The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O</smiles> is a polysaccharide consisting of alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which the hydroxy group at position 6 of the beta-D-Manp group is substituted by an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-]-alpha-D-Manp group.


The molecule <smiles>CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3</smiles> is a member of the class of aminopyrimidine that is N-phenylpyrimidin-2-amine carrying additional cyclopropyl and methyl substituents at positions 4 and 6 respectively. A broad spectrum fungicide used to control a range of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. Whilst it is a recognised irritant no serious human health concerns have been identified. It is moderately toxic to birds as well as most aquatic organisms and earthworms, but it is not considered toxic to honeybees. It has a role as an aryl hydrocarbon receptor agonist, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound, a member of cyclopropanes and an anilinopyrimidine fungicide.


The molecule <smiles>O=c1[cH-]c(=O)[nH]c(=O)[nH]1</smiles> <smiles>O=c1[cH-]c(=O)[nH]c(=O)[nH]1</smiles> is an organic anion obtained by removal of one of the methylene protons from barbituric acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .


The molecule <smiles>CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentadecanoic acid. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pentadecanoic acid. It is a conjugate acid of a pentadecanoyl-CoA(4-).


The molecule <smiles>C[C@@H](C(=O)N1CCC[C@H]1C(=O)[O-])[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Pro. It is a tautomer of an Ala-Pro.


The molecule <smiles>Oc1ccc(cc1)C(=O)c1nc2ccccc2c(=O)[nH]1</smiles> <smiles>Oc1ccc(cc1)C(=O)c1nc2ccccc2c(=O)[nH]1</smiles> is A quinazoline alkaloid that is quinazolin-4(3H)-one substituted by a 4-hydroxybenzoyl group at position 2. It has been isolated from  Penicillium paneum. It has the role of Penicillium metabolite . It is also related to or classified as phenols  . It is also related to or classified as quinazoline alkaloid .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C=4C(O)=CC(O)=C(O)C4)=CC(OC3C=C(OC)C2)=O)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C=4C(O)=CC(O)=C(O)C4)=CC(OC3C=C(OC)C2)=O)CO</smiles> is 5,2',4',5'-Tetrahydroxy-7-methoxy-4-phenylcoumarin 5-O-glucoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O)O</smiles> is a linear amino pentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->6)-beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCN\\1C2=CC=CC=C2O/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4O3)CCCCC</smiles> is the cationic form of a C3 cyanine dye having 3-pentyl-1,3-benzoxazol-2(3H)-yl units at each end. A fluorescent compound that preferentially stains chronic myelogenic leukemia cells. It has a role as a fluorochrome. It is a benzoxazolium ion and a cyanine dye.


The molecule <smiles>Oc1ccc2nc(Oc3ccccc3)ccc2c1</smiles> <smiles>Oc1ccc2nc(Oc3ccccc3)ccc2c1</smiles> is A monohydroxyquinoline that is 6-hydroxyquinoline in which the hydrogen at position 2 is replaced by a phenoxy group. It is also related to or classified as aromatic ether , monohydroxyquinoline .


The molecule <smiles>Oc1ccc(cc1)[C@@H]1N=CN2[C@H]1NC(=O)c1ccccc21</smiles> <smiles>Oc1ccc(cc1)[C@@H]1N=CN2[C@H]1NC(=O)c1ccccc21</smiles> is an alkaloid that is 3a,4-dihydroimidazo[1,5-a]quinazolin-5(3H)-one substituted by a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium paneum. It has the role of Penicillium metabolite . It is also related to or classified as alkaloid  .  It is also related to or classified as phenols  . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1C2C[C@@]34[C@H](CC[C@@]5([C@H]3CC(=O)O[C@H]5C6=COC=C6)C)[C@@]([C@]2(O4)O)([C@H](C1(C)C)CC(=O)OC)C</smiles> is a limonoid isolated from Xylocarpus granatum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a limonoid, an enoate ester, a delta-lactone, a member of furans, a bridged compound, an organic heteropentacyclic compound and a methyl ester.


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)O)C</smiles> is a bile acid anion that is the conjugate base of 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid.


The molecule <smiles>B([C@H](CCC[NH+]=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C)(O)O</smiles> is a guanidinium ion resulting from the protonation of the guanidino group of Ac-(D)Phe-Pro-boroArg-OH. The major species at pH 7.3. It is a conjugate acid of an Ac-(D)Phe-Pro-boroArg-OH.


The molecule <smiles>C1C=C[C@H]([C@@H](C1=O)N)C(=O)O</smiles> is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has R-configuration, while that attached to the amino group has S-configuration. It is an enantiomer of a (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CN</smiles> is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.


The molecule <smiles>CC1=CC2=C(C(=C1O)CC=C(C)C)O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methyl group at position 8 and a prenyl group at position 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of phenols and a member of pterocarpans.


The molecule <smiles>OC(=O)c1ccccc1-n1ncnc1Cc1ccc(O)cc1</smiles> <smiles>OC(=O)c1ccccc1-n1ncnc1Cc1ccc(O)cc1</smiles> is A member of the class of  benzoic acids that is benzoic acid substituted by a 1H-1,2,4-triazol-1-yl group at position 2 which in turn is substituted  by a 4-hydroxybenzyl group at position 5. It has been isolated from Penicillium paneum. It has the role of Penicillium metabolite .  It is also related to or classified as phenols  . It is also related to or classified as benzoic acids , triazoles .


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)COCCOCCNC(=O)[C@H](CS)N)CCSC</smiles> is a heterodetic cyclic peptide comprising a cyclopentapeptide made up from L-seryl, L-tyrosyl, L-phenylalanyl, L-isoleucyl and L-methoionyl residues and cyclised by formation of an ester bond between the carboxy group of the methionyl residue and the side-chain hydroxy group of the seryl residue. In addition, the exocyclic amino group is acylated by an L-cysteinylamino)ethoxy]ethoxy}acetyl)-L-tyrosyl-L-seryl-L-threonyl group. It has a role as a hapten.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-asparagine. It derives from a L-tryptophan and a L-asparagine.


The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O</smiles> is a member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 4-hydroxy-3,5-dimethoxyphenyl group. It has a role as a plant metabolite, an immunosuppressive agent, an antioxidant and an antineoplastic agent. It is a lignan, a gamma-lactone, a furonaphthodioxole, a member of methoxybenzenes and a member of phenols.


The molecule <smiles>O=C1[C@H]([C@@H](CCCC(=O)OC)CC1)C/C=C\CC</smiles> <smiles>O=C1[C@H]([C@@H](CCCC(=O)OC)CC1)C/C=C\CC</smiles> is (1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1O</smiles> is an adenosine 5'-phosphate having a sulfo group attached to one the phosphate OH groups. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 5'-adenylyl sulfate(2-) . It is also related to or classified as acyl monophosphate  . It is also related to or classified as adenosine 5'-phosphate , acyl sulfate .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C=C4C(=CC(=O)C=C4O3)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)[O-])O)O)O</smiles> is anion of delphinidin delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups. It is a conjugate base of a delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside.


The molecule <smiles>O[C@H]1[C@@H](CC(=C[C@H]1OP(O)(O)=O)C(O)=O)OC(=C)C(O)=O</smiles> <smiles>O[C@H]1[C@@H](CC(=C[C@H]1OP(O)(O)=O)C(O)=O)OC(=C)C(O)=O</smiles> is 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid. It has the role of Escherichia coli metabolite . Its functional parent is shikimic acid . It is a conjugate acid of 5-O-(1-carboxylatovinyl)-3-phosphonatoshikimate . It is also related to or classified as polyunsaturated dicarboxylic acid , phosphoshikimic acid .


The molecule <smiles>C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)[O-])[NH3+])I)I)O</smiles> is the amino acid zwitterion formed from 3,3',5-triiodo-L-thyronine by tranfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 3,3',5-triiodo-L-thyronine.


The molecule <smiles>CC(C)=CCOc1cc(C)c(C(=O)CC(C)(C)C=C)c(O)c1</smiles> <smiles>CC(C)=CCOc1cc(C)c(C(=O)CC(C)(C)C=C)c(O)c1</smiles> is Marianin B. It has the role of metabolite . It is also related to or classified as butanone .


The molecule <smiles>CN1C=NC2=C1C(=O)NC(=N2)N</smiles> is a 7-methylguanine that is 7H-purine substituted by an amino group at position 2, a methyl group at position 7 and a hydroxy group at position 6. It is a tautomer of a 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one and a 2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one.


The molecule <smiles>C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)COC(=O)CC(=O)O)O)O)O)(CO)O</smiles> is a glycosyloxyflavone that is the 6''-malanoate ester of apiin. It has a role as a plant metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a malonate ester and a disaccharide derivative. It derives from an apiin.


The molecule <smiles>CC1=C[C@]23[C@H]4[C@H]5[C@]2([C@@H](C[C@@H]6[C@@H]([C@]1(O3)O)O[C@@H](C6=C)O)OC(=O)C)C(=O)O[C@H]5C[C@]4(C)O</smiles> is a diterpenoid that is isolated from Pseudopterogorgia kallos and exhibits antimalarial and anticancer activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a diterpenoid, an acetate ester, a gamma-lactone, a cyclic acetal and an organic heterohexacyclic compound.


The molecule <smiles>C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3</smiles> is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It has a role as a carcinogenic agent and a mouse metabolite.


The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O</smiles> is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of both free diphosphate OH groups of UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose.


The molecule <smiles>CC(C)=CCOc1cc(C)c2c(OCC=C(C)C)cc(=O)oc2c1</smiles> <smiles>CC(C)=CCOc1cc(C)c2c(OCC=C(C)C)cc(=O)oc2c1</smiles> is Marianin A. It has the role of metabolite . It is also related to or classified as coumarins .


The molecule <smiles>COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O)O</smiles> is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is an anthocyanin cation, a cinnamate ester, a beta-D-glucoside, a polyphenol and an aromatic ether. It derives from a trans-4-coumaric acid and a peonidin.


The molecule <smiles>CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C</smiles> is a member of 1-benzofurans and a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide, an agrochemical and a nematicide.


The molecule <smiles>C(=O)([O-])C[C@@H]1[C@@H](C(CC1)=O)C/C=C\CCO</smiles> <smiles>C(=O)([O-])C[C@@H]1[C@@H](C(CC1)=O)C/C=C\CCO</smiles> is A 5-oxo monocarboxylic acid anion that is the conjugate base of tuberonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 5-oxo monocarboxylic acid anion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H](CC(=O)[O-])C(=O)[O-])CO)O)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups of (S)-malyl N-acetyl-alpha-D-glucosaminide; major species at pH 7.3. It is a conjugate base of a (S)-malyl N-acetyl-alpha-D-glucosaminide.


The molecule <smiles>[H][C@@]12CCC[C@]3(CCC[C@]3([H])[C@@H](C)\C=C\[C@@H](O)\C=C(Cl)\CCOC(=O)\C(C)=C\C1)N2</smiles> <smiles>[H][C@@]12CCC[C@]3(CCC[C@]3([H])[C@@H](C)\C=C\[C@@H](O)\C=C(Cl)\CCOC(=O)\C(C)=C\C1)N2</smiles> is Pinnarine. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4OC(=O)/C=C/C5=CC(OC)=C(O)C=C5)CO)C3)C6=CC=C(O)C=C6)CO)[C@@H]7OC([C@@H](O)C(O)[C@H]7O)CO</smiles> <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4OC(=O)/C=C/C5=CC(OC)=C(O)C=C5)CO)C3)C6=CC=C(O)C=C6)CO)[C@@H]7OC([C@@H](O)C(O)[C@H]7O)CO</smiles> is Kaempferol 3-sophoroside-7-(2''-ferulylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)NC(=O)C)OC)OC)\\C)C</smiles> is an avermectin analogue that is avermectin A1a in which the methoxy group attached to the tetrahydrobenzofuranyl moiety is replaced by a hydroxy group and in which the hydroxy group at position 4 of the terminal 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hyxopoyranosyl group is replaced by an acetamido group. It is an avermectin analogue, a semisynthetic derivative, a member of acetamides, an organic heteropentacyclic compound, a spiroketal and a disaccharide derivative.


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])/C(=C/[O-])/C=C/C(=O)C(=O)O</smiles> is an alpha-amino-acid anion that is the conjugate base of 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde, having anionic carboxy gropus and a cationic amino group; major species at pH 7.3. It is a conjugate base of a 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a glycosylglucose consisting of alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-D-galactose and an alpha-D-glucose.


The molecule <smiles>C[NH2+]C(CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O</smiles> <smiles>C[NH2+]C(CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O</smiles> is conjugate base of 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine where both carboxy groups are anionic and both the primary and secondary amino groups are protonated; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C</smiles> is beta-sitostenone. It has the role of metabolite . It is also related to or classified as C29-steroid  . It is also related to or classified as steroid  .


The molecule <smiles>COC(=O)[C@H](CCC(=O)O)N</smiles> is a L-glutamyl ester that is the alpha-methyl ester derivative of L-glutamic acid. It is a dicarboxylic acid monoester, a methyl ester and a L-glutamyl ester.


The molecule <smiles>OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is 5-O-(indol-3-ylacetyl)-myo-inositol D-galactoside. It is also related to or classified as D-galactoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>COC(=O)/C=C/C(=O)NC[C@@H](C(=O)O)N</smiles> is a monocarboxylic acid amide obtained by the formal condensation of the terminal amino group of 3-amino-L-alanine with the carboxy group of (2E)-4-methoxy-4-oxobut-2-enoic acid. It has a role as a metabolite. It is an enoate ester, a monocarboxylic acid amide and a methyl ester. It derives from a 3-amino-L-alanine.


The molecule <smiles>C[C@H](CCC1=CC=C(C=C1)O)NC[C@@H](C2=CC=C(C=C2)O)O</smiles> is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which both stereocentres have R configuration. It is the most active of the four diastereoisomers that make up the animal feed additive ractopamine. It has a role as a beta-adrenergic agonist and an animal growth promotant. It is an enantiomer of an ent-butopamine.


The molecule <smiles>C[NH+](CC1=C(C(=CC(=C1)Br)Br)N)C2CCCCC2</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of bromhexine. It is the major species at pH 7.3. It is a conjugate acid of a bromhexine.


The molecule <smiles>CCCCCCCCC/C=C\\C(=O)N1CCCCC1</smiles> is a fatty amide resulting from the formal condensation of the carboxy group of (Z)-dodec-2-enoic acid with the nitrogen of piperidine. It is a fatty amide, an enamide, a N-acylpiperidine and a tertiary carboxamide. It derives from a piperidine.


The molecule <smiles>O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C([C@@H](OC(=O)C)CC4)(C)C)(CC3)[H])C)(CC2)[H])C)(CC5=C1OC(=CC5=O)C)[H])C</smiles> <smiles>O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C([C@@H](OC(=O)C)CC4)(C)C)(CC3)[H])C)(CC2)[H])C)(CC5=C1OC(=CC5=O)C)[H])C</smiles> is Chevalone C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)NC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> <smiles>CC(C)NC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[Na+].[O-]C1=NC(O)=NC1(C=2C=CC=CC2)C=3C=CC=CC3</smiles> <smiles>[Na+].[O-]C1=NC(O)=NC1(C=2C=CC=CC2)C=3C=CC=CC3</smiles> is phenytoin sodium. It has the role of anticonvulsant . It is also related to or classified as organic molecular entity .


The molecule <smiles>C([NH3+])CCP(=O)([O-])O</smiles> <smiles>C([NH3+])CCP(=O)([O-])O</smiles> is A zwitterion resulting from the transfer of a proton from the phosphonic acid group to the amino group of (3-aminopropyl)phosphonic acid; the major species at pH 7.3. Its functional parent is phosphonate(2-) . It is also related to or classified as zwitterion  .


The molecule <smiles>[C@H]1([C@H](C=CC1=O)/C=C/[C@H](CCCCCO)O)CCCCCCC(O)=O</smiles> <smiles>[C@H]1([C@H](C=CC1=O)/C=C/[C@H](CCCCCO)O)CCCCCCC(O)=O</smiles> is A prostaglandin A derivative that is prostaglandin A1 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. Its functional parent is prostaglandin A1 . It is a conjugate acid of 20-hydroxyprostaglandin A1(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as primary alcohol  . It is also related to or classified as diol  . It is also related to or classified as prostaglandins A  .


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


The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched thirteen-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is acetylated and another is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from E. coli strain F576. It is also related to or classified as oligosaccharide phosphate .


The molecule <smiles>CC1=C(C=2C(=CN=C(NC=3C=CC=C(C3)S(N)(=O)=O)N2)F)S\C(=N\C)\N1</smiles> <smiles>CC1=C(C=2C(=CN=C(NC=3C=CC=C(C3)S(N)(=O)=O)N2)F)S\C(=N\C)\N1</smiles> is asnuciclib. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C</smiles> is a phenothiazine derivative in which the phenothiazine tricycle has a dimethylaminosulfonyl substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at N-10. It has a role as a phenothiazine antipsychotic drug. It is a member of phenothiazines, a N-alkylpiperazine, a N-methylpiperazine and a sulfonamide.


The molecule <smiles>CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]</smiles> is a nitramine that is methylamine in which one of the hydrogens attached to the nitrogen is substituted by a nitro group while the other is substituted by a 2,4,6-trinitrophenyl group. A yellow crystalline powder, it is a high explosive, capable of being detonated by friction, shock, or a spark. It has a role as an explosive.


The molecule <smiles>CC(=C)[C@@H](CCC(C)=O)CC(O)=O</smiles> <smiles>CC(=C)[C@@H](CCC(C)=O)CC(O)=O</smiles> is an optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3S)-configuration. Its functional parent is (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one . It is a conjugate acid of (3S)-3-isopropenyl-6-oxoheptanoate . It is also related to or classified as 3-isopropenyl-6-oxoheptanoic acid  .


The molecule <smiles>OC(=O)CC(N)CC=1C=2C(NC1)=CC=CC2</smiles> <smiles>OC(=O)CC(N)CC=1C=2C(NC1)=CC=CC2</smiles> is 3-Amino-4-(1H-indol-3-yl)butanoic Acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCC[C@](C)(O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC[C@](C)(O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O</smiles> is the anion formed by deprotonating carboprost at the carboxyl proton. It is also related to or classified as monocarboxylic acid anion  .


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


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O</smiles> is conjugate base of prostaglandin A1. It has the role of human metabolite . It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>C1=CC=C(C=C1)C2CCC3=CC(=CC=C3O2)OC=4C=CC(=CN4)\N=C(\CN5CCC(CC5)O)/O</smiles> <smiles>C1=CC=C(C=C1)C2CCC3=CC(=CC=C3O2)OC=4C=CC(=CN4)\N=C(\CN5CCC(CC5)O)/O</smiles> is ORM-10962. It has the role of ion transport inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)[O-]</smiles> is a steroid sulfate oxoanion that is the conjugate base of epiandrosterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a mouse metabolite and a human metabolite. It is a conjugate base of an epiandrosterone sulfate.


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)/C)C</smiles> is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7 and 4' and a geranyl group at position 6. It has been isolated from Macaranga bicolor. It has a role as a plant metabolite. It is a tetrahydroxyflavone and a 7-hydroxyflavonol.


The molecule <smiles>OC(=O)CC(N)CCCCN</smiles> <smiles>OC(=O)CC(N)CCCCN</smiles> is 3,7-Diaminoheptanoic Acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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=C(ON=C3C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C</smiles> is 1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CCC(C)C)O2</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CCC(C)C)O2</smiles> is A 3beta-hydroxy-Delta(5)-steroid that is furostan carrying a double bond between positions 5-6 and hydroxy groups at positions 3beta and 22R. It has the role of plant metabolite . Its functional parent is (16S)-hydroxy-22-oxocholesterol .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as C27-steroid .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear trisaccharide derivative that consists of alpha-L-fucose, beta-D-galactose and 6-sulfated D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has the role of epitope . It is also related to or classified as oligosaccharide sulfate , trisaccharide derivative .


The molecule <smiles>[C@H]1([C@H](C=CC1=O)/C=C/[C@H](CCCCCO)O)CCCCCCC([O-])=O</smiles> <smiles>[C@H]1([C@H](C=CC1=O)/C=C/[C@H](CCCCCO)O)CCCCCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin A1, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is prostaglandin A1(1-) . It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>CC(C)C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a butyric acid. It is a conjugate acid of a 3-methyl-2-oxobutanoate. It is a tautomer of a 2-hydroxy-3-methyl-2-butenoic acid.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC</smiles> is a 1,2-diacyl-sn-glycerol where butyryl and oleoyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a butyrate ester. It derives from an oleic acid and a butyric acid.


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


The molecule <smiles>CCCNC(=O)N1[C@H]([C@H](C12CN(C2)CCC(F)(F)F)C3=CC=CC=C3)CO</smiles> <smiles>CCCNC(=O)N1[C@H]([C@H](C12CN(C2)CCC(F)(F)F)C3=CC=CC=C3)CO</smiles> is (2R,3R)-2-(hydroxymethyl)-3-phenyl-N-propyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(N)CCP(=O)(O)O</smiles> <smiles>C(N)CCP(=O)(O)O</smiles> is A phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 3-aminopropyl group. It is a partial agonist of GABAB receptors. It has the role of GABAB receptor agonist . Its functional parent is phosphonic acid . It is also related to or classified as phosphonic acids , primary amino compound .


The molecule <smiles>[C@H]1([C@H]([C@H](O)CC1=O)/C=C/[C@H](CCCCCO)O)CCCCCCC(O)=O</smiles> <smiles>[C@H]1([C@H]([C@H](O)CC1=O)/C=C/[C@H](CCCCCO)O)CCCCCCC(O)=O</smiles> is A prostaglandin E derivative that is prostaglandin E1 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It has the role of mammalian metabolite . Its functional parent is prostaglandin E1 . It is a conjugate acid of 20-hydroxyprostaglandin E1(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as primary alcohol  . It is also related to or classified as prostaglandins E  . It is also related to or classified as triol .


The molecule <smiles>O(C[C@@H](COC(CCCCCCCCCCC)=O)OC(CCCCCCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O</smiles> <smiles>O(C[C@@H](COC(CCCCCCCCCCC)=O)OC(CCCCCCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O</smiles> is A CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as dodecanoyl. It has the role of Mycoplasma genitalium metabolite . Its functional parent is dodecanoic acid . It is also related to or classified as CDP-diacylglycerol  .


The molecule <smiles>CC1=C(C=C(C=C1)O)CCC2[C@@H]3CCC(=O)[C@]3(CCC2=O)C</smiles> is a seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears a hydroxy group at position 3. It is a seco-androstane, a member of phenols and a cyclic ketone.


The molecule <smiles>COC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a member of the class of dinitroanisoles that is 2-nitroanisole in which the hydrogen para to the methoxy group is replaced by a second nitro group. It has a role as an explosive.


The molecule <smiles>OC=1C(=C(CCCCCCCC=CCC=CCC=C)C=CC1)C(O)=O</smiles> <smiles>OC=1C(=C(CCCCCCCC=CCC=CCC=C)C=CC1)C(O)=O</smiles> is 2-Hydroxy-6-pentadeca-8,11,14-trienyl benzoic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O</smiles> is conjugate base of prostaglandin E1. It has the role of human metabolite . It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10R)-9-[(dimethylamino)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]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a monohydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy and oxo groups at positions 3 and 7 respectively. It is a monohydroxy-5beta-cholanic acid and an oxo-5beta-cholanic acid. It is a conjugate acid of a 3beta-hydroxy-7-oxo-5beta-cholan-24-oate.


The molecule <smiles>CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)[O-]</smiles> is the conjugate base of N-acetyl-D-tryptophan; major species at pH 7.3. It derives from a D-tryptophanate. It is a conjugate base of a N-acetyl-D-tryptophan. It is an enantiomer of a N-acetyl-L-tryptophanate.


The molecule <smiles>O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)C([2H])([2H])[2H]</smiles> <smiles>O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)C([2H])([2H])[2H]</smiles> is acetyl-L-carnitine-d3. It is also related to or classified as O-acetylcarnitine  . It is also related to or classified as deuterated compound .


The molecule <smiles>O1C(C(O)CC2=C1C=C(OC)C=C2OC)C3=CC=C(OC)C=C3</smiles> <smiles>O1C(C(O)CC2=C1C=C(OC)C=C2OC)C3=CC=C(OC)C=C3</smiles> is 2H-1-Benzopyran-3-ol, 3,4-dihydro-5,7-dimethoxy-2-(4-methoxyphenyl)-. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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


The molecule <smiles>C(/C(=C/C=C(/C(O)=O)\O)/C)=O</smiles> <smiles>C(/C(=C/C=C(/C(O)=O)\O)/C)=O</smiles> is A muconic semialdehyde that is 6-oxohexa-2,4-dienoic acid which is substituted by a hydroxy group at position 2 and a methyl group at position 5 (the 2Z,4E isomer). It is a conjugate acid of (2Z,4E)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate . It is also related to or classified as muconic semialdehyde .


The molecule <smiles>[C@H]1([C@H]([C@H](O)CC1=O)/C=C/[C@H](CCCCCO)O)CCCCCCC([O-])=O</smiles> <smiles>[C@H]1([C@H]([C@H](O)CC1=O)/C=C/[C@H](CCCCCO)O)CCCCCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is prostaglandin E1(1-) . It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>CC1=CC(=CC=C1C2=CC=C(C=C2)S(C)(=O)=O)OCC3=NN=C(N3C=4C=CC=NC4)SC5CCCC5</smiles> <smiles>CC1=CC(=CC=C1C2=CC=C(C=C2)S(C)(=O)=O)OCC3=NN=C(N3C=4C=CC=NC4)SC5CCCC5</smiles> is NMS-873. It has the role of EC 3.6.4.* (hydrolases acting on ATP; involved in cellular and subcellular movement) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C(NCC(O)=O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>O=C(NCC(O)=O)\C=C\CCCCCCCCCCCCC</smiles> is Deoxycommendamide (putative) or in source fragment-H2O observed in AGP sample. It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)NCCCCCC(=O)O</smiles> is a sulfonamide consisting of hexanoic acid with a 4-aminobenzenesulfonamido group at its 6-position. It has a role as a hapten. It is a monocarboxylic acid and a sulfonamide.


The molecule <smiles>CC1=C2C=C3[C@@]([C@@H](C(=N3)C=C4[C@@]([C@@H](C(=CC5=NC(=CC(=C1CCC(=O)O)[N-]2)C(=C5C)CCC(=O)O)[N-]4)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O.[Fe]</smiles> is a heme that consists of sirohaem lacking the two carboxy groups at positions 12 and 18. It has a role as a bacterial metabolite. It is a conjugate acid of a 12,18-didecarboxysiroheme(6-).


The molecule <smiles>C([C@@H](CC([O-])=O)O)[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]</smiles> <smiles>C([C@@H](CC([O-])=O)O)[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]</smiles> is L-carnitine-d9. It is also related to or classified as carnitine  . It is also related to or classified as deuterated compound .


The molecule <smiles>CSCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O</smiles> <smiles>CSCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O</smiles> is A tetrapeptide composed of L-glutamic acid, L-arginine, glycine, and L-methionine joined in sequence by peptide linkages. Its functional parent is glycine . Its functional parent is L-glutamic acid . Its functional parent is L-arginine . Its functional parent is L-methionine . It is also related to or classified as tetrapeptide  .


The molecule <smiles>C1[C@]23[C@@]4(CC[C@]5([C@]([C@@]4(CC[C@]2(C([C@H](C1)O)(C)C)[H])[H])(CC[C@@]5([C@@H](CC[C@@H](C(=C)C)C)C)[H])C)C)C3</smiles> <smiles>C1[C@]23[C@@]4(CC[C@]5([C@]([C@@]4(CC[C@]2(C([C@H](C1)O)(C)C)[H])[H])(CC[C@@]5([C@@H](CC[C@@H](C(=C)C)C)C)[H])C)C)C3</smiles> is A pentacyclic triterpenoid that is (24S)-methyl-9beta,19-cyclolanost-25-ene which carries a hydroxy group at position 3beta. It is isolated from several plant species inclduing Turraeanthus  and Tillandsia. It has the role of plant metabolite .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>C1C[C@@H]2C(C(=C([C@H]1C2)SC3=CC=CC=C3)C(C4=CC=C(C=C4Cl)S(C)(=O)=O)=O)=O</smiles> <smiles>C1C[C@@H]2C(C(=C([C@H]1C2)SC3=CC=CC=C3)C(C4=CC=C(C=C4Cl)S(C)(=O)=O)=O)=O</smiles> is A 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one that has (1S,5R) configuration. The proherbicide benzobicyclon is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is also related to or classified as 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one  .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-39120. 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</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</smiles> is 2-methoxy-N-[(4S,7R,8S)-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>C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A branched amino pentasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and a single beta-D-N-acetylglucosamine residue. It is also related to or classified as amino pentasaccharide .


The molecule <smiles>C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)CCC=C2C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of diphosphate OH groups of (-)-kolavenyl diphosphate; major species at pH 7.3. It is a conjugate base of a (-)-kolavenyl diphosphate. It is an enantiomer of a (+)-kolavenyl diphosphate(3-).


The molecule <smiles>[C-]#[N+]/C=C\\C1=CNC2=CC=CC=C21</smiles> is a 3-(2-isocyanovinyl)indole in which the double bond of the isocyanovinyl group has Z (cis-) configuration. An antibacterial agent isolated from a species of Pseudomonas. It has a role as an antibacterial agent and a bacterial metabolite.


The molecule <smiles>C(C(CCCCCC/C=C\CCCCCC)O)(=O)[O-]</smiles> <smiles>C(C(CCCCCC/C=C\CCCCCC)O)(=O)[O-]</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of  2-hydroxypalmitoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is palmitoleate . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as 2-hydroxy fatty acid anion  . It is also related to or classified as monounsaturated fatty acid anion  .


The molecule <smiles>C1C[C@H]2C(C(=C([C@@H]1C2)SC3=CC=CC=C3)C(C4=CC=C(C=C4Cl)S(C)(=O)=O)=O)=O</smiles> <smiles>C1C[C@H]2C(C(=C([C@@H]1C2)SC3=CC=CC=C3)C(C4=CC=C(C=C4Cl)S(C)(=O)=O)=O)=O</smiles> is A 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one that has (1R,5S) configuration. The proherbicide benzobicyclon is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is also related to or classified as 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one  .


The molecule <smiles>CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is a peptide anion obtained by deprotonation of the four carboxy groups of Ac-Asp-Glu-Glu; major species at pH 7.3. It is a conjugate base of an Ac-Asp-Glu-Glu.


The molecule <smiles>C[C@@H]1O[C@H](C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@@H]1O[C@H](C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O</smiles> is A trisaccharide consisting of rhamnose, 2-deoxyrhamnose and N-acetylglucosamine residues in a linear sequence, joined via alpha-linkages. It is also related to or classified as amino trisaccharide .


The molecule <smiles>C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\\C3=O)/COC(=O)[C@]1(C)O)C</smiles> is a pyrrolizine alkaloid that is produced by several Jacobaea and Senecio species. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, a tertiary amino compound, a tertiary alcohol, a pyrrolizine alkaloid, an organic heterobicyclic compound, a spiro-epoxide and an enone.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@H](/C=C/C=C\\CCCC(=O)[O-])OO</smiles> is a HPETE anion obtained by deprotonation of the carboxy group of 9(R)-HPETE; major species at pH 7.3. It is a HPETE anion and a 9-HPETE(1-). It is an enantiomer of a 9(S)-HPETE(1-).


The molecule <smiles>OC1C(O)c2ccccc2C2OC12</smiles> <smiles>OC1C(O)c2ccccc2C2OC12</smiles> is 1,2-dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene. It has the role of mouse metabolite . It is also related to or classified as epoxide  . It is also related to or classified as tetralins .


The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> is [(8S,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(C)CCCCCC/C=C\CCCCCCCCCCC(C(=O)[O-])O</smiles> <smiles>C(C)CCCCCC/C=C\CCCCCCCCCCC(C(=O)[O-])O</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyerucic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is erucate . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as 2-hydroxy fatty acid anion  . It is also related to or classified as monounsaturated fatty acid anion  .


The molecule <smiles>C1CC2C(C(=C(C1C2)SC3=CC=CC=C3)C(C4=CC=C(C=C4Cl)S(C)(=O)=O)=O)=O</smiles> <smiles>C1CC2C(C(=C(C1C2)SC3=CC=CC=C3)C(C4=CC=C(C=C4Cl)S(C)(=O)=O)=O)=O</smiles> is A carbobicyclic compound that is bicyclo[3.2.1]oct-3-en-2-one which is substituted at positions 3 and 4 by 2-chloro-4-(methylsulfonyl)benzoyl and phenylthio groups, respectively. It is also related to or classified as organic sulfide  . It is also related to or classified as sulfone  . It is also related to or classified as carbobicyclic compound , cyclic ketone , aromatic ketone , monochlorobenzenes .


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=NC=C3</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=NC=C3</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a branched amino pentasaccharide comprising a linear sequence of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactosamine and beta-D-glucosamine residues linked (1->3), (1->4) and (1->4), with an N-acetyl-alpha-neuraminic acid residue linked (2->6) to the N-acetyl-beta-D-glucosamine residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC[C@H](C)C(=O)CC(C)C1CC1C[C@H]([C@@H](CC)C(=O)[O-])O</smiles> is the conjugate base of ketomycolic acid type-1 (XI). A class of mycolic acids characterized by the presence of a proximal trans-cyclopropyl group followed by a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.


The molecule <smiles>CC(=C)C(CCC(C)=O)CC([O-])=O</smiles> <smiles>CC(=C)C(CCC(C)=O)CC([O-])=O</smiles> is A 6-oxo monocarboxylic acid anion that is the conjugate base of 3-isopropenyl-6-oxoheptanoic acid; major species at pH 7.3. Its functional parent is heptanoate . It is also related to or classified as 6-oxo monocarboxylic acid anion .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)C=CC1=O</smiles> <smiles>CC\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)C=CC1=O</smiles> is conjugate base of (9R,13R)-12-oxophytodienoic acid. It is also related to or classified as oxo monocarboxylic acid anion .


The molecule <smiles>C(=O)(C(CCCCCCCC/C=C\CCCCCCCC)O)[O-]</smiles> <smiles>C(=O)(C(CCCCCCCC/C=C\CCCCCCCC)O)[O-]</smiles> is A 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxygondoic acid; major species at pH 7.3. It is also related to or classified as 2-hydroxy fatty acid anion  .


The molecule <smiles>C(CCCCCCC\C=C/C=C/[C@H](CCCCC)O)(=O)[O-]</smiles> <smiles>C(CCCCCCC\C=C/C=C/[C@H](CCCCC)O)(=O)[O-]</smiles> is A hydroxy fatty acid anion that is the conjugate base of 13(S)-HODE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as 13-HODE(1-)  .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A trisaccharide consisting of two alpha-L-rhamnose residues and an alpha-D-galactose residue in a linear (1->3), (1->2) sequence. It is also related to or classified as trisaccharide .


The molecule <smiles>S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C.[Na+].O</smiles> <smiles>S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C.[Na+].O</smiles> is Taurocholic acid sodium salt hydrate. It is also related to or classified as bile acid taurine conjugate .


The molecule <smiles>CC(C)C[C@@H](C(=O)[O-])NC(=O)[C@H](CC1=CN=CN1)[NH3+]</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Leu. Major species at pH 7.3. It is a tautomer of a His-Leu.


The molecule <smiles>CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.C(C[C@@H](C(=O)O)N)CN=C(N)N</smiles> is an organoammonium salt obtained by combining perindopril with one molar equivalent of L-arginine. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It contains a L-argininium(1+) and a perindopril(1-).


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C</smiles> is N-[(4R,7R,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(\CCCCCCC(C(=O)[O-])O)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCC(C(=O)[O-])O)=C\CCCCCCCC</smiles> is A 2-hydroxyoctadecenoate resulting from the deprotonation of the carboxy group of 2-hydroxyoleic acid; major species at pH 7.3. It is also related to or classified as 2-hydroxyoctadecenoate  .


The molecule <smiles>C(CCCCCCC\C=C/C=C/[C@@H](CCCCC)O)(=O)O</smiles> <smiles>C(CCCCCCC\C=C/C=C/[C@@H](CCCCC)O)(=O)O</smiles> is A 13-HODE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of 13(R)-HODE(1-) . It is also related to or classified as 13-HODE  .


The molecule <smiles>CC1=C(C=CC2=C1C=C(C#N)N2)CN3CCC(CC3)NC4=C5C=C(CC(F)(F)F)SC5=NC=N4</smiles> <smiles>CC1=C(C=CC2=C1C=C(C#N)N2)CN3CCC(CC3)NC4=C5C=C(CC(F)(F)F)SC5=NC=N4</smiles> is MI-463. It has the role of inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@]34CO4)O2)OC(=O)C)C)C</smiles> is a tetracyclic spiroepoxide which acts as an antifungal and protein synthesis inhibitor. It has a role as an antifungal agent, a protein synthesis inhibitor and an antineoplastic agent. It is an epoxide and an organic heterotetracyclic compound.


The molecule <smiles>C(CCC(=O)N)CC(CCS)S</smiles> is a dithiol and a monocarboxylic acid amide. It has a role as a human metabolite, a cofactor, a Saccharomyces cerevisiae metabolite and a mouse metabolite.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)CO</smiles> is an aryl beta-D-glucoside that is phloretin attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It is isolated from the leaves of the Chinese sweet tea Lithocarpus polystachyus and exhibits significant anti-hyperglycemic, anti-oxidative and anti-inflammatory properties. It has the role of antioxidant . It has the role of sweetening agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is phloretin . It is also related to or classified as aryl beta-D-glucoside , monosaccharide derivative , dihydrochalcones .


The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(NC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@@H]([C@@H](O[C@H]2[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)[C@H]([C@@H](CO)O2)O)O)[C@@H]([C@H]1O)O)CO</smiles> <smiles>[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(NC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@@H]([C@@H](O[C@H]2[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)[C@H]([C@@H](CO)O2)O)O)[C@@H]([C@H]1O)O)CO</smiles> is N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d18:1(4E)/16:0). It is also related to or classified as N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(d18:1(4E))  . It is also related to or classified as organic molecular entity .


The molecule <smiles>C(CCCCCCC\C=C/C=C/[C@@H](CCCCC)O)(=O)[O-]</smiles> <smiles>C(CCCCCCC\C=C/C=C/[C@@H](CCCCC)O)(=O)[O-]</smiles> is A 13-HODE(1-) that is the conjugate base of 13(R)-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 13-HODE(1-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)CC4=CC=C(C=C4)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)CC4=CC=C(C=C4)F</smiles> is LSM-39126. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> is A trisaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages. It has the role of epitope . It is also related to or classified as amino trisaccharide .


The molecule <smiles>COC1=CN=C2C=CC(=O)N3C2=C1C4=CC=CC=C43</smiles> is an indole alkaloid that is the 1-methoxy derivative of canthinone. Isolated from Ailanthus altissima and Leitneria floridana, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an indole alkaloid, an organic heterotetracyclic compound and an aromatic ether. It derives from a canthin-6-one.


The molecule <smiles>C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1</smiles> is a 3beta-hydroxy steroid resulting from the substitution of the 3beta-hydrogen of tomatidane by a hydroxy group. It is an azaspiro compound, an oxaspiro compound and a 3beta-hydroxy steroid. It derives from a hydride of a tomatidane.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an aminotrisaccharide consisting of two rhamnose residues and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>O(C1OC=C(C2C1C(O)(CC2)C)C(OC)=O)C3OC(C(O)C(O)C3O)CO</smiles> <smiles>O(C1OC=C(C2C1C(O)(CC2)C)C(OC)=O)C3OC(C(O)C(O)C3O)CO</smiles> is 5-Chloro-2-(4-(2-(2-hydroxyethoxy)ethyl)piperazin-1-yl)-N-(6-(3-methoxybenzamido)pyridin-3-yl)isonicotinamide. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>C(CCCCCCCCC)CCCCCCCC(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])=O</smiles> <smiles>C(CCCCCCCCC)CCCCCCCC(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])=O</smiles> is octadecanoyl-AMP(1-). It is also related to or classified as saturated fatty acyl-AMP(1-)  . It is also related to or classified as long-chain fatty acyl-AMP(1-)  .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\[C@H](/C=C\CCCCC)O)O</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\[C@H](/C=C\CCCCC)O)O</smiles> is A 13-HETE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of 13(S)-HETE(1-) . It is also related to or classified as 13-HETE  .


The molecule <smiles>CC1=C(SCCO1)C(=O)NC1=CC=CC=C1</smiles> <smiles>CC1=C(SCCO1)C(=O)NC1=CC=CC=C1</smiles> is an anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxylic acid. A fungicide for control of bunts and smuts that is normally used as a seed treatment. It has the role of EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as anilide  . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as enamide  . It is also related to or classified as oxacycle , organosulfur heterocyclic compound , anilide fungicide .


The molecule <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CCC(O)=O)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CCC(O)=O)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> is Glutamate conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>[O-]I=O</smiles> is a monovalent inorganic anion obtained by deprotonation of iodous acid. It is an iodine oxoanion and a monovalent inorganic anion. It is a conjugate base of an iodous acid.


The molecule <smiles>C1=CC2=C(C=C1O)NC=C2C(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-carboxylic acid with the anomeric hydroxy group of D-glucose. It has a role as a metabolite. It is an indolyl carbohydrate, an O-acyl carbohydrate and a D-glucoside. It derives from an indole-3-carboxylic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC</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=CC=C(C=C3)OC</smiles> is 1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C/C(=C/C=C(/C([O-])=O)\O)/C</smiles> <smiles>O=C/C(=C/C=C(/C([O-])=O)\O)/C</smiles> is A 6-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (2Z,4E)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoic acid. The major species at pH 7.3. It is also related to or classified as 6-oxo monocarboxylic acid anion .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\[C@H](/C=C\CCCCC)O)[O-]</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\[C@H](/C=C\CCCCC)O)[O-]</smiles> is A 13-HETE anion that is the conjugate base of 13(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 13-HETE(1-)  .


The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> is A pentasaccharide consisting of four rhamnose residues (one at the reducing end) and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has the role of epitope . It is also related to or classified as amino pentasaccharide .


The molecule <smiles>CN1CCN(CC1)C2CCN(CC2)C=3C=CC(=C(C3)OC)NC4=NC=C(/C(=N/C5=CC=CC=C5P(C)(C)=O)/N4)Cl</smiles> <smiles>CN1CCN(CC1)C2CCN(CC2)C=3C=CC(=C(C3)OC)NC4=NC=C(/C(=N/C5=CC=CC=C5P(C)(C)=O)/N4)Cl</smiles> is brigatinib. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O</smiles> is a tetrahydropterin, a member of biopterins and a diol. It has a role as a prosthetic group, a coenzyme, a nutraceutical and a human metabolite.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O</smiles> is a disaccharide consisting of beta-D-galactopyranose and D-glucitol joined by a 1->4 glycosidic bond. It is used as a laxative, as an excipient, and as replacement bulk sweetener in some low-calorie foods. It has a role as a laxative, an excipient and a cathartic.


The molecule <smiles>CC(=C)[C@@H](CCC(C)=O)CC([O-])=O</smiles> <smiles>CC(=C)[C@@H](CCC(C)=O)CC([O-])=O</smiles> is an optically active form of 3-isopropenyl-6-oxoheptanoate having (3S)-configuration. Its functional parent is (4S,7R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one . Its functional parent is (4R,7S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one . It is also related to or classified as 3-isopropenyl-6-oxoheptanoate  .


The molecule <smiles>CS(=O)(=O)NC1=CC([C@@H](O)CN)=C(F)C=C1</smiles> <smiles>CS(=O)(=O)NC1=CC([C@@H](O)CN)=C(F)C=C1</smiles> is A sulfonamide that is benzene substituted by (methylsulfonyl)amino, (1R)-2-amino-1-hydroxyethyl and fluoro groups at positions 1, 3 and 4, respectively. It is a selective agonist of alpha1A adrenoreceptor. It has the role of alpha-adrenergic agonist .  It is also related to or classified as sulfonamide  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as ethanolamines , primary amino compound .


The molecule <smiles>COC(=O)NCC1=CC(=CC=C1Cl)C(C)=NOCC1=NC(C)=CC=C1</smiles> <smiles>COC(=O)NCC1=CC(=CC=C1Cl)C(C)=NOCC1=NC(C)=CC=C1</smiles> is A member of the class of methylpyridines that is (6-methylpyridin-2-yl)methanol in which the hydroxy group is substituted by a [1-(4-chloro-3-{[(methoxycarbonyl)amino]methyl}phenyl)ethylidene]amino group.   It is also related to or classified as oxime O-ether  . It is also related to or classified as carbamate ester , methylpyridines , monochlorobenzenes .


The molecule <smiles>C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC(O)=O)=O)O)=C/[C@H](CCCCCO)O</smiles> <smiles>C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC(O)=O)=O)O)=C/[C@H](CCCCCO)O</smiles> is A prostaglandin E derivative that is prostaglandin E2 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. Its functional parent is prostaglandin E2 . It is a conjugate acid of 20-hydroxyprostaglandin E2(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as primary alcohol  . It is also related to or classified as prostaglandins E  . It is also related to or classified as triol .


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


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O</smiles> is a 17-oxo steroid that is estrone in which the hydrogen at position 2 has been replaced by a methoxy group. It has a role as a human metabolite and a mouse metabolite. It is a 3-hydroxy steroid, a 17-oxo steroid, an alicyclic ketone, a member of phenols and an aromatic ether. It derives from an estrone.


The molecule <smiles>C([C@@H](C(=O)[O-])N)C(=O)OP(=O)([O-])[O-]</smiles> is an L-alpha-amino acid anion arsing from deprotonation of the carboxy and phosphate OH groups of 4-phospho-L-aspartic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a L-aspartate(2-). It is a conjugate base of a 4-phospho-L-aspartic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)CO)CO)O)CO)O)O)O)O</smiles> is a linear amino heptasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues in a (2->6), (1->4), (1->3), (1->4), (1->3) and (1->4) sequence. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H]C(=O)CP(O)([O-])=O</smiles> <smiles>[H]C(=O)CP(O)([O-])=O</smiles> is an organophosphonate oxoanion that is the conjugate base of phosphonoacetaldehyde, arising from deprotonation of one of the two phosphonate OH groups; major species at pH 7.3. It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>NC(=O)NC[NH3+]</smiles> <smiles>NC(=O)NC[NH3+]</smiles> is conjugate acid of N-(aminomethyl)urea. It is a conjugate acid of N-(aminomethyl)urea . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C(CCCCCCCCCCCCC)CCCCCCCC(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])=O</smiles> <smiles>C(CCCCCCCCCCCCC)CCCCCCCC(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])=O</smiles> is docosanoyl-AMP(1-). It is also related to or classified as saturated fatty acyl-AMP(1-)  . It is also related to or classified as long-chain fatty acyl-AMP(1-)  .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O</smiles> is the conjugate base of prostaglandin E2; major species at pH 7.3. It has the role of oxytocic . It has the role of human metabolite . It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)S(=O)(=O)C)C(=O)CC4CC4)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)S(=O)(=O)C)C(=O)CC4CC4)CO</smiles> is LSM-39131. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched twelve-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end.  The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470. It is also related to or classified as oligosaccharide phosphate .


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O</smiles> is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the dipeptide L-alanyl-D-isoglutamine. It is also related to or classified as N-acetyl-beta-D-glycosaminyl glycopeptide .


The molecule <smiles>C([C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O</smiles> is a D-galactose 6-phosphate that is beta-D-galactofuranose in which the hydroxy group at position 6 has been converted into the corresponding dihydrogen phosphate derivative. It derives from a beta-D-galactofuranose.


The molecule <smiles>CC1=CC(=NN1)C(=O)O</smiles> is a memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a hydride of a 1H-pyrazole.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12</smiles> is an organophosphate oxoanion which is obtained from 2',3'-cyclic AMP by removal of a proton from the cyclic phosphate group. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 2',3'-cyclic nucleotide(1-)  .


The molecule <smiles>C1=CC=2C(C(=C1)C(F)(F)F)=NN(CC=3C=CC(=CC3Cl)F)C2C4=CC=C(C=C4)F</smiles> <smiles>C1=CC=2C(C(=C1)C(F)(F)F)=NN(CC=3C=CC(=CC3Cl)F)C2C4=CC=C(C=C4)F</smiles> is LX-623. It has the role of liver X receptor agonist . It is also related to or classified as organic molecular entity .


The molecule <smiles>C(CCCCCCCCCCC)CCCCCCCC(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])=O</smiles> <smiles>C(CCCCCCCCCCC)CCCCCCCC(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])=O</smiles> is icosanoyl-AMP(1-). It is also related to or classified as saturated fatty acyl-AMP(1-)  . It is also related to or classified as long-chain fatty acyl-AMP(1-)  .


The molecule <smiles>C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC([O-])=O)=O)O)=C/[C@H](CCCCCO)O</smiles> <smiles>C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC([O-])=O)=O)O)=C/[C@H](CCCCCO)O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is prostaglandin E2(1-) . It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO</smiles> is N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>C[C@@](CC1=CC(=C(C=C1OC)I)OC)([H])N.Cl</smiles> <smiles>C[C@@](CC1=CC(=C(C=C1OC)I)OC)([H])N.Cl</smiles> is (-)-2,5-dimethoxy-4-iodoamphetamine hydrochloride. It has the role of serotonergic agonist . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)[O-].CC(=O)[O-].[Cd+2]</smiles> <smiles>CC(=O)[O-].CC(=O)[O-].[Cd+2]</smiles> is cadmium acetate. It has the role of carcinogenic agent . It is also related to or classified as organic molecular entity .


The molecule <smiles>C(CS(=O)O)C(=O)O</smiles> is a monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is replaced by a sulfino group. It is a monocarboxylic acid and an organosulfinic acid. It is a conjugate acid of a 3-sulfinatopropionate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](OC([C@@H]4NC(=O)C)O)CO)O)CO)CO)O)O</smiles> is a linear amino tetrasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-galactosamine residues in a (2->3), (1->4) and (1->3) sequence. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>C[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1</smiles> <smiles>C[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1</smiles> is A tertiary ammonium ion that is the conjugate acid of ponatinib resulting from the protonation of the piperazine nitrogen. Major microspecies at pH 7.3. It is a conjugate acid of ponatinib . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12C[C@H](O)[C@]([H])([C@H](C)C(=O)CCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C</smiles> <smiles>[H][C@@]12C[C@H](O)[C@]([H])([C@H](C)C(=O)CCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C</smiles> is A C27-steroid that is cholesterol carrying a hydroxy group at position 16S and an oxo group at position 22. It has the role of plant metabolite . Its functional parent is (16S,22S)-dihydroxycholesterol .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 16beta-hydroxy steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as C27-steroid , cholestanoid .


The molecule <smiles>C(NC(OC)=O)C=1C(=CC=C(/C(=N\OCC=2N=C(C=CC2)C)/C)C1)Cl</smiles> <smiles>C(NC(OC)=O)C=1C(=CC=C(/C(=N\OCC=2N=C(C=CC2)C)/C)C1)Cl</smiles> is A (2-chloro-5-{N-[(6-methylpyridin-2-yl)methoxy]ethanimidoyl}benzyl)carbamate that has Z-configuation at the C=N bond of the oxime ether group. It is also related to or classified as methyl (2-chloro-5-{N-[(6-methylpyridin-2-yl)methoxy]ethanimidoyl}benzyl)carbamate  .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A tetrasaccharide comprising three alpha-D-mannose residues, all linked (1->2), with a beta-D-galactose residue also linked (1->4) to the reducing-end mannose residue. A Leishmania lipophosphoglycan capping tetrasaccharide. It is also related to or classified as tetrasaccharide  .


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)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=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3S,9R,10S)-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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> is A tetrasaccharide consisting of four 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages. It has the role of epitope . It is also related to or classified as tetrasaccharide  .


The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched twelve-membered oligosaccharide phosphate consisting of one galactose residue, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F653. It is also related to or classified as oligosaccharide phosphate .


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that consists of apigenin substituted by a 1,5-anhydro-D-glucitol moiety at position 6. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an apigenin. It is a conjugate acid of an isovitexin-7-olate.


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a tripeptide composed of L-phenylalanine, L-tyrosine and L-aspartic acid joined by peptide linkages. It has a role as a human urinary metabolite. It derives from a L-phenylalanine, a L-aspartic acid and a L-tyrosine.


The molecule <smiles>O(C12C3C4N(CC5(C(C4(C6C1C(OC(=O)C7=CC=CC=C7)C(O)(C6)C(OC)C2O)C(OC)CC5O)C3OC)COC)CC)C(=O)C</smiles> <smiles>O(C12C3C4N(CC5(C(C4(C6C1C(OC(=O)C7=CC=CC=C7)C(O)(C6)C(OC)C2O)C(OC)CC5O)C3OC)COC)CC)C(=O)C</smiles> is Aconitin cristallisat. Its functional parent is aconitane . It is also related to or classified as diterpene alkaloid .


The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-39121. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cl.CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1</smiles> <smiles>Cl.CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1</smiles> is the hydrochloride salt of ponatinib. It is a potent pan inhibitor of tyrosine kinases, active in all single resistance ABL kinase mutations including the T315l mutation. It is approved for the treatment of chronic myeloid leukemia. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>[C@H]1([C@@H]([C@H](CO[C@H]1C/C(=C/C(OCCCCCCCC([O-])=O)=O)/C)C/C=C/[C@H]([C@H](C)O)C)O)O</smiles> <smiles>[C@H]1([C@@H]([C@H](CO[C@H]1C/C(=C/C(OCCCCCCCC([O-])=O)=O)/C)C/C=C/[C@H]([C@H](C)O)C)O)O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of marinolic acid C. The major species at pH 7.3. It is also related to or classified as marilonates  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>Cc1ccc2ccccc2c1C</smiles> <smiles>Cc1ccc2ccccc2c1C</smiles> is A dimethylnaphthalene carrying methyl groups at positions 1 and 2. It is also related to or classified as dimethylnaphthalene .


The molecule <smiles>CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br</smiles> is a member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3-bromo-4-hydroxy-5-methylphenyl groups. A hydrophilic dye that is used as a pH indicator and to measure serum albumin concentrations. It has a role as an acid-base indicator, a dye and a two-colour indicator. It is a 2,1-benzoxathiole, an arenesulfonate ester, an organobromine compound, a sultone and a polyphenol.


The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N</smiles> is a beta-D-glucoside that is the 2-aminoethyl glycoside of the monosaccharide beta-D-glucopyranose. It is a beta-D-glucoside and a monosaccharide derivative.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylglycerol in which the 1- and 2-acyl groups are specified as palmitoyl and oleoyl respectively. Its functional parent is hexadecanoic acid . Its functional parent is oleic acid . It is a conjugate acid of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol(1-) . It is also related to or classified as phosphatidylglycerol  .


The molecule <smiles>O=C(C=1C=CC=CC1)N(C(=N)O)C=2C=CC=CC2</smiles> <smiles>O=C(C=1C=CC=CC1)N(C(=N)O)C=2C=CC=CC2</smiles> is benzoylphenylurea. It has the role of insecticide . It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1C2=C(OC=C1C3=CC=C(O)C=C3)C=C(OC)C=C2O[C@@H]4O[C@H]([C@H](C)[C@H]([C@H]4C)C)C</smiles> <smiles>O=C1C2=C(OC=C1C3=CC=C(O)C=C3)C=C(OC)C=C2O[C@@H]4O[C@H]([C@H](C)[C@H]([C@H]4C)C)C</smiles> is 7-O-methyl-5-O-alpha-L-rhamnopyranosylgenestein. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>ClC=1C(=O)C2=C(O)C=CC=C2[C@]3(C1C=C(OC3)C(=O)NC4=C(O)CCC4=O)O</smiles> <smiles>ClC=1C(=O)C2=C(O)C=CC=C2[C@]3(C1C=C(OC3)C(=O)NC4=C(O)CCC4=O)O</smiles> is (+)-Oryzanaphthopyran B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[C@](CC(N[C@@H](C([O-])=O)CCCNC(C[C@](CC([O-])=O)(C(=O)[O-])O)=O)=O)(CC([O-])=O)(O)C([O-])=O</smiles> <smiles>[C@](CC(N[C@@H](C([O-])=O)CCCNC(C[C@](CC([O-])=O)(C(=O)[O-])O)=O)=O)(CC([O-])=O)(O)C([O-])=O</smiles> is the structure is based on pmid:19138128. There is no evidence supporting the stereoconfiguration of the (R)-citryl group on N(2), so if you find evidence supporting it being (S) you are welcome to change the structure. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is estriol in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. It has the role of human urinary metabolite . Its functional parent is estriol . It is a conjugate acid of estriol 16-O-(beta-D-glucuronide)(1-) .   It is also related to or classified as phenols  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , 3-hydroxy steroid .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> is 1-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]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]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)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)NC(=O)NC3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide consisting of alpha-L-rhamnose and alpha-D-galactose linked via a 1->2 glycosidic bond. It is also related to or classified as glycosylgalactose .


The molecule <smiles>C[C@@]([H])(C(=O)[O-])O.[Na+]</smiles> <smiles>C[C@@]([H])(C(=O)[O-])O.[Na+]</smiles> is sodium L-lactate. It has the role of antimicrobial cosmetic preservative . It has the role of antimicrobial agent . It has the role of antimicrobial food preservative . It is also related to or classified as organic molecular entity .


The molecule <smiles>SCC(NC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C)C(O)=O</smiles> <smiles>SCC(NC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C)C(O)=O</smiles> is Cysteine conjugated cholic acid. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>C(CS(=O)(=O)O)C(=O)O</smiles> is a carboxyalkanesulfonic acid that is the C-sulfo derivative of propanoic acid. It has a role as a metabolite. It derives from a propionic acid.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)OCCCCCN)CO)NC(=O)C)NC(=O)C)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O</smiles> is a linear tetrasaccharide derivative consisting of N-acetyl-alpha-D-mannosaminyl, N-acetyl-alpha-L-fucosaminyl, N-acetyl-alpha-D-galactosaminyl and alpha-D-galactosyl residues linked sequentially (1->3), (1->3) and (1->4), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside.


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CCC</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CCC</smiles> is [(8S,9R,10R)-9-(4-pent-1-ynylphenyl)-6-propyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[NH3+][C@@H](C([O-])=O)CCCNC(C[C@](CC([O-])=O)(C(=O)[O-])O)=O</smiles> <smiles>[NH3+][C@@H](C([O-])=O)CCCNC(C[C@](CC([O-])=O)(C(=O)[O-])O)=O</smiles> is N(5)-[(S)-citryl]-D-ornithine(2-). Its functional parent is staphyloferrin A . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of estriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.   It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion , estrane conjugate .


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</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</smiles> is N-[(3S,9S,10R)-9-[(dimethylamino)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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=CC=CC=C5N3)(C(=O)OC)O</smiles> is an indole alkaloid cation that is the conjugate acid of (3R)-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a (3R)-3-hydroxy-2,3-dihydrotabersonine.


The molecule <smiles>C1=CC=C(C=C1)CC2CC(COC3=CC=CC=C3[N+]([O-])=O)OC2=O</smiles> <smiles>C1=CC=C(C=C1)CC2CC(COC3=CC=CC=C3[N+]([O-])=O)OC2=O</smiles> is 3BDO. It has the role of autophagy inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](C[C@@H](CC(C)(C)O)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C</smiles> is a hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 23 and 25 (with 1alpha,23S-configuration). An intermediate in the degradation pathway of 1alpha,25-(OH)2D3. It has a role as a human metabolite. It is a hydroxycalciol, a tetrol, a member of D3 vitamins and a hydroxy seco-steroid. It derives from a calciol.


The molecule <smiles>C1C[C@H](C=C[C@@H]1CC(=O)C(=O)O)O</smiles> is a tetrahydro-4-hydroxyphenylpyruvic acid with (1S,4R)-stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate.


The molecule <smiles>CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A hydroxypiperidine that is duvoglustat in which the amino hydrogen is replaced by an ethyl group. It is an inhibitor of alpha-glucosidase, an agonist of the glucose sensor SGLT3 and exhibits anti-HIV activity. It has the role of anti-HIV agent . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . Its functional parent is duvoglustat . It is also related to or classified as hydroxypiperidine , tertiary amino compound .


The molecule <smiles>OC=1C2=CC(=CC1)[C@@]3(C(=O)N[C@](C(N[C@H](C=4C=C(C=C(C42)O)O)C(O)=O)=O)([H])[C@@](O[C@H]5[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O5)([H])C=6C=C(Cl)C(=CC6)OC7=CC8=CC(=C7O)OC9=CC=C(C=C9Cl)C[C@]%10(NC(C(C%11=CC=C(O)C(OC%12=CC(O)=CC([C@@](NC%10=O)([H])C(=O)N[C@@]8([H])C(O)N3)=C%12)=C%11)N%13N=NC(CN%14C(=O)C(SCCCCCC)=C(SCCCCCC)C%14=O)=C%13)=O)[H])[H]</smiles> <smiles>OC=1C2=CC(=CC1)[C@@]3(C(=O)N[C@](C(N[C@H](C=4C=C(C=C(C42)O)O)C(O)=O)=O)([H])[C@@](O[C@H]5[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O5)([H])C=6C=C(Cl)C(=CC6)OC7=CC8=CC(=C7O)OC9=CC=C(C=C9Cl)C[C@]%10(NC(C(C%11=CC=C(O)C(OC%12=CC(O)=CC([C@@](NC%10=O)([H])C(=O)N[C@@]8([H])C(O)N3)=C%12)=C%11)N%13N=NC(CN%14C(=O)C(SCCCCCC)=C(SCCCCCC)C%14=O)=C%13)=O)[H])[H]</smiles> is (1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[[3,4-bis(hexylsulfanyl)-2,5-dioxopyrrol-1-yl]methyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent . It is also related to or classified as oligopeptide  .