C/C(O)=O</smiles> is 12(r)-Hydroxyeicosatrienoic acid. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>[O-]C(=O)Cc1ccc(Cl)cc1</smiles> <smiles>[O-]C(=O)Cc1ccc(Cl)cc1</smiles> is A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 4-chlorophenylacetic acid. It has the role of xenobiotic metabolite . Its functional parent is acetate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC[C@@H]1C(=O)N([C@@H](C(=O)N[C@H](CC(=O)O[C@H](C[C@H](/C=C(/C[C@@H](C(=O)N1)C)\\C)C)C)C2=CC=C(C=C2)O)CC3=C(NC4=CC=CC=C43)Br)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.


The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)CC7=CC6C5C[C@@H]4CC3)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C</smiles> <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)CC7=CC6C5C[C@@H]4CC3)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C</smiles> is Shearinine F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12</smiles> <smiles>C[C@H](CCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12</smiles> is A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#10 . Its functional parent is (8R)-8-hydroxynonanoic acid . It is a conjugate acid of icas#10(1-) . It is also related to or classified as monocarboxylic acid , 4-O-(1H-indol-3-ylcarbonyl)ascaroside , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\c2csc(N)n2)C(=O)N1S(O)(=O)=O</smiles> <smiles>NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\c2csc(N)n2)C(=O)N1S(O)(=O)=O</smiles> is the  monocarboxylic acid anion formed by deprotonating carumonam at the carboxyl proton. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(/C(=C/C(=O)O)/C(=O)O)C(=O)O</smiles> is the cis-isomer of aconitic acid. It has a role as a fundamental metabolite. It is a conjugate acid of a cis-aconitate(3-).


The molecule <smiles>O1C(CCC(O)C(C)C)(C=CC2=C1C=3C(N(C2=O)C)=CC=CC3)C</smiles> <smiles>O1C(CCC(O)C(C)C)(C=CC2=C1C=3C(N(C2=O)C)=CC=CC3)C</smiles> is Simulansine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N</smiles> <smiles>CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N</smiles> is A primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as vitamin B1 .


The molecule <smiles>CC(=O)NC(CCC(N)=O)C(O)=O</smiles> <smiles>CC(=O)NC(CCC(N)=O)C(O)=O</smiles> is A glutamine derivative with an acetyl group bound at the alpha-amino group. It has the role of human urinary metabolite .  It is also related to or classified as N(2)-acylglutamine  . It is also related to or classified as N-acetyl-amino acid .


The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)([C@@H](C)O)O)N)O</smiles> is a anthracycline antibiotic that is a cardiotoxic metabolite of carminomycin obtained by formal reduction of the carbonyl group. It has a role as a cardiotoxic agent, an antineoplastic agent and a drug metabolite. It is a member of p-quinones, an aminoglycoside antibiotic, an anthracycline antibiotic and a member of tetracenequinones. It derives from a carminomycin. It is a conjugate base of a (13R)-13-dihydrocarminomycin(1+). It derives from a hydride of a tetracene.


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)c1ccc(Cl)cc1</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)c1ccc(Cl)cc1</smiles> is A chlorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-chlorobenzoic acid. Its functional parent is benzoyl-CoA . Its functional parent is 4-chlorobenzoic acid . It is a conjugate acid of 4-chlorobenzoyl-CoA(4-) . It is also related to or classified as chlorobenzoyl-CoA , monochlorobenzenes .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(4-chlorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12</smiles> <smiles>C[C@H](CCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12</smiles> is A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (6R)-6-hydroxyheptanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#1 . It is a conjugate acid of icas#1(1-) . It is also related to or classified as monocarboxylic acid , 4-O-(1H-indol-3-ylcarbonyl)ascaroside , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CC(=O)O[C@@H](CC/C=C/C1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O</smiles> is a diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.


The molecule <smiles>O1C2=C(C(O)=CC(OC)=C2OC)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> <smiles>O1C2=C(C(O)=CC(OC)=C2OC)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> is 5-Hydroxy-4',7,8-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)OC=3C(C=4C(=CC(=CC4OC3C5=CC(=C(C(=C5)O)O)O)O)O)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)OC=3C(C=4C(=CC(=CC4OC3C5=CC(=C(C(=C5)O)O)O)O)O)=O</smiles> is A glycosyloxyflavone that is myricetin in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucosyl-(1->2)-alpha-L-rhamnoside. Its functional parent is myricetin . It is a conjugate acid of myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside](1-) . It is also related to or classified as glycosyloxyflavone  .


The molecule <smiles>C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12</smiles> <smiles>C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12</smiles> is 3,3'-diindolylmethane. It has the role of antineoplastic agent . It has the role of P450 inhibitor . It is also related to or classified as indoles .


The molecule <smiles>CC[C@H](C)[C@H]([NH3+])C(O)=O</smiles> <smiles>CC[C@H](C)[C@H]([NH3+])C(O)=O</smiles> is the L-enantiomer of isoleucinium. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of L-isoleucine . It is also related to or classified as isoleucinium  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(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)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O</smiles> is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. It derives from an Ins-1-P-Cer(t20:0/2-OH-24:0).


The molecule <smiles>OC(=O)CNc1ccccc1</smiles> <smiles>OC(=O)CNc1ccccc1</smiles> is A glycine carrying an N-phenyl substituent. It has the role of allergen . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>[H]N(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1</smiles> <smiles>[H]N(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1</smiles> is benzathine(1+). It is a conjugate acid of benzathine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>N[C@@H](Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> <smiles>N[C@@H](Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-tyrosine substituted by nitro groups at positions 3 and 5. It is also related to or classified as L-tyrosine derivative , C-nitro compound , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CC[C@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O)O</smiles> is an icosanoid anion resulting from the removal of a proton from the carboxy group of resolvin E1; major species at pH 7.3. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is an icosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a resolvin E1.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)OC=3C(C=4C(=CC(=CC4OC3C5=CC(=C(C(=C5)O)O)O)[O-])O)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)OC=3C(C=4C(=CC(=CC4OC3C5=CC(=C(C(=C5)O)O)O)[O-])O)=O</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>Oc1cc(Cl)c(O)cc1Cl</smiles> <smiles>Oc1cc(Cl)c(O)cc1Cl</smiles> is A dichlorohydroquinone that is hydroquinone substituted by chloro groups at positions 2 and 5 respectively. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as dichlorohydroquinone .


The molecule <smiles>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O</smiles> is a monocarboxylic acid that is perfluorinated butyric acid. It has a role as a chromatographic reagent, a xenobiotic and an environmental contaminant. It derives from a butyric acid.


The molecule <smiles>OC1=CC=C(CC2=C(Br)C(Br)=C(Br)N2)C=C1</smiles> <smiles>OC1=CC=C(CC2=C(Br)C(Br)=C(Br)N2)C=C1</smiles> is A member of the class of pyrroles that is 1H-pyrrole substituted by 4-hydroxybenzyl, bromo, bromo and bromo groups at positions 2, 3, 4 and 5, respectively. It is a natural product isolated from the bacterium Pseudoalteromonas strain J010. It has the role of antibacterial agent . It has the role of bacterial metabolite .  It is also related to or classified as phenols  . It is also related to or classified as organobromine compound  . It is also related to or classified as pyrroles .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO</smiles> is N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O[C@@H]1CC[NH2+][C@@H]1C([O-])=O</smiles> <smiles>O[C@@H]1CC[NH2+][C@@H]1C([O-])=O</smiles> is the zwitterion formed from cis-3-hydroxy-L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>NC(N[C@@H](C(O)=O)C1=CC=CC=C1)=O</smiles> <smiles>NC(N[C@@H](C(O)=O)C1=CC=CC=C1)=O</smiles> is A member of the class of ureas that is N-carbamoylglycine in which the pro-R hydrogen has been replaced by a phenyl group. Its functional parent is N-carbamoylglycine . Its functional parent is D-alpha-phenylglycine . It is a conjugate acid of N-carbamoyl-D-phenylglycine(1-) . It is also related to or classified as monocarboxylic acid , ureas .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O</smiles> is an oligosaccharide sulfate consisting of 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose and 2-O-sulfo-alpha-L-idopyranuronic acid joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate, a member of sulfamic acids, a monocarboxylic acid and a disaccharide derivative.


The molecule <smiles>O1C(C2=C(OC)C=CC=C2OC)=CC(=O)C3=C1C=CC(OC)=C3O</smiles> <smiles>O1C(C2=C(OC)C=CC=C2OC)=CC(=O)C3=C1C=CC(OC)=C3O</smiles> is Zapotinin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@H]3O)O)C)OC=4C(C=5C(=CC(=CC5OC4C6=CC(=C(C(=C6)O)O)O)O)O)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@H]3O)O)C)OC=4C(C=5C(=CC(=CC5OC4C6=CC(=C(C(=C6)O)O)O)O)O)=O</smiles> is A glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the hydroxy group at position 6 of the glucosyl group has been acylated by a caffeoyl [(1E)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-3-yl] group. Its functional parent is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] . It is a conjugate acid of myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-) . It is also related to or classified as glycosyloxyflavone  .


The molecule <smiles>OCCCCO</smiles> <smiles>OCCCCO</smiles> is A butanediol that is butane in which one hydrogen of each of the methyl groups is substituted by a hydroxy group. A colourless, water-miscible, viscous liquid at room temperature (m.p. 16degreeC) with a high boiling point (230degreeC), it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF). It has the role of protic solvent . It has the role of prodrug . It has the role of neurotoxin . It is also related to or classified as glycol  . It is also related to or classified as butanediol  .


The molecule <smiles>C1C(OC2=CC=CC=C2O1)CNC(=O)C3=CC=C(C=C3)Cl</smiles> <smiles>C1C(OC2=CC=CC=C2O1)CNC(=O)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)OC</smiles> is a phenyl acetate obtained by the formal condensation of the hydroxy group of trans-4-coumaric acid with acetic acid. It is a cinnamate ester and a member of phenyl acetates. It derives from a trans-4-coumaric acid.


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A keto-disaccharide consisting of alpha,alpha-trehalose with the keto group at the 3-position. It is also related to or classified as glycosyl glycoside , keto-disaccharide .


The molecule <smiles>[H]C(=O)c1ccc(O)cc1O</smiles> <smiles>[H]C(=O)c1ccc(O)cc1O</smiles> is A dihydroxybenzaldehyde that is resorcinol which has been substituted by a formyl group para to one of the hydroxy groups. It is also related to or classified as dihydroxybenzaldehyde  .


The molecule <smiles>N[C@@H](CCCCNC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCCCNC(O)=O)C(O)=O</smiles> is an L-lysine derivative consisting of L-lysine carrying a carboxy substituent at the N(6)-position. It is also related to or classified as L-lysine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C(=O)([C@H](N)C=1C=CC=CC1)O</smiles> <smiles>C(=O)([C@H](N)C=1C=CC=CC1)O</smiles> is the R stereoisomer of alpha-phenylglycine. It is also related to or classified as alpha-phenylglycine  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4</smiles> is N-[(5R,6S,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=O)(N)NC(=O)[O-]</smiles> is an organic anion resulting from the deprotonation of the carboxy group of urea-1-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a urea-1-carboxylic acid.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C</smiles> is (3S,9S,10R)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1C=C(C(=O)NC2=CC=CC=C2OC2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F)C(=N1)C(F)F</smiles> <smiles>CN1C=C(C(=O)NC2=CC=CC=C2OC2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F)C(=N1)C(F)F</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid with the amino group of 2-[2,4-bis(trifluoromethyl)phenoxy]aniline. It is a fungicide developed by Shandong United Pesticide Industry Co. that demonstrates effective control against soybean rust, corn rust, and wheat powdery mildew. It has the role of fungicide . It has the role of EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor . It is also related to or classified as secondary carboxamide  .    It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic ether , pyrazole pesticide , (trifluoromethyl)benzenes .


The molecule <smiles>C(=O)([C@@H](N)CS)N[C@H](C(=O)N[C@H](C(=O)O)CCC(N)=O)CCSC</smiles> <smiles>C(=O)([C@@H](N)CS)N[C@H](C(=O)N[C@H](C(=O)O)CCC(N)=O)CCSC</smiles> is A tripeptide composed of L-cysteine, L-methionine and L-glutamine joined in sequence by peptide linkages. Its functional parent is L-methionine . Its functional parent is L-cysteine . Its functional parent is L-glutamine . It is also related to or classified as tripeptide  .


The molecule <smiles>C[C@H]1C/C=C/C=C\\C[C@H](CCC[C@H](C[C@H](OC(=O)C[C@H]([C@H]([C@@H]([C@H]([C@@H]1O)C)O)C)O)[C@H](C)[C@@H](/C=C(\\C)/C=C/C=C/C=C/C=C/C=C/C[C@@H](/C=C(\\C)/CCC(=O)O)O)O)O)OC</smiles> is a macrolide antibiotic isolated from the culture broth of the myxobacterium Sorangium cellulosum and has been found to be active against Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid and a macrolide antibiotic.


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@]2([C@H](O)CC3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=CC=C5[C@H]24)C)C)[C@@H](O)C</smiles> <smiles>O1[C@@]2([C@H](O)CC3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=CC=C5[C@H]24)C)C)[C@@H](O)C</smiles> is Bipolamine E. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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)N1C=NC2=C1N=CN=C2N</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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)N1C=NC2=C1N=CN=C2N</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as (11Z)-Delta(11)-fatty acyl-CoA(4-)  .


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


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O</smiles> is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have been converted into the corresponding D-glucopyranosyl derivatives. It is a glucotriose and a partially-defined glycan.


The molecule <smiles>Oc1ccc(cc1O)S(O)(=O)=O</smiles> <smiles>Oc1ccc(cc1O)S(O)(=O)=O</smiles> is A benzene ring substituted with a sulphonic acid group at position C-1, and hydroxy groups at C-3 and C-4. It has the role of metabolite . It is a conjugate acid of 3,4-dihydroxybenzenesulfonate . It is also related to or classified as dihydroxybenzenesulfonic acid .


The molecule <smiles>COC1=C(O)C=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1</smiles> <smiles>COC1=C(O)C=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1</smiles> is A stilbenol that is trans-stilbene in which one of the phenyl groups is substituted by hydroxy groups at positions 3 and 5, while the other phenyl group is substituted by a hydroxy group at position 3 and a methoxy group at position 4. It has the role of quorum sensing inhibitor . It has the role of antiviral agent . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antilipemic drug . It has the role of antifungal agent . It has the role of angiogenesis inhibitor . It has the role of radical scavenger . It has the role of P450 inhibitor . It has the role of melanin synthesis inhibitor . It has the role of plant metabolite . It has the role of cardioprotective agent . Its functional parent is piceatannol . It is also related to or classified as guaiacols  .   It is also related to or classified as stilbenol  . It is also related to or classified as polyphenol , resorcinols .


The molecule <smiles>[H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)NC(=O)C1=C4O[Fe-3]56(OC7=CC=CC(=C7O5)C(=O)N2)(OC4=CC=C1)OC1=CC=CC(=C1O6)C(=O)N3</smiles> <smiles>[H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)NC(=O)C1=C4O[Fe-3]56(OC7=CC=CC(=C7O5)C(=O)N2)(OC4=CC=C1)OC1=CC=CC(=C1O6)C(=O)N3</smiles> is iron (Fe3+) siderophore. It has the role of Escherichia coli metabolite . It is also related to or classified as organic anion , Fe(III)-complexed siderophore .


The molecule <smiles>COc1ccc(CO)cc1OC</smiles> <smiles>COc1ccc(CO)cc1OC</smiles> is A member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 3 and 4 of the phenyl group are substituted by methoxy groups. It has the role of fungal metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as benzyl alcohols , dimethoxybenzene .


The molecule <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12</smiles> <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12</smiles> is A citrate salt that is the dihydrogen citrate salt of deptropamine. It has the role of H1-receptor antagonist . It has the role of muscarinic antagonist . It has the role of parasympatholytic . It is also related to or classified as citrate salt .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O</smiles> is a maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.


The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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)N1C=NC2=C1N=CN=C2N</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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)N1C=NC2=C1N=CN=C2N</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid. It is a member of n-3 PUFA and by-product of alpha-linolenic acid metabolism. It is a conjugate acid of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  .  It is also related to or classified as timnodonoyl bioconjugate  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>[Na+].CC1=C[C@@H]2C[N@]([C@@H]1C(N)=O)C(=O)N2OS([O-])(=O)=O</smiles> <smiles>[Na+].CC1=C[C@@H]2C[N@]([C@@H]1C(N)=O)C(=O)N2OS([O-])(=O)=O</smiles> is an organic sodium salt that is the monosodium salt of durlobactam. It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor . It has the role of antibacterial drug . It is also related to or classified as organic sodium salt .


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a disaccharide derivative that is the 2"-O-beta-D-glucosyl derivative of isovitexin. It has a role as a metabolite. It is a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It derives from an isovitexin. It is a conjugate acid of an isovitexin 2''-O-beta-D-glucoside(1-).


The molecule <smiles>Clc1ccc(CC#N)cc1</smiles> <smiles>Clc1ccc(CC#N)cc1</smiles> is A nitrile that is acetonitrile in which one of the hydrogens has been replaced by a p-chlorophenyl group. Its functional parent is acetonitrile . It is also related to or classified as nitrile  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>[Na+].[Na+].NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\c2csc(N)n2)C(=O)N1S([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\c2csc(N)n2)C(=O)N1S([O-])(=O)=O</smiles> is the disodium salt of carumonam. It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@@H]([C@H]([C@H](C(=O)CO)O)O)O</smiles> is a a deoxyketohexose comprising L-tagatose with the hydroxy group at position 6 replaced by hydrogen. It has a role as a human metabolite and an Escherichia coli metabolite.


The molecule <smiles>[NH3+]CCS([O-])=O</smiles> <smiles>[NH3+]CCS([O-])=O</smiles> is zwitterionic form of hypotaurine arising from migration of a proton from the sulfonate group to the amino group; major species at pH 7.3. It is a conjugate acid of hypotaurine(1-) . It is also related to or classified as zwitterion  .


The molecule <smiles>C[NH2+]C[C@H](O)c1ccc(O)c(O)c1</smiles> <smiles>C[NH2+]C[C@H](O)c1ccc(O)c(O)c1</smiles> is an organic cation that is the conjugate acid of (R)-adrenaline, obtained by protonation of the amino group; major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of (R)-adrenaline . It is also related to or classified as organic cation , ammonium ion derivative .


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-galactose having an alpha-D-glucosyl residue attached at the 2-position. It is also related to or classified as glycosylgalactose .


The molecule <smiles>C1=CC(=CC=C1/C=C/C2=C3[C@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O</smiles> is a stilbenoid that is the (2S,3R)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2R,3S)-trans-epsilon-viniferin.


The molecule <smiles>CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1</smiles> <smiles>CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1</smiles> is A quinolone that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6 and 7 by ethyl, carboxy, fluorine, and 4-methylpiperazin-1-yl groups, respectively. It has the role of antiinfective agent . It has the role of antibacterial drug . It has the role of DNA synthesis inhibitor . It is also related to or classified as quinolone , monocarboxylic acid , N-alkylpiperazine , N-arylpiperazine , quinolone antibiotic , fluoroquinolone antibiotic .


The molecule <smiles>C12(CC(O[Fe](OC(C1)=O)OC2=O)=O)O</smiles> <smiles>C12(CC(O[Fe](OC(C1)=O)OC2=O)=O)O</smiles> is an iron chelate resulting from the combination of iron(3+) and citrate(3-). It has the role of nutraceutical . It has the role of anti-anaemic agent . It is also related to or classified as iron chelate .


The molecule <smiles>O1C2=C(C(OC)=CC(OC)=C2O)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> <smiles>O1C2=C(C(OC)=CC(OC)=C2O)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> is 8-Hydroxy-4',5,7-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=CC(=O)C2=C(C=C3C=C(C(=C(C3=C2O1)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)OC)O</smiles> is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone.


The molecule <smiles>O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> <smiles>O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is futalosine. It is a conjugate acid of futalosinate . It is also related to or classified as inosines .


The molecule <smiles>NCCS(O)=O</smiles> <smiles>NCCS(O)=O</smiles> is an aminosulfinic acid comprising ethylamine having the sulfo group at the 2-position. It has the role of metabolite . It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of hypotaurine(1-) . It is also related to or classified as aminosulfinic acid .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@@H]([C@H](CN(C2=O)C)OC)C)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@@H]([C@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-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>[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2(=O)=O</smiles> <smiles>[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2(=O)=O</smiles> is sulbactam. It is a conjugate acid of sulbactam(1-) . It is also related to or classified as penicillanic acids .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3N=N2)N)COP(=O)(O)O)O</smiles> is a 2'-deoxyribonucleoside 5'-monophosphate that is the 8-aza analogue of 2'-deoxyadenosine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite. It is a 2'-deoxyribonucleoside 5'-monophosphate, a member of triazolopyrimidines, a N-glycosyl compound and a nucleoside monophosphate analogue. It derives from an 8-azaadenine.


The molecule <smiles>CC1CCC2CC1C2(C)C</smiles> <smiles>CC1CCC2CC1C2(C)C</smiles> is A monoterpene that is bicyclo[3.1.1]heptane substituted by methyl groups at positions 2, 6 and 6. It has the role of plant metabolite . It is also related to or classified as monoterpene  . It is also related to or classified as terpenoid fundamental parent , carbobicyclic compound .


The molecule <smiles>C[Se]O</smiles> is an organoselenium compound comprising a methyl and hydroxy group covalently bound to a selenium atom. It has a role as a metabolite and an antioxidant. It is an organoselenium compound and a one-carbon compound.


The molecule <smiles>C(CCC(=O)O)CCO</smiles> is an omega-hydroxy fatty acid comprising hexanoic acid having a hydroxy group at the 6-position. It has a role as a bacterial xenobiotic metabolite. It is a 6-hydroxy monocarboxylic acid, an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 6-hydroxyhexanoate.


The molecule <smiles>CC(C)CCCCCC(O)=O</smiles> <smiles>CC(C)CCCCCC(O)=O</smiles> is A branched-chain saturated fatty acid consisting of octanoic acid carrying a 7-methyl group.  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([S-])(=O)=O</smiles> <smiles>[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([S-])(=O)=O</smiles> is A hydrate consisting of sodium thiosulfate with 5 mol eq. of water. It has the role of nephroprotective agent . It has the role of antifungal drug . It has the role of antidote to cyanide poisoning . It is also related to or classified as hydrate .


The molecule <smiles>CC(=CCC1=C(C=CC2=C1OC3=C2C(=O)OC4=C3C=CC(=C4)O)O)C</smiles> is a member of the class of coumestans that is coumestrol with a prenyl substituent at position 10. It has a role as a plant metabolite. It is a member of coumestans, an olefinic compound, an organic heterotetracyclic compound, a delta-lactone and a polyphenol. It derives from a coumestrol.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@H]4O)O)C)OC=5C(C=6C(=CC(=CC6OC5C7=CC(=C(C(=C7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)[O-])O)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@H]4O)O)C)OC=5C(C=6C(=CC(=CC6OC5C7=CC(=C(C(=C7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)[O-])O)=O</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavonoid moiety of montbretin A. The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F</smiles> <smiles>CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F</smiles> is A carboxylic ester obtained by formal condensation of 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and 2,3,5,6-tetrafluorobenzyl alcohol. It has the role of pyrethroid ester insecticide . Its functional parent is 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid . It is also related to or classified as carboxylic ester  . 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 cyclopropanes .


The molecule <smiles>CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@@H]([C@H](O4)C)C)O</smiles> is an organic heterotetracyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a hydroxy group at position 12, methyl groups at positions 6, 6, 10 and 11 and a propyl group at position 4 (the 10R,11S,12S stereoisomer). Isolated from Calophyllum lanigerum var austrocoriaceum and Calophyllum brasiliense, it exhibits potent activity against HIV-1 reverse transcriptase. It has a role as a HIV-1 reverse transcriptase inhibitor and a plant metabolite. It is an organic heterotetracyclic compound, a delta-lactone, a cyclic ether and a secondary alcohol.


The molecule <smiles>C1(C(=O)OCC)(CCN(CC1)C)C2=CC=CC=C2</smiles> <smiles>C1(C(=O)OCC)(CCN(CC1)C)C2=CC=CC=C2</smiles> is A piperidinecarboxylate ester that is piperidine which is substituted by a methyl group at position 1 and by phenyl and ethoxycarbonyl groups at position 4. It is an analgesic which is used for the treatment of moderate to severe pain, including postoperative pain and labour pain. It has the role of opioid analgesic . It has the role of antispasmodic drug . It has the role of mu-opioid receptor agonist . It has the role of kappa-opioid receptor agonist . It is also related to or classified as ethyl ester  . It is also related to or classified as piperidinecarboxylate ester , tertiary amino compound .


The molecule <smiles>[H]C(=Cc1ccc(O)cc1)C([O-])=O</smiles> <smiles>[H]C(=Cc1ccc(O)cc1)C([O-])=O</smiles> is A coumarate that is the conjugate base of 4-coumaric acid. It has the role of plant metabolite . It is also related to or classified as coumarate .


The molecule <smiles>O[C@@H](CS)C(O)=O</smiles> <smiles>O[C@@H](CS)C(O)=O</smiles> is A (2R)-2-hydroxy monocarboxylic acid consisting of lactic acid having a sulfanyl group at the 3-position. It has the role of mouse metabolite . It is a conjugate acid of 3-mercaptolactate . It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid  . It is also related to or classified as thiol  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <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)CO)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)NC(=O)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is a conjugate base of a beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@H]3O)O)C)OC=4C(C=5C(=CC(=CC5OC4C6=CC(=C(C(=C6)O)O)O)[O-])O)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@H]3O)O)C)OC=4C(C=5C(=CC(=CC5OC4C6=CC(=C(C(=C6)O)O)O)[O-])O)=O</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>OC1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>OC1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is the L-stereoisomer of idopyranuronic acid. It is also related to or classified as idopyranuronic acid , L-iduronic acid .


The molecule <smiles>CC1=C(CC(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N</smiles> <smiles>CC1=C(CC(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N</smiles> is A monocarboxylic acid that is thiamine(1+) which carries an oxo group at position 2. It has the role of bacterial metabolite . It has the role of rat metabolite . It is a conjugate acid of thiaminium carboxylate betaine . It is also related to or classified as monocarboxylic acid , vitamin B1 .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-dioleoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1,2-dioleoyl-sn-glycerol.


The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trisaccharide consisting of sucrose having an alpha-D-glucopyranosyl residue attached at the 4-position of the glucose ring. It is also related to or classified as trisaccharide .


The molecule <smiles>CC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C=C(S3)C)C(=O)N2C</smiles> <smiles>CC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C=C(S3)C)C(=O)N2C</smiles> is 2-[(3,6-dimethyl-4-oxo-2-thieno[2,3-d]pyrimidinyl)thio]-N-(4-methylphenyl)acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H]([C@@H]1O)CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H]([C@@H]1O)CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been glycosylated by alpha-L-fucopyranosyl and 2-acetamido-alpha-D-galactopyranosyl groups, respectively. Its functional parent is alpha-D-GalpNAc-(1->3)-alpha-D-Galp . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>[H+].C1=CC(=C(N=C1)C(=O)[O-])C(=O)[O-]</smiles> is a carboxypyridinecarboxylate that is the conjugate base of quinolinic acid. It has a role as a human metabolite and a mouse metabolite. It is a carboxypyridinecarboxylate and a quinolinate. It is a conjugate base of a quinolinic acid. It is a conjugate acid of a quinolinate(2-).


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@H]4O)O)C)OC=5C(C=6C(=CC(=CC6OC5C7=CC(=C(C(=C7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O)O)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@H]4O)O)C)OC=5C(C=6C(=CC(=CC6OC5C7=CC(=C(C(=C7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O)O)=O</smiles> is A glycosyloxyflavone that is myricetin in which the hydroxy groups at the 3 and 4' positions have been glycosylated by an alpha-L-rhamnopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl group and a 4-O-(alpha-L-rhamnopyranosyl)-beta-D-xylopyranose group, respectively. Its functional parent is myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-) . It is a conjugate acid of montbretin A(1-) . It is also related to or classified as glycosyloxyflavone  .


The molecule <smiles>[H][C@@]1(CCC2C3=CC(=O)O[C@@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C)[C@H](C)CCC(=C)C(C)COS(O)(=O)=O</smiles> <smiles>[H][C@@]1(CCC2C3=CC(=O)O[C@@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C)[C@H](C)CCC(=C)C(C)COS(O)(=O)=O</smiles> is asterasterol A. It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as C28-steroid  .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as steroid lactone , oxa-steroid , sulfooxy steroid .


The molecule <smiles>CC1=C(CCOP(O)(=O)OP(O)([O-])=O)SC=[N+]1CC1=C(N)N=C(C)N=C1</smiles> <smiles>CC1=C(CCOP(O)(=O)OP(O)([O-])=O)SC=[N+]1CC1=C(N)N=C(C)N=C1</smiles> is an ammonium betaine that is the conjugate base of thiamine(1+) diphosphate arising from the deprotonation of one of the hydroxy groups of the terminal phosphate group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of thiamine(1+) diphosphate(3-) . It is also related to or classified as thiamine phosphate , vitamin B1 , ammonium betaine .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N</smiles> is a tripeptide composed of L-leucine, L-aspartic acid and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-aspartic acid and a L-tyrosine.


The molecule <smiles>C=CN1CC1</smiles> <smiles>C=CN1CC1</smiles> is A vinylaziridine that consists of aziridine having a single vinyl group located at position 1. It is also related to or classified as vinylaziridine  . It is also related to or classified as 1-vinylaziridines .


The molecule <smiles>O1[C@H]2[C@H]3N4C(=CC=C4C[C@@H]1[C@H]([C@@H](O)C)[C@H]3C5=CC=C(N5[C@@H]2C)C)C</smiles> <smiles>O1[C@H]2[C@H]3N4C(=CC=C4C[C@@H]1[C@H]([C@@H](O)C)[C@H]3C5=CC=C(N5[C@@H]2C)C)C</smiles> is Bipolamine I. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>COP([O-])(=O)OCCNC(N)=[NH2+]</smiles> <smiles>COP([O-])(=O)OCCNC(N)=[NH2+]</smiles> is zwitterionic form of guanidinoethyl methyl phosphate arising from transfer of a proton from the phospho to the guanidino group; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>C(C1=C(C(=C(C(=C1F)F)F)F)F)O</smiles> is an organofluorine compound that is benzyl alcohol substituted by fluoro groups at positions 2, 3, 4, 5 and 6. It is a member of benzyl alcohols and an organofluorine compound.


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C([O-])=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is the carbohydrate acid derivative anion formed by loss of a proton from the carboxy group of N-acetyl-alpha-D-muramoyl-L-alanine; principal microspecies at pH 7.3. It is also related to or classified as N-acetyl-D-muramoyl-L-alaninate  .


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin dodecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin dodecasaccharide, an oligosaccharide sulfate and an amino oligosaccharide.


The molecule <smiles>CCC(C)(O)C(=O)C(O)=O</smiles> <smiles>CCC(C)(O)C(=O)C(O)=O</smiles> is A 3-hydroxylated derivative of 3-methyl-2-oxovaleric acid. Its functional parent is valeric acid . It is a conjugate acid of 3-hydroxy-3-methyl-2-oxopentanoate . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as hydroxy fatty acid , 3-hydroxy monocarboxylic acid , oxo fatty acid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 3-fluoro-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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O</smiles> is a flavonolignan isolated from the stems of natural product found in Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a polyphenol and a dimethoxybenzene.


The molecule <smiles>O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCCCCCC)C</smiles> <smiles>O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCCCCCC)C</smiles> is BE-43547-C2. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C=C1C[C@H]1C[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid and a 2-amino-3-(2-methylenecyclopropyl)propanoic acid. It has a role as a phytotoxin and a plant metabolite.


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=Cc1ccc(O)cc1</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=Cc1ccc(O)cc1</smiles> is the S-(4-coumaroyl) derivative of coenzyme A. Its functional parent is cinnamoyl-CoA . Its functional parent is 4-coumaric acid . It is a conjugate acid of 4-coumaroyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA , 2-enoyl-CoA .


The molecule <smiles>CC(=O)NCCc1c[nH]c2ccccc12</smiles> <smiles>CC(=O)NCCc1c[nH]c2ccccc12</smiles> is A tryptamine compound having an acetyl substituent attached to the side-chain amino function. Its functional parent is tryptamine . It is also related to or classified as acetamides , indoles .


The molecule <smiles>C1C(CC(=O)C=C1[O-])O</smiles> is an organic anion that is the conjugate base of dihydrophloroglucinol, obtained by deprotonation of the enolic hydroxy group; major species at pH 7.3. It is a conjugate base of a dihydrophloroglucinol.


The molecule <smiles>COc1cc(C)c(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)c(C)c1C</smiles> <smiles>COc1cc(C)c(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)c(C)c1C</smiles> is all-trans-acitretin. It has the role of keratolytic drug . It is also related to or classified as acitretin  .  It is also related to or classified as retinoid  . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>OCC(=O)C(O)=O</smiles> <smiles>OCC(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a hydroxy group. It is an intermediate involved in the glycine and serine metabolism. It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is pyruvic acid . It is a conjugate acid of 3-hydroxypyruvate . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as 3-hydroxy monocarboxylic acid .


The molecule <smiles>CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31</smiles> is a phenothiazine deriative in which the phenothiazine tricycle has a 3-(dimethylaminopropyl) group at the N-10 position. It has a role as a dopaminergic antagonist, a H1-receptor antagonist, a muscarinic antagonist, a serotonergic antagonist, a phenothiazine antipsychotic drug, an antiemetic and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of phenothiazines and a tertiary amine.


The molecule <smiles>CCCCNCC(=O)Nc1c(C)cccc1Cl</smiles> <smiles>CCCCNCC(=O)Nc1c(C)cccc1Cl</smiles> is an amino acid amide amide in which N-butylglycine and 2-chloro-6-methylaniline have combined to form the amide bond; used as a local anaesthetic (amide caine). It has the role of local anaesthetic . It is also related to or classified as amino acid amide , monochlorobenzenes .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-D-Ala-D-Ala via an amide linkage. It is also related to or classified as N-acetyl-beta-D-glycosaminyl glycopeptide .


The molecule <smiles>OC(=O)C(=O)Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>OC(=O)C(=O)Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dinitro-4-hydroxyphenyl group. Its functional parent is pyruvic acid . Its functional parent is 2,6-dinitrophenol . It is also related to or classified as phenols  .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as C-nitro compound .


The molecule <smiles>OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A L-galactopyranose with an alpha-configuration at the anomeric center. It is also related to or classified as L-galactopyranose  .


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Fe]</smiles> is dicarboxylate anion of ferroheme b; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a cyclic tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a ferroheme b.


The molecule <smiles>C1(O)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H](O)[C@H](O1)C([O-])=O</smiles> <smiles>C1(O)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H](O)[C@H](O1)C([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as disaccharide  .


The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](CC7=CC(=O)CC[C@]67C)O)O)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7alpha,12alpha-3-oxochol-4-en-24-oic acid. It derives from a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA(4-).


The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)OS(=O)(=O)O)O)O</smiles> is a beta-D-galactoside that is the methyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe(2-).


The molecule <smiles>O1[C@@]2([C@H](O)[C@@H](OC)C3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=CC=C5[C@H]24)C)C)[C@@H](O)C</smiles> <smiles>O1[C@@]2([C@H](O)[C@@H](OC)C3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=CC=C5[C@H]24)C)C)[C@@H](O)C</smiles> is Bipolamine G. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>OC(=O)C(=O)CS(O)=O</smiles> <smiles>OC(=O)C(=O)CS(O)=O</smiles> is A pyruvic acid compound having a 3-sulfinyl substituent. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is pyruvic acid . It is a conjugate acid of 3-sulfinatopyruvate(2-) .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as organosulfinic acid  . It is also related to or classified as sulfur-containing carboxylic acid .


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


The molecule <smiles>Oc1ccc(O)c(c1)C([O-])=O</smiles> <smiles>Oc1ccc(O)c(c1)C([O-])=O</smiles> is A  dihydroxybenzoate that is the conjugate base of 2,5-dihydroxybenzoic acid; major species at pH 7.3. It has the role of fungal metabolite . It has the role of human metabolite . It is also related to or classified as dihydroxybenzoate  .


The molecule <smiles>C1(C(=O)OCC)(CC[NH+](CC1)C)C2=CC=CC=C2</smiles> <smiles>C1(C(=O)OCC)(CC[NH+](CC1)C)C2=CC=CC=C2</smiles> is an ammonium ion derivative that is the conjugate acid of pethidine, obtained from the protonation of the piperidine moiety. It is the major microspecies at pH 7.3. It is a conjugate acid of pethidine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC(=O)OCC[C@@H](C(=O)O)N</smiles> is the O-acetyl derivative of L-homoserine. It has a role as a Saccharomyces cerevisiae metabolite. It is an O-acetylhomoserine and an acetyl-amino acid. It derives from a L-homoserine. It is an enantiomer of an O-acetyl-D-homoserine. It is a tautomer of an O-acetyl-L-homoserine zwitterion.


The molecule <smiles>[H]C(=O)Nc1ccccc1C(=O)C[C@@H](N)C(O)=O</smiles> <smiles>[H]C(=O)Nc1ccccc1C(=O)C[C@@H](N)C(O)=O</smiles> is A formamide that is the D-enantiomer of N-formylkynurenine. It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as formamides .


The molecule <smiles>O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCCCCC)C</smiles> <smiles>O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCCCCC)C</smiles> is BE-43547-B3. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>B1(C2=CC=CC=C2C=NN1S(=O)(=O)C3=CC=C(C=C3)C)O</smiles> is a organonitrogen heterocyclic compound consisting of 2,3,1-benzodiazaborinine substituted at positions 1 and 2 by hydroxy and 4-toluenesufonyl groups respectively. It is an organoboron compound, an organonitrogen heterocyclic compound and a sulfonamide.


The molecule <smiles>CCC(CN1CCOCC1)[N+]([O-])=O</smiles> <smiles>CCC(CN1CCOCC1)[N+]([O-])=O</smiles> is morpholine substituted at nitrogen by a 2-nitrobutyl group. It has the role of antimicrobial agent . It has the role of allergen . It is also related to or classified as morpholines .


The molecule <smiles>CC1=C(C(=O)N=N1)NNC2=CC=CC=C2C#N</smiles> <smiles>CC1=C(C(=O)N=N1)NNC2=CC=CC=C2C#N</smiles> is 2-[(3-methyl-5-oxo-4-pyrazolyl)hydrazo]benzonitrile. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion resulting from the deprotonation of the carboxy group of henicosanoic acid. Major species at pH 7.3.  It is also related to or classified as fatty acid anion 21:0  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> is N-[(4R,7S,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)O</smiles> is the beta-anomer of D-fructofuranose 2-phosphate. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 2-phosphate(2-).


The molecule <smiles>CC1=C(C=CO1)C(=O)NN=C(C)C2=CN=CC=C2</smiles> <smiles>CC1=C(C=CO1)C(=O)NN=C(C)C2=CN=CC=C2</smiles> is 2-methyl-N-[1-(3-pyridinyl)ethylideneamino]-3-furancarboxamide. Its functional parent is 3-furoic acid . It is also related to or classified as furoic acid .


The molecule <smiles>C1CCC(CC1)NC(=O)NC2=CC=C(C=C2)I</smiles> is a member of the class of phenylureas that is urea in which a hydrogen attached to one nitrogen is replaced by a cyclohexyl group and a hydrogen attached to the other nitrogen is replaced by a p-iodophenyl group. It is an organoiodine compound and a member of phenylureas.


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trisaccharide consisting of three beta-(1->3)-linked D-glucopyranose units with undefined stereochemistry at the reducing end. It is also related to or classified as trisaccharide .


The molecule <smiles>OCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>OCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is an omega-hydroxy-long-chain fatty acid that is henicosanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. Its functional parent is henicosanoic acid . It is a conjugate acid of 21-hydroxyhenicosanoate . It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)C(=O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)C(=O)[C@@H]1O</smiles> is A keto-disaccharide that is maltose in which the glucosyl 3'-hydroxy group has been reduced to a keto group. It is also related to or classified as glycosyl glycoside , keto-disaccharide .


The molecule <smiles>CN=C(NO)N(CCC[C@@H](C(=O)[O-])[NH3+])O</smiles> is an L-arginine derivative in which the delta-nitrogen atoms carries a hydroxy group, one of the omega-nitrogen atoms carries a hydroxy group and the other omega-nitrogen atoms carries a methyl group; major species at pH 7.3. It is an amino acid zwitterion and a non-proteinogenic L-alpha-amino acid. It derives from a L-arginine derivative.


The molecule <smiles>[H]C(C(O)=O)=C1OC(=O)C=C1</smiles> <smiles>[H]C(C(O)=O)=C1OC(=O)C=C1</smiles> is A butenolide having a carboxymethylene group at the 4-position. It is a conjugate acid of 4-carboxylatomethylenebut-2-en-4-olide . It is also related to or classified as butenolide  .


The molecule <smiles>CCCC\C=C/CCCCCCCCCc1cccc(O)c1O</smiles> <smiles>CCCC\C=C/CCCCCCCCCc1cccc(O)c1O</smiles> is catechol carrying a pentadecenyl substituent at position 3. It has the role of allergen . It is also related to or classified as catechols  .


The molecule <smiles>O.Cl.[Cl-].[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> <smiles>O.Cl.[Cl-].[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> is A hydrochloride that is the monohydrate of the dihydrochloride salt of cefepime. It has the role of antibacterial drug . It is also related to or classified as cephalosporin  . It is also related to or classified as hydrate , hydrochloride .


The molecule <smiles>C(C(C1=C(C(=O)C(=O)O1)[O-])O)O</smiles> is conjugate base of dehydroascorbic acid arising from removal of the acidic proton at the C-2 position; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dehydroascorbic acid.


The molecule <smiles>OCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>OCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is an omega-hydroxy-long-chain fatty acid that is icosanoic acid (arachidonic acid) in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. Its functional parent is icosanoic acid . It is a conjugate acid of 20-hydroxyicosanoate . It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C=C(C#N)C(=O)NC3=CC=C(C=C3)O</smiles> <smiles>C1OC2=C(O1)C=C(C=C2)C=C(C#N)C(=O)NC3=CC=C(C=C3)O</smiles> is 3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-hydroxyphenyl)-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>[H][C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(CSc3nnnn3CCN(C)C)CS[C@]12[H]</smiles> <smiles>[H][C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(CSc3nnnn3CCN(C)C)CS[C@]12[H]</smiles> is the 1-(cyclohexyloxycarbonyloxy)ethyl ester of cefotiam. It is used as its dihydrochloride salt as a prodrug for cefotiam. It has the role of prodrug . Its functional parent is cefotiam . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC(C)(C)NC(=O)[C@H]1C[NH2+]CCN1</smiles> is the cation resulting from the protonation of the amino group at the 4 position of (R)-N-tert-butylpiperazine-2-carboxamide. It is a conjugate acid of a (R)-N-tert-butylpiperazine-2-carboxamide.


The molecule <smiles>CC(=O)c1c(O)cc(O)c(C(C)=O)c1O</smiles> <smiles>CC(=O)c1c(O)cc(O)c(C(C)=O)c1O</smiles> is A benzenetriol that is phloroglucinol in which two of the ring hydrogens are replaced by acetyl groups. It has the role of antifungal agent . It has the role of bacterial metabolite . Its functional parent is phloroglucinol . It is a conjugate acid of 2,4-diacetylphloroglucinol(1-) .  It is also related to or classified as diketone  . It is also related to or classified as benzenetriol , methyl ketone , aromatic ketone .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)[O-])C(=O)C3=C(C2=O)C(=CC=C3)O)[O-]</smiles> is an oxo monocarboxylic acid anion obtained by deprotonation of the carboxy as well as the 5-hydroxy group of nogalonic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an oxo monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a nogalonic acid.


The molecule <smiles>O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCCCC(C)C)C</smiles> <smiles>O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCCCC(C)C)C</smiles> is BE-43547-C1. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=C(OC)C=C3)C=CC(O)=C2OC</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=C(OC)C=C3)C=CC(O)=C2OC</smiles> is 7-Hydroxy-3,4',8-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are oleoyl [(9Z)-octadec-9-enoyl] and palmitoyl (hexadecanoyl) respectively.


The molecule <smiles>C(=O)([O-])P(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+]</smiles> is the hexahydrate form of trisodium phosphonoformate. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug. It is a hydrate and a one-carbon compound. It contains a trisodium phosphonoformate.


The molecule <smiles>COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(O)=C2O1</smiles> <smiles>COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(O)=C2O1</smiles> is A dimethoxyflavone that is flavone carrying hydroxy groups at positions 5, 7, and 8, and methoxy groups at positions 4' and 6. It has the role of plant metabolite . Its functional parent is 2-(4-hydroxyphenyl)-5,6,7,8-tetrahydroxy-4H-1-benzopyran-4-one . It is also related to or classified as dimethoxyflavone , trihydroxyflavone .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is N-[(5S,6R,9R)-8-(4-fluorophenyl)sulfonyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=N)C(=O)O</smiles> is a dehydroamino acid that is tryptophan in which the amino group has been oxidised to the corresponding imine. It has a role as a bacterial metabolite. It is a dehydroamino acid, a ketimine, a tryptophan derivative and a member of indoles. It is a conjugate acid of a 2-imino-3-(indol-3-yl)propanoate. It is a tautomer of an alpha,beta-didehydrotryptophan and a 2-iminio-3-(indol-3-yl)propanoate.


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C3=CC=C(O)C=C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C3=CC=C(O)C=C3</smiles> is Demethoxysudachitin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)O)NC(=O)C)NC(=O)C)O)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)O)NC(=O)C)NC(=O)C)O)O</smiles> is A linear amino tetrasaccharide consisting of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine residues linked conesecutively (1->3), (1->4) and (1->3). It is also related to or classified as amino sugar , amino tetrasaccharide .


The molecule <smiles>P(=O)(OCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)O</smiles> <smiles>P(=O)(OCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)O</smiles> is Phospho-anandamide. It is also related to or classified as N-acylethanolamine phosphate  . It is also related to or classified as phosphoethanolamine .


The molecule <smiles>COc1ccc(CC(O)=O)cc1</smiles> <smiles>COc1ccc(CC(O)=O)cc1</smiles> is A monocarboxylic acid that is phenylacetic acid carrying a 4-methoxy substituent. It is used as an intermediate for pharmaceuticals and other organic synthesis. It has been found to inhibit the germination of cress and lettuce seeds. It has the role of plant growth retardant . It has the role of plant metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as monomethoxybenzene , monocarboxylic acid .


The molecule <smiles>[Cl]</smiles> <smiles>[Cl]</smiles> is chlorine atom. It has the role of micronutrient . It is also related to or classified as halogen  .


The molecule <smiles>C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O</smiles> is a purine ribonucleoside 5'-triphosphate. It has a role as an antimetabolite, an antifungal agent, an antineoplastic agent and an antiviral agent. It derives from a cordycepin.


The molecule <smiles>CC1=C(CO)C=CC=C1</smiles> <smiles>CC1=C(CO)C=CC=C1</smiles> is A methylbenzyl alcohol that is toluene in which one of the ortho hydrogens has been replaced by a hydroxymethyl group.   It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as methylbenzyl alcohol , toluenes .


The molecule <smiles>COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O</smiles> <smiles>COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O</smiles> is an acyl-CoA(4-) that is the tetraanion of feruloyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> is N-[(4R,7S,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)[C@@]1([C@@H](CCC2=C1C(=O)C3=C(C=C(C=C3O2)CO)O)O)O</smiles> is a member of the class of xanthones that is methyl (1R)-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8, a hydroxymethyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of phenols, an aromatic primary alcohol, a member of xanthones, a methyl ester, a tertiary alcohol and a secondary alcohol.


The molecule <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C)O2</smiles> <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C)O2</smiles> is Terpendole I. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O</smiles> is conjugate base of gibberellin A8. It is also related to or classified as gibberellin carboxylic acid anion .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O</smiles> is a glucotriose consisting of two molecules of alpha-D-glucopyranose and a D-glucopyranose moiety joined together in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a nigerose and an alpha-maltose.


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


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@]2([C@@H](O)CC3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=CC=C5[C@H]24)C)C)[C@@H](O)C</smiles> <smiles>O1[C@@]2([C@@H](O)CC3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=CC=C5[C@H]24)C)C)[C@@H](O)C</smiles> is Bipolamine D. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>O1C(C2=CC(=CC=C2)C(=O)C3=CC=CC=C3)=C(O)C(=O)C=4C1=CC(O)=CC4O</smiles> <smiles>O1C(C2=CC(=CC=C2)C(=O)C3=CC=CC=C3)=C(O)C(=O)C=4C1=CC(O)=CC4O</smiles> is 2-(3-benzoylphenyl)-3,5,7-trihydroxychromen-4-one. Its functional parent is galangin .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as trihydroxyflavone .


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)C(OC)=CC(O)=C2</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)C(OC)=CC(O)=C2</smiles> is Caryatin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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)C</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)C</smiles> is N-[(4R,7R,8S)-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]cyclobutanecarboxamide.  It is also related to or classified as lactam  . It is also related to or classified as cyclobutanes , azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1O)[O]</smiles> is a member of the class of benzosemiquinones which results from the removal of one hydrogen atom with its electron from hydroquinone (or from the addition of one hydrogen atom with its electron to p-benzoquinone). It is a member of 1,4-benzosemiquinones and a member of benzosemiquinones.


The molecule <smiles>CC1(C)[C@]2(O[C@]3(CC[C@]4(C)[C@@]5(C)C6=C(C7=CC=CC=C7N6)C[C@]5([H])CC[C@]4([C@@]38[C@@]([C@@]2(O[C@@H](O1)C=C(C)C)[H])(O8)[H])O)[H])[H]</smiles> <smiles>CC1(C)[C@]2(O[C@]3(CC[C@]4(C)[C@@]5(C)C6=C(C7=CC=CC=C7N6)C[C@]5([H])CC[C@]4([C@@]38[C@@]([C@@]2(O[C@@H](O1)C=C(C)C)[H])(O8)[H])O)[H])[H]</smiles> is terpendole C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is 5alpha-cholestane-3beta,5,6beta-triol. It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 6beta-hydroxy steroid , 5alpha-hydroxy steroid .


The molecule <smiles>C1C[C@H](NC1)C(=O)[O-]</smiles> is an optically active form of prolinate having L-configuration. It has a role as a human metabolite. It is a prolinate and a L-alpha-amino acid anion. It is a conjugate base of a L-proline. It is an enantiomer of a D-prolinate.


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is cytosine . It is also related to or classified as cytidines .


The molecule <smiles>C[C@@H]1O[C@@H]1P(O)([O-])=O</smiles> <smiles>C[C@@H]1O[C@@H]1P(O)([O-])=O</smiles> is an organophosphonate oxoanion obtained by deprotonation of one of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid; major species at pH 7.3. It has the role of antimicrobial agent . It is a conjugate acid of (1R,2S)-epoxypropylphosphonate(2-) . It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H](N[C@@H]3C#N)CO)F</smiles> <smiles>C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H](N[C@@H]3C#N)CO)F</smiles> is (2S,3R,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CC2=C(C(C3=CC=CC=C31)N4C=CN=C4)C(=CC(=C2)Cl)Cl</smiles> is a member of the class of dibenzannulenes that is 10,11-dihydrodibenzo[a,d][7]annulene carrying two chloro substituents at positions 2 and 4 as well as an imidazol-1-yl substituent at position 5. It is a member of imidazoles, an organochlorine compound and a dibenzannulene. It derives from a hydride of a dibenzo[a,d][7]annulene.


The molecule <smiles>O[C@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](OC(=O)Cc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](OC(=O)Cc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is (indol-3-ylacetyl)-myo-inositol 3-L-arabinoside. Its functional parent is myo-inositol . It is also related to or classified as arabinoside  . It is also related to or classified as indolyl carbohydrate , monosaccharide derivative .


The molecule <smiles>C=1C=C(C(CCCN2[C@H](CCC[C@H]2C)C)(C=3N=CC=CC3)O)C=CC1.Cl.O</smiles> <smiles>C=1C=C(C(CCCN2[C@H](CCC[C@H]2C)C)(C=3N=CC=CC3)O)C=CC1.Cl.O</smiles> is Pirmenol hydrochloride. It is also related to or classified as benzenes , organic amino compound .


The molecule <smiles>Cc1ccc(O)cc1</smiles> <smiles>Cc1ccc(O)cc1</smiles> is A cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals. It has the role of uremic toxin . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as cresol  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and an alpha-N-acetylneuraminosyl residue attached at the 6-position. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.


The molecule <smiles>S(O[C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O[C@@H]1CO)CO)(O)(=O)=O</smiles> <smiles>S(O[C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O[C@@H]1CO)CO)(O)(=O)=O</smiles> is A glycosyl alditol derivative consisting of an alpha-L-idopyranuronic acid residue and a 2,5-anhydro-4-O-sulfo-D-glucitol residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-L-iduronic acid . It is also related to or classified as monocarboxylic acid , oligosaccharide sulfate , glycosyl alditol derivative .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC1C(=O)NC(=O)NC1=O</smiles> <smiles>OC1C(=O)NC(=O)NC1=O</smiles> is A member of the class of barbiturates that is barbituric acid in which a hydrogen attached to a ring carbon is replaced by a hydroxy group. Its functional parent is barbituric acid . It is a conjugate acid of dialurate . It is also related to or classified as barbiturates  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,7R,8S)-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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](C)[C@H](N)C([O-])=O</smiles> <smiles>CC[C@H](C)[C@H](N)C([O-])=O</smiles> is the L-enantiomer of isoleucinate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as isoleucinate  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)CC/C(=C1)/C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as an actin polymerisation inhibitor, an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.


The molecule <smiles>O=C1C(CC=C(C)C)(CC=C(C)C)C(=O)C(O)=C1O</smiles> <smiles>O=C1C(CC=C(C)C)(CC=C(C)C)C(=O)C(O)=C1O</smiles> is Hulupinic acid. It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@H](O)[C@H](O7)C(OC(=O)C)(C)C)C)O)C=C2)C[C@@H]9[C@@H]1C(OC9(C)C)(C)C</smiles> <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@H](O)[C@H](O7)C(OC(=O)C)(C)C)C)O)C=C2)C[C@@H]9[C@@H]1C(OC9(C)C)(C)C</smiles> is Lolitrem J. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H]C(=CC(C)=CC(O)=O)C=C(C)C=C([H])c1c(C)cc(OC)c(C)c1C</smiles> <smiles>[H]C(=CC(C)=CC(O)=O)C=C(C)C=C([H])c1c(C)cc(OC)c(C)c1C</smiles> is A retinoid that consists of 3,7-dimethylnona-2,4,6,8-tetraenoic acid having a 4-methoxy-2,3,6-trimethylphenyl group attached at position 9. It is also related to or classified as retinoid  .


The molecule <smiles>C[N+]1=CCCC1</smiles> is an organic cation that is 1-pyrroline bearing an N-methyl substituent. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 1-pyrrolinium.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12</smiles> <smiles>OC(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12</smiles> is A pyruvic acid having a 5-benzyloxyindol-3-yl group at the 3-position. Its functional parent is pyruvic acid . It is a conjugate acid of 3-(5-benzyloxyindol-3-yl)pyruvate . It is also related to or classified as indol-3-yl carboxylic acid .


The molecule <smiles>C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is the bile acid taurine conjugate of lithocholic acid. It has the role of human metabolite . Its functional parent is lithocholic acid . It is a conjugate acid of taurolithocholate .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as bile acid taurine conjugate .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O</smiles> is the (3R,4R)-stereoisomer of 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a plant metabolite. It is a conjugate acid of a chorismate(2-).


The molecule <smiles>O1CC(C=2C(OC)=CC=3OCOC3C2)C(=O)C=4C1=CC(O)=CC4O</smiles> <smiles>O1CC(C=2C(OC)=CC=3OCOC3C2)C(=O)C=4C1=CC(O)=CC4O</smiles> is Cicerin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>ClC1=C(OC)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@@H]5O[C@@H]([C@@H](OC(=O)N)[C@@H]([C@H]5O)O)CO)=O)OC(=O)C(C)C)(O4)C)C)C3)=O)C</smiles> <smiles>ClC1=C(OC)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@@H]5O[C@@H]([C@@H](OC(=O)N)[C@@H]([C@H]5O)O)CO)=O)OC(=O)C(C)C)(O4)C)C)C3)=O)C</smiles> is 4''-O-Carbamoyl ansamitocinoside P-3. It is also related to or classified as O-acyl carbohydrate , fatty acid derivative .


The molecule <smiles>COC1=CC(C=C(OC)C1=O)=C1C=C(OC)C(=O)C(OC)=C1</smiles> <smiles>COC1=CC(C=C(OC)C1=O)=C1C=C(OC)C(=O)C(OC)=C1</smiles> is A dimeric cyclic ketone arising from enzymic oxidation of 2,6-dimethoxyphenol. It is also related to or classified as cyclic ketone .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)N</smiles> is a primary fatty amide resulting from the formal condensation of the carboxy group of (15Z)-tetracosenoic acid with ammonia. It derives from a (15Z)-tetracosenoic acid.


The molecule <smiles>C1=CC=NC(=C1)C(=O)NNC(=O)C2=CC(=CC=C2)[N+](=O)[O-]</smiles> <smiles>C1=CC=NC(=C1)C(=O)NNC(=O)C2=CC(=CC=C2)[N+](=O)[O-]</smiles> is N'-[(3-nitrophenyl)-oxomethyl]-2-pyridinecarbohydrazide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C([C@H](CCSSCC[C@@H](C(=O)O)N)N)(O)=O</smiles> <smiles>C([C@H](CCSSCC[C@@H](C(=O)O)N)N)(O)=O</smiles> is A homocystine in which both chiral centres have L configuration. Its functional parent is L-homocysteine . It is also related to or classified as homocystine  .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)O)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7S- and 14S-positions. It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoate.


The molecule <smiles>CC1(C)C(C=C(Cl)Cl)C1C(O)=O</smiles> <smiles>CC1(C)C(C=C(Cl)Cl)C1C(O)=O</smiles> is 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid. Its functional parent is cyclopropanecarboxylic acid . It is also related to or classified as organochlorine compound  .


The molecule <smiles>O=C(NC1C(OC2OC3C(O)C(NC)C(OC4OC(C(N)C(C4O)O)CO)OC3CC2N)C(O)C(O)C(C1)N)C</smiles> <smiles>O=C(NC1C(OC2OC3C(O)C(NC)C(OC4OC(C(N)C(C4O)O)CO)OC3CC2N)C(O)C(O)C(C1)N)C</smiles> is N3'-Acetylapramycin. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>CC(C)[C@H](C(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-2-hydroxy-3-methylbutyric acid. The major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxy-3-methylbutyric acid. It is an enantiomer of a (S)-2-hydroxy-3-methylbutyrate.