The molecule <smiles>P(=O)(O)(O)C[C@H](O)CN(O)C(=O)C</smiles> <smiles>P(=O)(O)(O)C[C@H](O)CN(O)C(=O)C</smiles> is Fr-33289. It is a conjugate acid of FR-33289(1-) . It is also related to or classified as phosphonoacetic acid  .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)(O)OC[C@H](SC(=O)CCCCCCCCCCCCCCC)COC(CCCCCCCCCCCCCCC)=O</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)(O)OC[C@H](SC(=O)CCCCCCCCCCCCCCC)COC(CCCCCCCCCCCCCCC)=O</smiles> is an sn-monothiophosphatidylcholine in which the acyl substituents at O-1 and S-2 are both palmitoyl (hexadecanoyl); a chromogenic  phospholipase A2 substrate that contains a palmitoyl thioester at the sn-2 position of the glycerol backbone. It is also related to or classified as sn-monothiophosphatidylcholine .


The molecule <smiles>C\C=C1\[C@@H](C)C(=O)N\C\1=C/C1=N/C(=C\c2[nH]c(C[C@H]3NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)/C(CCC(O)=O)=C1C</smiles> <smiles>C\C=C1\[C@@H](C)C(=O)N\C\1=C/C1=N/C(=C\c2[nH]c(C[C@H]3NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)/C(CCC(O)=O)=C1C</smiles> is the (3Z)-isomer of phycoerythrobilin. It is a conjugate acid of (3Z)-phycoerythrobilin(2-) . It is also related to or classified as phycoerythrobilin .


The molecule <smiles>C1=CC=C(C(=C1)O)O</smiles> is a benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other. It has a role as a genotoxin, an allelochemical and a plant metabolite. It is a conjugate acid of a catecholate(1-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=N2)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)N(C)C(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N1)C(C)(C)C)C1CCCCC1)C(O)=O)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=N2)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)N(C)C(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N1)C(C)(C)C)C1CCCCC1)C(O)=O)C(O)=O</smiles> is A 15 amino-acid, synthetic macrocyclic peptide with formula C172H278N24O55. Its sodium salt is used for the treatment of generalised myasthenia gravis (a disease that leads to muscle weakness and tiredness) in adults whose immune system produces antibodies against acetylcholine receptors. It has the role of complement component 5 inhibitor . It has the role of immunosuppressive agent . It is a conjugate acid of zilucoplan(4-) .  It is also related to or classified as polyether  . It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>CCCCCC(=O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O</smiles> <smiles>CCCCCC(=O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O</smiles> is the 15-dehydro derivative of prostaglandin D2. Its functional parent is prostaglandin D2 . It is a conjugate acid of 15-dehydro-prostaglandin D2(1-) . It is also related to or classified as prostaglandins D  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C78 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate.


The molecule <smiles>N12CCCC=C2[C@@H]3CN4CCCC[C@]4([C@H](C1)C3)[H]</smiles> <smiles>N12CCCC=C2[C@@H]3CN4CCCC[C@]4([C@H](C1)C3)[H]</smiles> is A quinolizidine alkaloid obtained by formal dehydrogenation at the 5,6-position of sparteine. It is a metabolite of sparteine found in human urine and plasma. It has the role of human xenobiotic metabolite . Its functional parent is sparteine . It is also related to or classified as quinolizidine alkaloid , organic heterotetracyclic compound , tertiary amino compound .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]5CO)OCCN)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]5CO)OCCN)O)O)O)O</smiles> is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a pentasaccharide consisting of  alpha-D-galactosyl, beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues, all linked sequentially (1->4). It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as pentasaccharide derivative .


The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4</smiles> <smiles>CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4</smiles> is (2S,3S)-2-(hydroxymethyl)-3-phenyl-N-propyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


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)CC3CCCCC3</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)CC3CCCCC3</smiles> is N-[(4S,7R,8S)-5-(cyclohexylmethyl)-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@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O</smiles> is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hederagenin.


The molecule <smiles>O=C1O[C@H](O)C2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CCC4)C)C)=O</smiles> <smiles>O=C1O[C@H](O)C2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CCC4)C)C)=O</smiles> is LL-Z1271gamma. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)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](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-mannopyranosyl and 2-acetamido-beta-D-glucopyranosyl residues joined in sequence by (1->2) and (1->4) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->4)-beta-D-Manp . Its functional parent is beta-D-Manp-(1->4)-beta-D-GlcpNAc . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)(O)OC[C@H](SC(=O)CCCCCC)COCCCCCCCCCCCCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)(O)OC[C@H](SC(=O)CCCCCC)COCCCCCCCCCCCCCCCC</smiles> is an sn-monothiophosphatidylcholine in which the acyl substituents at O-1 and S-2 are hexadecyl and hetanoyl respectively; an analogue of diheptanoyl thio-PC that contains an ether-linked saturated C16 moiety at the sn-1 position rather than a heptanoyl thiol ester. It is also related to or classified as sn-monothiophosphatidylcholine .


The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O</smiles> is a steroid glucosiduronic acid that is 5alpha-androstane-3beta,17beta-diol having a single beta-D-glucuronic acid residue attached at position 17. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid and a 3beta-hydroxy steroid. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide)(1-).


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


The molecule <smiles>C1CC(=CN([C@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O)C(=O)N</smiles> is a quadruply-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (S)-NADPHX; major species at pH 7.3. It derives from a NADPH(4-). It is a conjugate base of a (S)-NADPHX.


The molecule <smiles>COCc1ccc(o1)[N+]([O-])=O</smiles> <smiles>COCc1ccc(o1)[N+]([O-])=O</smiles> is 5-Nitro-2-furfuryl methyl ether. It is also related to or classified as furans , C-nitro compound .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[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](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A hexasaccharide consisting of five beta-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as glucohexaose .


The molecule <smiles>CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is the (S)-enantiomer of 15-HPETE. It has the role of mouse metabolite . Its functional parent is icosa-5,8,11,13-tetraenoic acid . It is a conjugate acid of 15(S)-HPETE(1-) . It is also related to or classified as 15-HPETE  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[H]</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[H]</smiles> is A quercetin O-glycoside in which the hydroxy hydrogen at position 3 of quercetin has been replaced by a gentiobiosyl group. It has the role of Brassica napus metabolite . Its functional parent is gentiobiose . It is a conjugate acid of quercetin 3-beta-gentiobioside(2-) . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as disaccharide derivative , quercetin O-glycoside .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(CC1=CC=CC=C1)N</smiles> is a primary amine. It has a role as a dopaminergic agent, an adrenergic agent, a sympathomimetic agent, an appetite depressant, a central nervous system stimulant and a central nervous system drug. It is a conjugate base of a phentermine(1+).


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)CC3=CC=C(C=C3)C4=CC=CC=N4</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)CC3=CC=C(C=C3)C4=CC=CC=N4</smiles> is 1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC=CC=C1N=C=O</smiles> is an isocyanate comprising a benzene core with isocyanato- and methyl substituents ortho to each other. It has a role as a hapten. It is a member of isocyanates and a member of toluenes.


The molecule <smiles>O=C(N[C@H]([C@H](O)[C@H](O)CCCCCCCCCCCCCC)CO)[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(N[C@H]([C@H](O)[C@H](O)CCCCCCCCCCCCCC)CO)[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC</smiles> is (2S, 3S, 4R)-2-[(2'R)-2'-hydroxypentacosanoylamino]-1, 3, 4-octadecanetriol. It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>[O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12</smiles> <smiles>[O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12</smiles> is dicarboxylate anion of dichlorochromopyrrolic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)(O)OC[C@H](SC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)(O)OC[C@H](SC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCC</smiles> is an sn-monothiophosphatidylcholine in which the acyl substituents at O-1 and S-2 are hexadecyl and arachidinoyl respectively. It is also related to or classified as sn-monothiophosphatidylcholine .


The molecule <smiles>C1=CC=C(C=C1)SC2=CC=C(C=C2)CO[C@@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl</smiles> is a 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole that is the (R)-enantiomer of fenticonazole. It is a conjugate base of a (R)-fenticonazole(1+). It is an enantiomer of a (S)-fenticonazole.


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC(O)=O)OO</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC(O)=O)OO</smiles> is the (R)-enantiomer of 8-HPETE. Its functional parent is icosa-5,9,11,14-tetraenoic acid . It is a conjugate acid of 8(R)-HPETE(1-) . It is also related to or classified as HPETE .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</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 (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA, a (R)-3-hydroxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA(4-).


The molecule <smiles>CCCCC=C</smiles> <smiles>CCCCC=C</smiles> is an alkene that is hexane carrying a double bond at position 1. It is also related to or classified as alkene  .


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


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-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-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CN(CCO1)Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12</smiles> <smiles>C1CN(CCO1)Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12</smiles> is DND-167 dye. It has the role of fluorochrome . It is also related to or classified as morpholines .


The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]7[C@H](OC(=O)[C@@H]([C@H]7O)O)CO</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]7[C@H](OC(=O)[C@@H]([C@H]7O)O)CO</smiles> is D-maltoheptaono-1,5-lactone. Its functional parent is D-glucono-1,5-lactone . It is also related to or classified as heptasaccharide .


The molecule <smiles>S(C(C(O)CCCCC)CC=O)CC(N)C(=O)NCC(O)=O</smiles> <smiles>S(C(C(O)CCCCC)CC=O)CC(N)C(=O)NCC(O)=O</smiles> is A dipeptide that is cysteinylglycine in which the thiol hydrogen has been replaced by a 4-hydroxy-1-oxononan-3-yl group. It has the role of Brassica napus metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as dipeptide  . It is also related to or classified as hydroxyaldehyde  . It is also related to or classified as aliphatic sulfide .


The molecule <smiles>C([C@H]1[C@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O</smiles> is an L-talopyranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is an enantiomer of a beta-D-talopyranose.


The molecule <smiles>c1cc(ccn1)-c1ccncc1</smiles> <smiles>c1cc(ccn1)-c1ccncc1</smiles> is A  bipyridine in which the two pyridine moieties are linked by a bond between positions C-4 and C-4'. It is also related to or classified as bipyridine  .


The molecule <smiles>O=C1C(OC)=CC(=O)C(=C1CCCCCCC/C=C\CCC/C=C/C(=O)O)O</smiles> <smiles>O=C1C(OC)=CC(=O)C(=C1CCCCCCC/C=C\CCC/C=C/C(=O)O)O</smiles> is Phlebiachrysoic acid A. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>O1C(C(O)C(O)C(OC(=O)C2=CC=C(O)C=C2)C1OC3=CC=4OC=C(C(=O)C4C=C3)C5=CC=C(OC)C=C5)CO</smiles> <smiles>O1C(C(O)C(O)C(OC(=O)C2=CC=C(O)C=C2)C1OC3=CC=4OC=C(C(=O)C4C=C3)C5=CC=C(OC)C=C5)CO</smiles> is Formononetin 7-(2-p-hydroxybenzoylglucoside). It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>N([N+]([O-])=O)(CC(C)O)CC(C)O</smiles> <smiles>N([N+]([O-])=O)(CC(C)O)CC(C)O</smiles> is A nitramine that is N,N-bis(2-hydroxypropyl)nitrosamine in which the nitroso group has undergone formal oxidation to the corresponding nitro group. A potent pancreatic carcinogen. It has the role of carcinogenic agent . Its functional parent is N,N-bis(2-hydroxypropyl)nitrosamine . It is also related to or classified as diol  . It is also related to or classified as nitramine  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>C1=CC=C(C=C1)CC(=O)O</smiles> is a monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group. It has a role as a toxin, a human metabolite, an Escherichia coli metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite, an EC 6.4.1.1 (pyruvate carboxylase) inhibitor, an Aspergillus metabolite, a plant growth retardant, an allergen and an auxin. It is a monocarboxylic acid, a member of benzenes and a member of phenylacetic acids. It derives from an acetic acid. It is a conjugate acid of a phenylacetate.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]</smiles> is a phosphatidylethanolamine 34:1 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>[O-]C(=O)[C@H](CCCNC(=O)c1ccccc1)NC(=O)c1ccccc1</smiles> <smiles>[O-]C(=O)[C@H](CCCNC(=O)c1ccccc1)NC(=O)c1ccccc1</smiles> is the conjugate base of N(2),N(5)-dibenzoyl-L-ornithine; major species at pH 7.3. Its functional parent is L-ornithinate . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>Oc1cccc2[nH]ccc12</smiles> <smiles>Oc1cccc2[nH]ccc12</smiles> is A member of the class of  hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 4. It is also related to or classified as phenols  . It is also related to or classified as hydroxyindoles .


The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]6[C@H](OC(=O)[C@@H]([C@H]6O)O)CO</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]6[C@H](OC(=O)[C@@H]([C@H]6O)O)CO</smiles> is D-maltohexaono-1,5-lactone. Its functional parent is D-glucono-1,5-lactone . It is also related to or classified as hexasaccharide .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,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]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CS(O)(=O)=O.CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12</smiles> <smiles>CS(O)(=O)=O.CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12</smiles> is A methanesulfonate salt resulting from the reaction of equimolar amounts of hycanthone and methanesulfonic acid. It was formerly used as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel. It has the role of alkylating agent . It has the role of mutagen . It has the role of schistosomicide drug . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCN)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCN)O)O)O)O</smiles> is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide consisting of two beta-D-glucosyl residues, an alpha-D-glucosyl residue and (at the reducing end) an alpha-D-galactosyl residue, all linked sequentially (1->4). It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>C1CCC(CC1)C(=O)N2CC3(C2)[C@@H]([C@@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1CCC(CC1)C(=O)N2CC3(C2)[C@@H]([C@@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is cyclohexyl-[(2R,3R)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CN=CC=C1C2=CNC(=O)C(=C2)N</smiles> <smiles>C1=CN=CC=C1C2=CNC(=O)C(=C2)N</smiles> is A 3,4'-bipyridine substituted at positions 5 and 6 by an amino group and a keto function respectively. A pyridine phosphodiesterase 3 inhibitor, it is a drug that may improve the prognosis in patients with congestive heart failure. It has the role of cardiovascular drug . It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor . It is also related to or classified as bipyridines .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10R)-12-[(2R)-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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O)[C@@H](CO)O)(C(=O)O)O[C@@H]3C[C@@](O[C@@H]([C@@H]3O)[C@@H](CO)O)(C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is an amino pentasaccharide antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has a role as an antigen.


The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C4[C@@H](OC5OC(C(O)(C(O)C)C(C5)O)C)[C@@]6(O[C@]7(C(C4=C3O)C6)NC8=NCCC8=C7)C</smiles> <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C4[C@@H](OC5OC(C(O)(C(O)C)C(C5)O)C)[C@@]6(O[C@]7(C(C4=C3O)C6)NC8=NCCC8=C7)C</smiles> is Isoquinocycline A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A thromboxane which is produced by activated platelets and has prothrombotic properties: it stimulates activation of new platelets as well as increases platelet aggregation. It has the role of mouse metabolite . It is a conjugate acid of thromboxane A2(1-) .  It is also related to or classified as thromboxanes A  . It is also related to or classified as epoxy monocarboxylic acid .


The molecule <smiles>C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO</smiles> is a tetracyclic diterpenoid that is 1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one substituted at positions 5, 5a and 6 by hydroxy groups, positions 1, 1, 7 and 9 by methyl groups, position 4 by a hydroxymethyl group and position 1 by an oxo group (the 1aR,2S,5R,5aR,6S,8aS,9R,10aR diastereomer). It is a tetracyclic diterpenoid and a cyclic terpene ketone.


The molecule <smiles>CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion obtained by deprotonation of the carboxy group of 9(S)-HODE; major species at pH 7.3. It is also related to or classified as HODE(1-) , polyunsaturated fatty acid anion , octadecanoid anion , hydroxy fatty acid anion .


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@H](O)[C@@H](O)C=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@H](O)[C@@H](O)C=O</smiles> is A xylose phosphate that is D-xylose carrying a phosphate group at position 5. It has the role of bacterial metabolite . Its functional parent is aldehydo-D-xylose . It is also related to or classified as xylose phosphate .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)O[C@@H]([C@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)O[C@@H]([C@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of two beta-D-glucopyranosyl groups and a beta-D-galactopyranosyl groupjoined in sequence by (1->3) and (1->4) glycosidic bonds. It is also related to or classified as trisaccharide .


The molecule <smiles>CC[C@](C(=O)C)(C(=O)O)O</smiles> is a 3-oxo monocarboxylic acid that is butanoic acid in which the hydrogens at position 2 are replaced by an acetyl and a hydroxy group (the S enantiomer). It is a 3-oxo monocarboxylic acid, a hydroxy monocarboxylic acid and a tertiary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (S)-2-acetyl-2-hydroxybutanoate.


The molecule <smiles>[Br-].CCCCCCCCCC[N+](C)(C)C</smiles> <smiles>[Br-].CCCCCCCCCC[N+](C)(C)C</smiles> is A quarternary ammonium salt whose basic unit comprises a decyltrimethylammonium cation and a bromide anion. It has the role of surfactant . It is also related to or classified as bromide salt , quaternary ammonium salt .


The molecule <smiles>C[C@@]12C[C@H](O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2</smiles> <smiles>C[C@@]12C[C@H](O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2</smiles> is 5-Androstene-3beta,16alpha-diol. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]5[C@H](OC(=O)[C@@H]([C@H]5O)O)CO</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]5[C@H](OC(=O)[C@@H]([C@H]5O)O)CO</smiles> is D-maltopentaono-1,5-lactone. Its functional parent is D-glucono-1,5-lactone . It is also related to or classified as pentasaccharide .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3C(C=CC2)=CC=CC3)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3C(C=CC2)=CC=CC3)CO</smiles> is A beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 1-naphthyl group. It has the role of Brassica napus metabolite . It has the role of algal metabolite . Its functional parent is 1-naphthol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as naphthalenes .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is (3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-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>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCO[C@@H]4O[C@@H](C)[C@@H](C[C@H]4O)O)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCO[C@@H]4O[C@@H](C)[C@@H](C[C@H]4O)O)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#9-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>S1[C@@]23N(C(=O)[C@@]45S[C@@H]6CC([C@@H]([C@H](N4C2=O)[C@H]6O)C5)=O)[C@@H]7[C@H]([C@H]1CC(=O)[C@@H]7C3)O</smiles> <smiles>S1[C@@]23N(C(=O)[C@@]45S[C@@H]6CC([C@@H]([C@H](N4C2=O)[C@H]6O)C5)=O)[C@@H]7[C@H]([C@H]1CC(=O)[C@@H]7C3)O</smiles> is Epicoccin D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(=O)OC3=CC=C(C=C3)C(=O)N[C@H](CCCN=C(N)N)C(=O)O</smiles> is a D-arginine derivative, a N-acyl-D-amino acid, a heteroarenecarboxylate ester, a member of indoles and a member of guanidines. It has a role as a metabolite.


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> is A flavan-3,3',4',5,5',7-hexol having (2R,3R)-configuration. It has the role of antioxidant . It has the role of plant metabolite . It has the role of food component . It is also related to or classified as catechin  . It is also related to or classified as flavan-3,3',4',5,5',7-hexol  .


The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)C</smiles> is an L-valine derivative in which one of the amino hydrogens of L-valine has been replaced by an acetyl group. It is a N-acetyl-L-amino acid and a L-valine derivative. It is a conjugate acid of a N-acetyl-L-valinate.


The molecule <smiles>O=C(\C=C\c1ccccc1)N1CCCC(=C1)[C@@H]1CCCCN1</smiles> <smiles>O=C(\C=C\c1ccccc1)N1CCCC(=C1)[C@@H]1CCCCN1</smiles> is Adenocarpine. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@@](CCCC(OC(=O)C)C(C/C=C/C3=CC=CC=C3)C)(O[C@H]1C(=O)OC)[C@H]([C@@H]2OC(=O)CCCCCC/C=C/C4=CC=CC=C4)O)C(=O)O</smiles> <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@@](CCCC(OC(=O)C)C(C/C=C/C3=CC=CC=C3)C)(O[C@H]1C(=O)OC)[C@H]([C@@H]2OC(=O)CCCCCC/C=C/C4=CC=CC=C4)O)C(=O)O</smiles> is F-10863B. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[C@@]12([C@](CC[C@@H]([C@]13OC=4[C@](C3)(C(=C(C(C4C)=O)C(=O)OC)C)C)C)([H])C(C(CC2)=O)(C)C)C</smiles> <smiles>[C@@]12([C@](CC[C@@H]([C@]13OC=4[C@](C3)(C(=C(C(C4C)=O)C(=O)OC)C)C)C)([H])C(C(CC2)=O)(C)C)C</smiles> is chermesin D methyl ester. It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotetracyclic compound , cyclic ketone , meroterpenoid .


The molecule <smiles>C1=CC2=C(C=C(C=C2)S(=O)(=O)NC3=C(C=C(C=C3)Cl)Cl)C(=O)C1NC(=O)CNC4=C(C=C(C=C4)Cl)Cl</smiles> is a naphthalen-1-one having an N-2,4-dichlorophenylglycinamido group at the 2-position and a [(2,4-dichlorophenyl)amino]sulfonyl group at the 7-position. It is a sulfonamide, a naphthalenone and a dichlorobenzene.


The molecule <smiles>CCCCC\C=C/C[C@@H]1O[C@@H]1\C=C\C(O)C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@@H]1O[C@@H]1\C=C\C(O)C\C=C/CCCC(O)=O</smiles> is A C20 trienoic hydroxy fatty acid consisting of 8-hydroxyicosa-5,9,14-trienoic acid having an epoxy group at the 11,12-position. Its functional parent is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid . It is a conjugate acid of (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , epoxy fatty acid , trienoic fatty acid .


The molecule <smiles>[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)N=O</smiles> <smiles>[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)N=O</smiles> is 1,3-dinitro-5-nitroso-1,3,5-triazinane. It is also related to or classified as nitrosamine  . It is also related to or classified as 1,3,5-triazinanes , N-nitro compound .


The molecule <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2oc1=O</smiles> <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2oc1=O</smiles> is A hydroxycoumarin that is novobiocin lacking the 3-O-carbamoyl and 4-O-methyl groups from the hexose ring. It has the role of metabolite . It is a conjugate acid of desmethyldescarbamoylnovobiocin(1-) .  It is also related to or classified as hexoside  . It is also related to or classified as benzamides , hydroxycoumarin , monosaccharide derivative .


The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]4[C@H](OC(=O)[C@@H]([C@H]4O)O)CO</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]4[C@H](OC(=O)[C@@H]([C@H]4O)O)CO</smiles> is D-maltotetraono-1,5-lactone. Its functional parent is D-glucono-1,5-lactone . It is also related to or classified as tetrasaccharide  .


The molecule <smiles>[C@@H](OC(CCCCCCCCCCCCCCC)=O)(COC(CCCCCCCCCCCCCCC)=O)COP(=O)(OC[C@H](COP(=O)(O)O)O)O</smiles> <smiles>[C@@H](OC(CCCCCCCCCCCCCCC)=O)(COC(CCCCCCCCCCCCCCC)=O)COP(=O)(OC[C@H](COP(=O)(O)O)O)O</smiles> is A 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which both phosphatidyl acyl groups are specified as hexadecanoyl (palmitoyl). It has the role of Brassica napus metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as 1-(3-sn-phosphatidyl)-sn-glycerol 3-phosphate  .


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)CC3CCCCC3</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)CC3CCCCC3</smiles> is N-[(4S,7S,8R)-5-(cyclohexylmethyl)-8-methoxy-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>CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 42:4 in which the acyl groups specified at positions 1 and 2 are (6Z,9Z,12Z)-octadecatrienoyl and (15Z)-tetracosenoyl respectively. It derives from a gamma-linolenic acid and a (15Z)-tetracosenoic acid.


The molecule <smiles>BrCC#CCCCCCCCC#CC#CCCCC(=O)OC</smiles> <smiles>BrCC#CCCCCCCCC#CC#CCCCC(=O)OC</smiles> is methyl 18-bromooctadeca-5,7,16-triynoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C12=NC=C(N=C2C(NC(=N1)N)=O)C(=O)[O-]</smiles> <smiles>C12=NC=C(N=C2C(NC(=N1)N)=O)C(=O)[O-]</smiles> is the conjugate base of 2-amino-4-oxo-6-pteridinecarboxylic acid obtained by deprotonation of the carboxy group; major species pH 7.3. It is also related to or classified as pteroic acids .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCO[C@@H]4O[C@@H](C)[C@@H](C[C@H]4O)O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCO[C@@H]4O[C@@H](C)[C@@H](C[C@H]4O)O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#9. Its functional parent is oscr#9 . It is a conjugate acid of oscr#9-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C[N+]1(CCCCC1)CC2=CC=C(C=C2)C(=O)NCCO</smiles> is benzamide substituted on nitrogen by a 2-hydroxyethyl group and at the 4-position by an (N-methylpiperidinio)methyl group. It has a role as a hapten. It is a monocarboxylic acid amide, a piperidinium ion and a member of benzamides.


The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisolone carrying a hydroxy group at the 6alpha position. It is a metabolite of prednisolone found in human urine. It has the role of human urinary metabolite . Its functional parent is prednisolone . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .    It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as C21-steroid  . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 6alpha-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>CCCCC\C=C/C[C@@H](O)C(O)\C=C\C(O)C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@@H](O)C(O)\C=C\C(O)C\C=C/CCCC(O)=O</smiles> is A hydroxy monocarboxylic acid consisting of icosa-5,9,14-trienoic acid having three hydroxy groups placed at the 8-, 11- and 12-positions. Its functional parent is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid . It is a conjugate acid of (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O)CO</smiles> is a 3-hydroxymethylcephalosporin having a (5-amino-5-carboxypentanoyl)amino group at the 7-position. It is a conjugate acid of a deacetylcephalosporin C(1-).


The molecule <smiles>OCC(C(O)=O)c1ccccc1</smiles> <smiles>OCC(C(O)=O)c1ccccc1</smiles> is A 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group. It has the role of human xenobiotic metabolite . Its functional parent is propionic acid . Its functional parent is hydratropic acid . It is a conjugate acid of tropate . It is also related to or classified as 3-hydroxy monocarboxylic acid .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3OC(CC3C=C4C2OC(=O)C=C4)C(C)=C)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3OC(CC3C=C4C2OC(=O)C=C4)C(C)=C)CO</smiles> is (R)-Apiumetin glucoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[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)NC(=O)NC(C)C)[C@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10S)-12-[(2R)-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]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]3[C@H](OC(=O)[C@@H]([C@H]3O)O)CO</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]3[C@H](OC(=O)[C@@H]([C@H]3O)O)CO</smiles> is D-maltotriono-1,5-lactone. Its functional parent is D-glucono-1,5-lactone . It is also related to or classified as trisaccharide .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=C(O)C=C2)C(O)=O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=C(O)C=C2)C(O)=O)CO</smiles> is A monohydroxybenzoic acid that is 2,5-dihydroxybenzoic acid in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucosyl residue. It has the role of Brassica napus metabolite . Its functional parent is 2,5-dihydroxybenzoic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monohydroxybenzoic 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(=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-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCc1nc2CCCCC(=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1</smiles> <smiles>CCCc1nc2CCCCC(=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1</smiles> is pratosartan. It has the role of antihypertensive agent . It is also related to or classified as biphenylyltetrazole .


The molecule <smiles>O=C1NC=2C(=O)C(=C(OC)C(C2)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](CCC=C1C)OC)O)C)C)C</smiles> <smiles>O=C1NC=2C(=O)C(=C(OC)C(C2)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](CCC=C1C)OC)O)C)C)C</smiles> is 4,5-dihydro-7-O-descarbamoyl-7-hydroxygeldanamycin. It is also related to or classified as enol ether  . It is also related to or classified as enone  .


The molecule <smiles>CC1([C@@H]2C[C@H]1C(=O)C[C@@H]2CO)C</smiles> is a cyclic monoterpene ketone that is bicyclo[3.1.1]heptan-2-one which is substituted at positions 4, 6, and 6 by hydroxymethyl, methyl, and methyl groups (the 1R,4S,5R stereoisomer). It has been found in Japanese Paeoniae Radix, which has been used in various Chinese medicinal preparations as an anodyne, sedative, antispasmodic, and astringent. It has a role as a plant metabolite. It is a carbobicyclic compound, a monoterpenoid, a primary alcohol and a cyclic monoterpene ketone.


The molecule <smiles>C(CCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)O</smiles> <smiles>C(CCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)O</smiles> is A hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#9. The conjugate base of oscr#9 and the major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


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]2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)N)O)O)O</smiles> is alpha-D-GalpN-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp in which the configuration of the anomeric carbon of the galactose residue at the reducing end is beta.


The molecule <smiles>C=1C(=CC2=C(C1)C=C(C=C2)O)Br</smiles> <smiles>C=1C(=CC2=C(C1)C=C(C=C2)O)Br</smiles> is A member of the class of naphthols that is 2-naphthol carrying an additional bromo substituent at position 6. Its functional parent is 2-naphthol .  It is also related to or classified as organobromine compound  . It is also related to or classified as naphthols .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[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)NC(=O)NC(C)C)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,10S)-12-[(2R)-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]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid with the amino group of 5-amino-2,4-di-tert-butylphenol. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a quinolone, a member of phenols, an aromatic amide and a monocarboxylic acid amide.


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)C(O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[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](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)C(O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltoheptaose heptasaccharide consisting of six alpha-D-glucose residues and a D-glucose residue joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as maltoheptaose heptasaccharide .


The molecule <smiles>CC(C)(C=C)c1c(O)cc(O)c2c1oc(-c1ccccc1)c(O)c2=O</smiles> <smiles>CC(C)(C=C)c1c(O)cc(O)c2c1oc(-c1ccccc1)c(O)c2=O</smiles> is A trihydroxyflavone that is galangin substituted by a 1,1-dimethylallyl moiety at position 8. It is isolated from the buds of Platanus acerifolia. Its functional parent is galangin .  It is also related to or classified as flavonols  . It is also related to or classified as trihydroxyflavone .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino heptasaccharide consisting of alpha-D-mannose,  beta-D-mannose and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) two further alpha-D-mannose residues and to the beta-D-mannose residue of which is (1->3)-linked also an alpha-D-mannose residue. It has the role of epitope . It is also related to or classified as alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-2-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>S(C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=NO)CCCCCSC</smiles> <smiles>S(C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=NO)CCCCCSC</smiles> is an S-substituted glutathione in which the thiol hydrogen of glutathoine has been replaced by a 6-methylthiohexylhydroximoyl group. It has the role of Brassica napus metabolite . It is also related to or classified as N-hydroxyimidothioate  . It is also related to or classified as S-substituted glutathione  .


The molecule <smiles>CCCNC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> <smiles>CCCNC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6S,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3C(=O)O</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3C(=O)O</smiles> is 2-[[(5R,6S,9R)-14-acetamido-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1</smiles> <smiles>CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1</smiles> is A  tertiary amino compound that is the 4-bromobenzhydryl ether of 2-(dimethylamino)ethanol. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. It has the role of antimicrobial agent . It has the role of H1-receptor antagonist . It has the role of muscarinic antagonist . It is also related to or classified as organobromine compound  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>O=C(NCCCC(=O)OC)C1=CC(O)=C(O)C=C1</smiles> <smiles>O=C(NCCCC(=O)OC)C1=CC(O)=C(O)C=C1</smiles> is methyl 4-(3,4-dihydroxybenzamido)butanoate. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose and a N-acetyl-D-glucosamine.


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


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#7-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CO[C@@H]1CO[C@H]([C@@H]([C@H]1OC)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6</smiles> is a member of the class of cleistanthins that is the 4-O-3,4-di-O-methyl-beta-D-xylopyranoside of 1,3-dihydronaphtho[2,3-c]furan-4-ol which is substituted by an oxo group at position 1, methoxy groups at positions 6 and 7, and a 1,3-benzodioxol-5-yl group at position 9. It is one of the toxic principles in Cleistanthus collinus. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a diuretic. It is a xylose derivative and a member of cleistanthins.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)/C=C/C=3C=C(OC)C=C(O)C3)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)/C=C/C=3C=C(OC)C=C(O)C3)CO</smiles> is Pinostilbenoside. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>C(CCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCO</smiles> is an omega-hydroxy fatty acid that is octacosanoic acid substituted by a hydroxy group at position 28. It derives from an octacosanoic acid.


The molecule <smiles>NNC(O)=O</smiles> <smiles>NNC(O)=O</smiles> is carbazic acid. It is also related to or classified as monocarboxylic acid , one-carbon compound .


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)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(OC3C(=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(OC5C(=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(OC7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)CO)O)O)CO)OS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)CO)C(=O)O</smiles> is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)/C=C\C3=CC(O)=CC(O)=C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)/C=C\C3=CC(O)=CC(O)=C3)CO</smiles> is Piceatannol 4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[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](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltohexaose hexasaccharide consisting of five alpha-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as maltohexaose hexasaccharide .


The molecule <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C[C@H](C1)O)[H])(CC[C@@]4([C@@H](CCC=C5CC5)C)[H])[H])C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C[C@H](C1)O)[H])(CC[C@@]4([C@@H](CCC=C5CC5)C)[H])[H])C)C</smiles> is A cholestanoid that zymosterol in which the two methyl groups at positions 26 and 27 have been replaced by a  cyclopropane ring. It has the role of Brassica napus metabolite . It has the role of sterol methyltransferase inhibitor . Its functional parent is zymosterol . It is also related to or classified as 3beta-sterol  . It is also related to or classified as cholestanoid , cyclopropanes .


The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisone in which a double bond is introduced at position 6. It is a metabolite of prednisone found in human urine. It has the role of human urinary metabolite . Its functional parent is prednisone . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .     It is also related to or classified as 11-oxo steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>CC1=C(C(=C(C(=C1C(=O)O)O)C)[O-])C</smiles> is a dihydroxybenzoate that is the conjugate base of 3,5-dimethylorsellinic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3,5-dimethylorsellinic acid.


The molecule <smiles>O=C1OC(CC(=O)OC(CC(=O)OC(CC(=O)OC(CC=2C(C(OC(CC=3C1=C(O)C=C(O)C3)C)=O)=C(O)C=C(O)C2)C)C)C)C</smiles> <smiles>O=C1OC(CC(=O)OC(CC(=O)OC(CC(=O)OC(CC=2C(C(OC(CC=3C1=C(O)C=C(O)C3)C)=O)=C(O)C=C(O)C2)C)C)C)C</smiles> is Obuticin. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#7. Its functional parent is oscr#7 . It is a conjugate acid of oscr#7-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>[H]C(=O)Cc1ccc(O)cc1</smiles> <smiles>[H]C(=O)Cc1ccc(O)cc1</smiles> is (4-hydroxyphenyl)acetaldehyde. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite .  It is also related to or classified as alpha-CH2-containing aldehyde  . It is also related to or classified as phenylacetaldehydes .


The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H]([C@@H](CO)O)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC/C=C\\CC(/C=C/C=C\\C/C=C\\CCCC(=O)O)O)CCO</smiles> is a DiHETE that is 12-HETE carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a dihydroxyicosatetraenoic acid and an omega-hydroxy fatty acid. It derives from a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a 12,20-DiHETE(1-).


The molecule <smiles>Oc1ccc2CCCCc2c1</smiles> <smiles>Oc1ccc2CCCCc2c1</smiles> is A member of the class tetralins that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a hydroxy group. It is also related to or classified as tetralins .


The molecule <smiles>[H]C(=O)C(C)=C(O)C([H])=C(O)C([O-])=O</smiles> <smiles>[H]C(=O)C(C)=C(O)C([H])=C(O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[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](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltotetraose tetrasaccharide consisting of three alpha-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as maltotetraose tetrasaccharide .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@H](C)CO</smiles> is 3-fluoro-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (5S,6S,9R)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)OC)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonic acid monomethyl ester. It is an acyl-CoA and a methyl ester. It derives from a malonic acid. It is a conjugate acid of a malonyl-CoA methyl ester(4-).


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside.


The molecule <smiles>O=C(O[C@@H](C[C@@H](O)CC(=O)O)CCCCC)C[C@H](OC(=O)C)C[C@H](OC(=O)C[C@H](O)C[C@H](OC(=O)C[C@H](O)C[C@H](O)CCCCC)CCCCC)CCCCC</smiles> <smiles>O=C(O[C@@H](C[C@@H](O)CC(=O)O)CCCCC)C[C@H](OC(=O)C)C[C@H](OC(=O)C[C@H](O)C[C@H](OC(=O)C[C@H](O)C[C@H](O)CCCCC)CCCCC)CCCCC</smiles> is Halymecin A. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=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=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(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]urea. 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](O1)C)O)O)OCCCC\C=C\C(=O)[O-]</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCC\C=C\C(=O)[O-]</smiles> is A hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#7. The conjugate base of oscr#7 and the major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>CC(CCC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O)O</smiles> is a leukotriene that is leukotriene B4 carrying an additional hydroxy substituent at position 19. It has a role as a mouse metabolite and a rat metabolite. It is a leukotriene, a long-chain fatty acid, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 19-hydroxyleukotriene B4(1-).


The molecule <smiles>CCCCCCCCCc1ccc(O)cc1</smiles> <smiles>CCCCCCCCCc1ccc(O)cc1</smiles> is A member of the class of phenols that is phenol which is para-substituted with a nonyl group. It has the role of environmental contaminant . It is also related to or classified as phenols  .


The molecule <smiles>S1C2=C(C(=C3[C@H](CCC(C3=C2)=O)C)C)C(=C1)CO</smiles> <smiles>S1C2=C(C(=C3[C@H](CCC(C3=C2)=O)C)C)C(=C1)CO</smiles> is Leptosphin A. It is also related to or classified as organic heterotricyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=C(C(O)=C2)C(O)=O)/C=C/C3=CC=CC=C3)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=C(C(O)=C2)C(O)=O)/C=C/C3=CC=CC=C3)CO</smiles> is Gaylussacin. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>C1[C@H](C([C@@H](CC1(C(=O)[O-])O)O)O)O</smiles> is a quinate that is the conjugate base of (-)-quinic acid. It has a role as a plant metabolite. It is a conjugate base of a (-)-quinic acid.


The molecule <smiles>O.O.O.[Na+].[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1</smiles> <smiles>O.O.O.[Na+].[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1</smiles> is the sesquihydrate of the sodium salt of bromfenac. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It is also related to or classified as hydrate .


The molecule <smiles>O(C(C)(C)C)C(=O)N(CCCN)C</smiles> <smiles>O(C(C)(C)C)C(=O)N(CCCN)C</smiles> is N-(3-Aminopropyl)-N-methylcarbamic acid tert-butyl ester. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCC\C=C/C=C/[C@H](O)CCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C=C/[C@H](O)CCCCCCCC(O)=O</smiles> is A 9-HODE in which the 9-hydroxy group has R-stereochemistry. It is a conjugate acid of 9(R)-HODE(1-) . It is also related to or classified as 9-HODE  .


The molecule <smiles>[C@H]1([C@H](O[C@@H](O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO</smiles> <smiles>[C@H]1([C@H](O[C@@H](O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO</smiles> is D-cellohexaono-1,5-lactone. Its functional parent is D-glucono-1,5-lactone . It is also related to or classified as hexasaccharide .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC([C@]2(C[C@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H]([C@H](C[C@@H](C(C)C)C)OS(O)(=O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC([C@]2(C[C@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H]([C@H](C[C@@H](C(C)C)C)OS(O)(=O)=O)C)[H])[H])C)[H])C</smiles> is A brassinosteroid that is 24-epi-cathasterone on which the hydroxy hydrogen at position 22 has been replaced by a sulfo group. It has the role of Brassica napus metabolite .   It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as steroid sulfate , brassinosteroid , 6-oxo steroid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCC</smiles> is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine; major species at pH 7.3. It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoserine.


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)CNC</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)CNC</smiles> is (3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>CCCCCCCCC/C=C/C=O</smiles> is a trans-2,3-unsaturated fatty aldehyde that is (E)-dodec-2-ene in which the allylic methyl group has been oxidised to the corresponding aldehyde. It has a role as an anthelminthic drug, a plant metabolite and an antibacterial agent. It is a trans-2,3-unsaturated fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a trans-2-dodecene.


The molecule <smiles>O=C(OCCC1=CC=C(O)C=C1)CCC(=O)OC</smiles> <smiles>O=C(OCCC1=CC=C(O)C=C1)CCC(=O)OC</smiles> is 4-Hydroxyphenethyl methyl succinate. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCC\C=C\C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCC\C=C\C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#3-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC(O)=O)OO</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC(O)=O)OO</smiles> is an icosatetraenoic acid in which the double bonds are located at the 6-7, 8-9, 11-12, and 14-15 positions and have E, Z, Z, and Z geometry, respectively, and in which the pro-S hydrogen is substituted by a hydroperoxy group. It has the role of mouse metabolite . Its functional parent is icosa-6,8,11,14-tetraenoic acid . It is a conjugate acid of 5(S)-HPETE(1-) . It is also related to or classified as 5-HPETE  .


The molecule <smiles>CC(=O)N[C@@H](CO)[C@H]([C@H]([C@@H](CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O</smiles> is a glycosyl alditol derivative consisting of beta-D-galactopyranose and N-acetyl-D-galactosaminitol joined in sequence by a (1->3) glycosidic bond. It is a glycosyl alditol derivative and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-D-galactosaminitol.


The molecule <smiles>[C@@]123C=4C=C(C=CC4C[C@H]([C@@]1([H])CCCC2)N(CC3)C)C.P(=O)(O)(O)O</smiles> <smiles>[C@@]123C=4C=C(C=CC4C[C@H]([C@@]1([H])CCCC2)N(CC3)C)C.P(=O)(O)(O)O</smiles> is dimemorfan phosphate. It is also related to or classified as isoquinoline alkaloid , alkaloid phosphate , organoammonium phosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is a phosphatidylcholine 36:0 in which the acyl groups specified at positions 1 and 2 are docosanoyl and tetradecanoyl respectively. It is a phosphatidylcholine 36:0 and a tetradecanoate ester. It derives from a docosanoic acid.


The molecule <smiles>Oc1ccc2OC(CC(=O)c2c1)c1ccccc1</smiles> <smiles>Oc1ccc2OC(CC(=O)c2c1)c1ccccc1</smiles> is A monohydroxyflavanone that is flavanone substituted by a hydroxy group at position 6. It has the role of fungal xenobiotic metabolite . It is also related to or classified as monohydroxyflavanone .


The molecule <smiles>O1C2=C3C(CCC3=C(C1=O)C)(C4=C(C2=O)C(O)=C(C(O)=C4O)C(COC(=O)C)C)C</smiles> <smiles>O1C2=C3C(CCC3=C(C1=O)C)(C4=C(C2=O)C(O)=C(C(O)=C4O)C(COC(=O)C)C)C</smiles> is Edulone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C=C\C(CCCCC)OO)O[C@@H](COP(OCC[NH3+])(=O)[O-])COC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C=C\C(CCCCC)OO)O[C@@H](COP(OCC[NH3+])(=O)[O-])COC(=O)CCCCCCCCCCCCCCCCC</smiles> is 1-stearoyl-2-(15-hydroperoxyarachidonoyl)-sn-glycero-3-phosphoethanolamine zwitterion. Its functional parent is 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2O)CC)C)OCCOC)S(C)(=O)=O</smiles> <smiles>C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2O)CC)C)OCCOC)S(C)(=O)=O</smiles> is A benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and a hydroxy group at positions 1, 4 and 5, respectively. It is the active metabolite of the proherbicide, tolpyralate. It has the role of herbicide . It has the role of metabolite .  It is also related to or classified as aromatic alcohol  .  It is also related to or classified as sulfone  . It is also related to or classified as benzoylpyrazole  . It is also related to or classified as toluenes , aromatic ether , pyrazole pesticide , aromatic ketone .


The molecule <smiles>[C@H]1([C@H](O[C@@H](O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO</smiles> <smiles>[C@H]1([C@H](O[C@@H](O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO</smiles> is D-cellopentaono-1,5-lactone. Its functional parent is D-glucono-1,5-lactone . It is also related to or classified as pentasaccharide .


The molecule <smiles>C(CCCCCCC[C@H]([C@H](CCCCCCCC)O)O)(=O)O</smiles> <smiles>C(CCCCCCC[C@H]([C@H](CCCCCCCC)O)O)(=O)O</smiles> is A dihydroxy monocarboxylic acid that is octadecanoic acid in which the two hydroxy groups are located at positions 9R and 10S. It has the role of Brassica napus metabolite . Its functional parent is octadecanoic acid . It is also related to or classified as hydroxyoctadecanoic acid , dihydroxy monocarboxylic acid .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3S,9R,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-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-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCC/C=C/C=O</smiles> is a hexadecenal containing a double bond at position 2 (the trans-stereoisomer). It is a trans-2,3-unsaturated fatty aldehyde, a n-alk-2-enal and a hexadecenal.


The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(COC4OC(C(O)C(C4)(N)C)C)C=C2C(=O)C=5C1=C(O)C(=CC5)[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O)[C@H](C7)O)C)[C@H](C6)N(C)C)C)=O)C8(OC8C)C</smiles> <smiles>O=C1C2=C3OC(=CC(C3=C(COC4OC(C(O)C(C4)(N)C)C)C=C2C(=O)C=5C1=C(O)C(=CC5)[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O)[C@H](C7)O)C)[C@H](C6)N(C)C)C)=O)C8(OC8C)C</smiles> is Pluraflavin A. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>CC(C(O)=O)C1=CC=C[C@H](O)[C@@H]1O</smiles> <smiles>CC(C(O)=O)C1=CC=C[C@H](O)[C@@H]1O</smiles> is cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol. It is also related to or classified as cyclohexadienediol  . It is also related to or classified as organic hydroxy compound .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCC\C=C\C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCC\C=C\C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#3. Its functional parent is oscr#3 . It is a conjugate acid of oscr#3-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C[C@H]1CC2=C(C(=CC(=C2[C@@H](N1)C)O)O)C3=CC(=C(C4=C3C=C(C=C4OC)C)O)C5=C(C6=C(C=C(C=C6OC)C)C(=C5)C7=C8C[C@@H](N[C@H](C8=C(C=C7O)O)C)C)O</smiles> is a dimeric isoquinoline alkaloid isolated from Ancistrocladus abbreviatus and has been shown to exhibit anti-HIV activity. It has a role as a metabolite, an anti-HIV-1 agent and an anti-HIV-2 agent. It is an isoquinoline alkaloid, a polyphenol, a ring assembly, a member of isoquinolines, an aromatic ether, a methoxynaphthalene and a member of naphthols.


The molecule <smiles>OCN[N+]([O-])=O</smiles> <smiles>OCN[N+]([O-])=O</smiles> is hydroxymethylnitramine. It is also related to or classified as nitramine  . It is also related to or classified as one-carbon compound .


The molecule <smiles>[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is (6R)-5,10-methylenetetrahydrofolate(2-). It has the role of cofactor . It has the role of human metabolite . It is also related to or classified as 5,10-methylenetetrahydrofolate(2-)  .


The molecule <smiles>CC1(C(C(C2=C(O1)C(=CC(=C2)/C=C/C(=O)C3=C(C=C(C=C3)O)O)O)O)O)C</smiles> is a chromenol that is 2,2-dimethyl-3,4-dihydro-2H-chromene-3,4,8-triol substituted by a 3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl moiety at position 6 (the E-isomer). It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of resorcinols and a chromenol.


The molecule <smiles>CCCCC\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO</smiles> <smiles>CCCCC\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO</smiles> is an HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (S configuration). It is an intermediate in the metabolic pathway for linoleic acid. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is (10E,12Z)-octadecadienoic acid . It is a conjugate acid of 9(S)-HPODE(1-) . It is also related to or classified as HPODE .


The molecule <smiles>Oc1ccc(\C=C\C(=O)c2ccc(O)cc2[O-])cc1</smiles> <smiles>Oc1ccc(\C=C\C(=O)c2ccc(O)cc2[O-])cc1</smiles> is A phenolate anion obtained by deprotonation of the hydroxy group located at the position ortho to the carbonyl group of isoliquiritigenin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .


The molecule <smiles>[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O</smiles> <smiles>[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O</smiles> is sodium cholate. It is also related to or classified as cholate salt , organic sodium salt .


The molecule <smiles>O1C(N2C3=C(C(=C2)CCNC(=O)C)C=C(OC)C=C3)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(N2C3=C(C(=C2)CCNC(=O)C)C=C(OC)C=C3)C(O)C(O)C(O)C1C(O)=O</smiles> is Melatonin glucuronide. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as indoles .


The molecule <smiles>[C@H]1([C@H](O[C@@H](O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO</smiles> <smiles>[C@H]1([C@H](O[C@@H](O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO</smiles> is D-cellotetraono-1,5-lactone. It is also related to or classified as D-glucono-1,5-lactone  . It is also related to or classified as tetrasaccharide  .


The molecule <smiles>C(=O)([C@@H](NC(=O)C)C=1C=CC=CC1)[O-]</smiles> <smiles>C(=O)([C@@H](NC(=O)C)C=1C=CC=CC1)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-L-alpha-phenylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acetyl-L-alpha-amino acid anion  . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>C1CC1C(=O)N2CC3(C2)[C@H]([C@H](N3CC4=NC=CS4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1C(=O)N2CC3(C2)[C@H]([C@H](N3CC4=NC=CS4)CO)C5=CC=CC=C5</smiles> is cyclopropyl-[(2S,3S)-2-(hydroxymethyl)-3-phenyl-1-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1C2=C(O)C3=C(O)C=C2C(=O)[C@]4(C1=C[C@H](O)C(C)(C)O4)CC=C(CCC=C(C3)CO)C</smiles> <smiles>O=C1C2=C(O)C3=C(O)C=C2C(=O)[C@]4(C1=C[C@H](O)C(C)(C)O4)CC=C(CCC=C(C3)CO)C</smiles> is Napyradiomycin 2. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C=C[C@@H]([C@H](C1=O)[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is an enantiomer of a (1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate. It is a tautomer of a (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#38-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2.[Cl-]</smiles> is an organic chloride salt having 6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium as the cation. Used with methyl green to selectively demonstrate RNA (red) in contrast to DNA (green) with the Unna-Pappenheim method. It has a role as a histological dye. It is an iminium salt and an organic chloride salt. It contains a pyronin Y cation.


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CC(O)C(O)CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/CC(O)C(O)CCCC(O)=O</smiles> is A DHET obtained by formal dihydroxylation across the 5,6-double bond of arachidonic acid. It has the role of mouse metabolite . It is also related to or classified as DHET .


The molecule <smiles>CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1O</smiles> <smiles>CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1O</smiles> is A tetracenomycin that is an intermediate in the biosynthesis of the antitumour drug mithramycin by Streptomyces argillaceus. It has the role of bacterial metabolite . It is also related to or classified as ether  .  It is also related to or classified as enol  .   It is also related to or classified as enone  . It is also related to or classified as polyphenol , cyclic ketone , tetracenomycin , disaccharide derivative , aromatic ketone .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCCCCC/C=C\CCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCCCCC/C=C\CCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A docosenoyl-CoA obtained by deprotonation of the phosphate and diphosphate OH groups of a docosenoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of the cetoleic acid. It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl and icosanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 36:0. It derives from a hexadecanoic acid and an icosanoic acid.


The molecule <smiles>O1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](OC2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](OC2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H](O)[C@H]1CO</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and D-galactopyanosyl residues joined together in sequence by (1->3) and (1->2) glycosidic linkages. Its functional parent is alpha-L-Fucp-(1->3)-beta-D-GlcpNAc . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>O=C1O[C@@H](CC[C@@H](CCCCC(N([C@H]1CC2=CC=C(OCC(O)C(O)(C)C)C=C2)C)=O)C)C[C@@H](O)CCC</smiles> <smiles>O=C1O[C@@H](CC[C@@H](CCCCC(N([C@H]1CC2=CC=C(OCC(O)C(O)(C)C)C=C2)C)=O)C)C[C@@H](O)CCC</smiles> is Melearoride B. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>[C@H]1([C@H](O[C@@H](O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO</smiles> <smiles>[C@H]1([C@H](O[C@@H](O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO</smiles> is D-cellotriono-1,5-lactone. Its functional parent is D-glucono-1,5-lactone . It is also related to or classified as trisaccharide .


The molecule <smiles>C(=O)([C@@H]([NH3+])C=1C=CC=CC1)[O-]</smiles> <smiles>C(=O)([C@@H]([NH3+])C=1C=CC=CC1)[O-]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-alpha-phenylglycine; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


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(=O)C4CC4</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(=O)C4CC4</smiles> is N-[(5R,6R,9R)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-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>C(CC/C=C\\CC(=O)/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)CCO</smiles> is a leukotriene anion that is the conjugate base of 12-oxo-20-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-oxo-20-hydroxyleukotriene B4.


The molecule <smiles>CCCC\C=C/CCCCCCCCCCCc1cc(O)cc(O)c1</smiles> <smiles>CCCC\C=C/CCCCCCCCCCCc1cc(O)cc(O)c1</smiles> is A resorcinol compound having a cis-heptadec-12-enyl substituent at the 5-position. Its functional parent is resorcinol . It is also related to or classified as 5-alkenylresorcinol  .


The molecule <smiles>OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)cc1</smiles> <smiles>OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)cc1</smiles> is A tetrahydroxyflavan in which the four hydroxy substituents are located at positions 4, 4', 5 and 7. It has the role of metabolite . It is also related to or classified as tetrahydroxyflavan .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#38. Its functional parent is oscr#38 . It is a conjugate acid of oscr#38-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C[C@@H]([C@@H]([C@H](C(=O)COP(=O)(O)O)O)O)O</smiles> is a deoxyketohexose phosphate consisting of L-rhamnulose having a monophosphate group at the 1-position. It has a role as an Escherichia coli metabolite. It derives from a L-rhamnulose. It is a conjugate acid of a L-rhamnulose 1-phosphate(2-).


The molecule <smiles>O=C1C(C(=O)N)=CNC(=C1)/C=C/CCCCCCCCC(=O)OC</smiles> <smiles>O=C1C(C(=O)N)=CNC(=C1)/C=C/CCCCCCCCC(=O)OC</smiles> is Himeic acid G. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)/C=C\C3=C(O)C=C(O)C=C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)/C=C\C3=C(O)C=C(O)C=C3)CO</smiles> is (E)-Oxyresveratrol 3'-O-b-D-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which both phosphatidyl acyl groups are specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-).


The molecule <smiles>S1C2=C(N(CC(C)N(C)C)C3=C1C=CC=C3)C=C(C=C2)S(N(C)C)(=O)=O.S(=O)(=O)(C)O</smiles> <smiles>S1C2=C(N(CC(C)N(C)C)C3=C1C=CC=C3)C=C(C=C2)S(N(C)C)(=O)=O.S(=O)(=O)(C)O</smiles> is dimethothiazine mesylate. It is also related to or classified as sulfonamide  . It is also related to or classified as methanesulfonate salt , phenothiazines .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3R,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-][N+](=O)N1CN(CN(C1)N=O)N=O</smiles> <smiles>[O-][N+](=O)N1CN(CN(C1)N=O)N=O</smiles> is 1-nitro-3,5-dinitroso-1,3,5-triazinane. It is also related to or classified as nitrosamine  . It is also related to or classified as 1,3,5-triazinanes , N-nitro compound .


The molecule <smiles>S(SC=1N=CC=CC1)C=2N=CC=CC2</smiles> <smiles>S(SC=1N=CC=CC1)C=2N=CC=CC2</smiles> is A member of the class of pyridines that is pyridine which is substituted by a pyridin-2-yldisulfanediyl group at position 2. It is a reagent used in molecular biology as an oxidizing agent. Also used in peptide synthesis and for detecting thiols. It has the role of oxidising agent .  It is also related to or classified as organic disulfide  . It is also related to or classified as pyridines .


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]([C@H](O[C@@H]2CO)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OCCN)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]([C@H]([C@H](O[C@@H]2CO)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OCCN)O)O)O)O</smiles> is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of  beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>C1CCN(CC1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N.Cl.Cl</smiles> is a hydrochloride resulting from the reaction of pipamperone with 2 mol eq. of hydrogen chloride. It is used as an antipsychotic. It has a role as a dopaminergic antagonist, a first generation antipsychotic and a serotonergic antagonist. It contains a pipamperone(2+).


The molecule <smiles>ClC1=C2C(=C3C=4C=C5CC[C@@]6([C@@]([C@]5(C4NC3=C1)C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H](O)[C@H](O7)C(=C)C)C)O)[C@@]9(O)[C@H](C[C@@H]9C(O)(C)C)C(C2)=C</smiles> <smiles>ClC1=C2C(=C3C=4C=C5CC[C@@]6([C@@]([C@]5(C4NC3=C1)C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H](O)[C@H](O7)C(=C)C)C)O)[C@@]9(O)[C@H](C[C@@H]9C(O)(C)C)C(C2)=C</smiles> is Thomitrem A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-[3-(4-chlorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA(4-).


The molecule <smiles>OC1=C(NC(=O)\C=C\C=C\C=C\[C@]2(O)C=C(NC(=O)\C=C\C=C\C=C\C3CCCCC3)C(=O)[C@H]3O[C@@H]23)C(=O)CC1</smiles> <smiles>OC1=C(NC(=O)\C=C\C=C\C=C\[C@]2(O)C=C(NC(=O)\C=C\C=C\C=C\C3CCCCC3)C(=O)[C@H]3O[C@@H]23)C(=O)CC1</smiles> is A polyketide that is a member of the manumycin family of antibiotics and exhibits strong antibacterial, antifungal, and antineoplastic activities. Isolated from from the actinomycete bacterium Streptomyces nodosus subsp. asukaensis. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of bacterial metabolite . Its functional parent is 4-hydroxyprotoasukamycin . It is also related to or classified as secondary carboxamide  . It is also related to or classified as polyketide  . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as epoxide  . It is also related to or classified as enamide  . It is also related to or classified as organic heterobicyclic compound .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#38. The conjugate base of oscr#38 and the major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of gamma-linolenic acid with the hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a gamma-linolenic acid.