The molecule <smiles>CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC</smiles> <smiles>CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC</smiles> is A triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by butyric acid. It has the role of antineoplastic agent . It has the role of prodrug . It has the role of protective agent . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of apoptosis inducer . Its functional parent is butyric acid . It is also related to or classified as triglyceride  . It is also related to or classified as butyrate ester  .


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)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CCC=C(C)C)CO)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol. It is a conjugate base of an alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol.


The molecule <smiles>C1=CC(=CC=C1C(=O)NCCC(=O)[O-])N=NC2=CC(=C(C=C2)[O-])C(=O)O.O.O.[Na+].[Na+]</smiles> is the dihydrate of the disodium salt of balsalazide. A prodrug, releasing the anti-inflammatory 5-aminosalicylic acid (mesalazine) in the large intestine, it is used in the treatment of ulcerative colitis. It has a role as a gastrointestinal drug, an anti-ulcer drug and a non-steroidal anti-inflammatory drug. It is an organic sodium salt and a hydrate. It contains a balsalazide(2-). It derives from a balsalazide.


The molecule <smiles>[11B]</smiles> <smiles>[11B]</smiles> is the stable isotope of boron with relative atomic mass 11.009306, 80.1 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as boron atom  .


The molecule <smiles>CN(CCC([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)n1ccc(=O)[nH]c1=O)C(N)=[NH2+]</smiles> <smiles>CN(CCC([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)n1ccc(=O)[nH]c1=O)C(N)=[NH2+]</smiles> is conjugate acid of deaminohydroxyblasticidin S having an anionic carboxy group and protonated primary amino and guanidino groups; major species at pH 7.3. It is a conjugate acid of deaminohydroxyblasticidin S . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCCCCCCC(O)CC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(O)CC(O)=O</smiles> is 3-hydroxyoctadecanoic acid. It is a conjugate acid of 3-hydroxyoctadecanoate . It is also related to or classified as hydroxyoctadecanoic acid , 3-hydroxy monocarboxylic acid .


The molecule <smiles>[O-]C(=O)\C=C\C=C\C1=CC(=[N+]=[N-])C(=O)C=C1</smiles> <smiles>[O-]C(=O)\C=C\C=C\C1=CC(=[N+]=[N-])C(=O)C=C1</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-diazoavenalumic acid resulting from the deprotonation of the carboxy group; Major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cccc3[C@@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cccc3[C@@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of sennosides that is rel-(9R,9'R)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid which is substituted by hydroxy groups at positions 4 and 4', by beta-D-glucopyranosyloxy groups at positions 5 and 5', and by oxo groups at positions 10 and 10'. The exact stereochemisty at positions 9 and 9' is not known - it may be R,R (as shown) or S,S. It is also related to or classified as oxo dicarboxylic acid , sennosides .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl</smiles> is a carbamate ester obtained by the formal condensation of the hydroxy group of 17beta-estradiol with the carboxy group of bis(2-chloroethyl)carbamic acid. It has a role as an antineoplastic agent, an alkylating agent and a radiation protective agent. It is a carbamate ester, a 17beta-hydroxy steroid and an organochlorine compound. It derives from a 17beta-estradiol.


The molecule <smiles>CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[Br-]</smiles> is an organic bromide salt of butylscopolamine. It is an antispasmodic drug which can relieve painful stomach cramps (including those linked with irritable bowel syndrome), bladder and menstrual cramps. It has a role as a muscarinic antagonist and an antispasmodic drug. It is an organic bromide salt and a quaternary ammonium salt. It contains a butylscopolamine.


The molecule <smiles>C=1(C(=CC(=CN1)C)C([O-])=O)C=2NC([C@](N2)(C)C(C)C)=O.[NH4+]</smiles> <smiles>C=1(C(=CC(=CN1)C)C([O-])=O)C=2NC([C@](N2)(C)C(C)C)=O.[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazapic with 1 mol eq. of ammonia. It is also related to or classified as ammonium salt .


The molecule <smiles>Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O</smiles> <smiles>Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O</smiles> is A hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7. It has been isolated from the leaves of Myrica rubra and other plants. It has the role of geroprotector . It has the role of antioxidant . It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of cyclooxygenase 1 inhibitor . It has the role of plant metabolite . It has the role of food component . It is a conjugate acid of myricetin(1-) .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as hexahydroxyflavone .


The molecule <smiles>C(/C=C\CCCCCCCCCCC)=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>C(/C=C\CCCCCCCCCCC)=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is (2E,4Z)-hexadecadi-2,4-enoyl-CoA(4-). It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-)  . It is also related to or classified as (2E,4Z)-dienoyl-CoA(4-)  .


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)CC3CCCCC3</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)CC3CCCCC3</smiles> is N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cccc3C(C4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cccc3C(C4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A diastereoisomeric mixture containing sennoside A and sennoside B that is used as a laxative and cathartic. Its components are found in senna (Senna alexandrina, also known as Cassia angustifolia), where sennoside A and sennoside B are present in equal amounts, and in rhubarbs (Rheum rhabarbarum), where sennoside A predominates. It has the role of laxative . It has the role of cathartic . It is also related to or classified as diastereoisomeric mixture .


The molecule <smiles>S([C@@]12N(C(=O)[C@@H](SC)N(C1=O)C)[C@@H]3[C@@H](O)C=CC=C3C2)C</smiles> <smiles>S([C@@]12N(C(=O)[C@@H](SC)N(C1=O)C)[C@@H]3[C@@H](O)C=CC=C3C2)C</smiles> is Dehydroxymethylbis(dethio)bis(methylthio)gliotoxin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=C(C=O)C(C)(C)CC=C1</smiles> <smiles>CC1=C(C=O)C(C)(C)CC=C1</smiles> is A monoterpenoid formally derived from beta-cyclocitral by dehydrogenation. Its functional parent is beta-cyclocitral . It is also related to or classified as monoterpenoid .


The molecule <smiles>C1C2CC3CC1CC(C2)(C3)N</smiles> is a member of the class of adamantanes that is used as an antiviral and antiparkinson drug. It has a role as an antiviral drug, an antiparkinson drug, a dopaminergic agent, an analgesic, a NMDA receptor antagonist and a non-narcotic analgesic. It is a primary aliphatic amine and a member of adamantanes. It is a conjugate base of an adamantan-1-aminium. It derives from a hydride of an adamantane.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)[O-])/C)/C)/C)/C)/C)/C)C</smiles> is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 7 prenyl units; major species at pH 7.3. It is a conjugate base of a 3,4-dihydroxy-5-all-trans-heptaprenylbenzoic acid.


The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)CCC([O-])=O</smiles> <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)CCC([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>Nc1cccc(c1)S(O)(=O)=O</smiles> <smiles>Nc1cccc(c1)S(O)(=O)=O</smiles> is 3-aminobenzenesulfonic acid. It is a conjugate acid of 3-aminobenzenesulfonate . It is also related to or classified as aminobenzenesulfonic acid .


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(OC=4C=CC=CC4C3)NC1=O)C=5C(O)=CC=CC5C2)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(OC=4C=CC=CC4C3)NC1=O)C=5C(O)=CC=CC5C2)C</smiles> is Spirobrocazine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O</smiles> is a polyprenyl glycosyl phosphate consisting of beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-).


The molecule <smiles>[H+].[H+].C1CCCN(CCC1)CCN=C(N)N.[O-]S(=O)(=O)[O-]</smiles> is a organic sulfate salt obtained from guanethidine and sulfuric acid in a 1:1 ratio. It has a role as an antihypertensive agent. It contains a guanethidine.


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C)[C@H](C)CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C)[C@H](C)CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O</smiles> is A mogroside that is mogrol in which the hydroxyl hydrogen at position 24 has been replaced by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl group. It has the role of plant metabolite . It has the role of bacterial xenobiotic metabolite . Its functional parent is mogrol . Its functional parent is beta-D-Glcp-(1->6)-beta-D-Glcp .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as mogroside , disaccharide derivative .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(=C2C(=C(C=C1C(=O)C)C)O[C@@]3([C@](C2)(C(O[C@@H]3C)=O)CC4=C(C(=CC(=C4O)C(C)=O)C)O)O)O</smiles> <smiles>C1(=C2C(=C(C=C1C(=O)C)C)O[C@@]3([C@](C2)(C(O[C@@H]3C)=O)CC4=C(C(=CC(=C4O)C(C)=O)C)O)O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as polyketide  . It is also related to or classified as resorcinols .


The molecule <smiles>C1C[C@H](C[C@@]2([C@@]1([C@@]([C@@](C=C2)(/C=C/C)[H])(\C(\[O-])=C/3\C(N[C@H](C3=O)CO)=O)C)[H])[H])C</smiles> <smiles>C1C[C@H](C[C@@]2([C@@]1([C@@]([C@@](C=C2)(/C=C/C)[H])(\C(\[O-])=C/3\C(N[C@H](C3=O)CO)=O)C)[H])[H])C</smiles> is an organic anion resulting from the deprotonation of the enol moiety of trichosetin. It has the role of antibacterial agent . It has the role of phytotoxin . It is also related to or classified as organic anion .


The molecule <smiles>C[C@@H]1[C@@H](O)[C@@H]2\C=C(C)\C(=O)c3c(O)c(C)c(O)c4C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2=O)=CC(=O)c34</smiles> <smiles>C[C@@H]1[C@@H](O)[C@@H]2\C=C(C)\C(=O)c3c(O)c(C)c(O)c4C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2=O)=CC(=O)c34</smiles> is Rifamycin Z. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)\\C)C)O)OC</smiles> is a 19-membered macrocyle that is geldanamycin in which the methoxy group attached to the benzoquinone moiety has been replaced by a 2-(N,N-dimethylamino)ethylamino group. It has a role as a Hsp90 inhibitor. It is a secondary amino compound, a tertiary amino compound, an ansamycin, a member of 1,4-benzoquinones and a carbamate ester. It derives from a geldanamycin.


The molecule <smiles>C[C@@H](O)[C@H](O)C1CNc2nc(N)[nH]c(=O)c2N1</smiles> <smiles>C[C@@H](O)[C@H](O)C1CNc2nc(N)[nH]c(=O)c2N1</smiles> is tetrahydrodictyopterin. It has the role of prosthetic group . It is also related to or classified as 5,6,7,8-tetrahydrobiopterin  .


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C</smiles> is a 3beta-sterol having a 5alpha-ergostane skeleton with double bonds at C-6, C-9(11), C-22 and C-25 and a peroxy group between positions 5 and 8. An antineoplastic agent isolated from Okinawan sponge of the genus Axinyssa. It has a role as a metabolite and an antineoplastic agent. It is an organic peroxide, an organic heterotetracyclic compound, a secondary alcohol and a 3beta-sterol. It derives from a hydride of a 5alpha-ergostane.


The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O</smiles> <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as steroid acid anion .


The molecule <smiles>[O-]C(=O)CCCCC1CCSS1</smiles> <smiles>[O-]C(=O)CCCCC1CCSS1</smiles> is A thia fatty acid anion that is the conjugate base of lipoic acid; major species at pH 7.3. It has the role of human metabolite . It has the role of fundamental metabolite . Its functional parent is octanoate . It is also related to or classified as thia fatty acid anion .


The molecule <smiles>C1C[C@H](C[C@@]2([C@@]1([C@@]([C@@](C=C2)(/C=C/C)[H])(\C(\[O-])=C/3\C(N([C@H](C3=O)CO)C)=O)C)[H])[H])C</smiles> <smiles>C1C[C@H](C[C@@]2([C@@]1([C@@]([C@@](C=C2)(/C=C/C)[H])(\C(\[O-])=C/3\C(N([C@H](C3=O)CO)C)=O)C)[H])[H])C</smiles> is an organic anion resulting from the deprotonation of the enol moiety of equisetin. Major species at pH 7.3. It has the role of quorum sensing inhibitor . It is also related to or classified as organic anion .


The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 14-methylpentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as nucleoside  .


The molecule <smiles>C[C@@H]1C[C@@H](C[C@@H]([C@]12CC[C@H](C2)C(=C)C)C=O)O</smiles> is a vetispirane sesquiterpenoid that consists of (2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane bearing a formyl substituent at position 6. It has a role as an antifungal agent and a phytoalexin.


The molecule <smiles>C(CCN)C[C@H](C(=O)[O-])N</smiles> is an optically active form of lysinate having D-configuration. It has a role as a bacterial metabolite and a fungal metabolite. It is a conjugate base of a D-lysine. It is an enantiomer of a L-lysinate.


The molecule <smiles>NC(=O)CCCCC1CCSS1</smiles> <smiles>NC(=O)CCCCC1CCSS1</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of lipoic acid with ammonia. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is lipoic acid . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as dithiolanes .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)OCCS</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)OCCS</smiles> is A glycoside that consists of 2-sulfanylethyl beta-D-glucoside having an alpha-L-rhamnosyl residue at the 3-position. It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>[Na+].[Na+].[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP([O-])([O-])=O</smiles> <smiles>[Na+].[Na+].[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP([O-])([O-])=O</smiles> is an organic sodium salt which is the disodium salt of estramustine phosphate. It is also related to or classified as organic sodium salt .


The molecule <smiles>OC[C@@H]1[C@@]2(N(C=3C([C@@]42[C@H]5N(CC4)C\C(\[C@@]1(C5)[H])=C\C)=CC=CC3)C(C)=O)[H]</smiles> <smiles>OC[C@@H]1[C@@]2(N(C=3C([C@@]42[C@H]5N(CC4)C\C(\[C@@]1(C5)[H])=C\C)=CC=CC3)C(C)=O)[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H26N2O2, isolated from several species of Strychnos. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as acetamides , organic heteropentacyclic compound , tertiary amino compound , monoterpenoid indole alkaloid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=C(C=C4)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=C(C=C4)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]cyclopentanecarboxamide. 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)OC[C@@H](C(=O)O)N)NC(=O)C)O)O)O</smiles> is the L-alpha-amino acid that is N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>CC1=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O</smiles> <smiles>CC1=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O</smiles> is Stenbolone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C[C@H](CCCC(C)CCCC(C)CCCC(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (2R)-pristanoyl-CoA; major species at pH 7.3 It is a conjugate base of a (2R)-pristanoyl-CoA.


The molecule <smiles>CN(C)CCC(=O)O</smiles> is a beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a dimethylamino group. It is a tertiary amino compound and a beta-amino acid. It derives from a N-methyl-beta-alanine.


The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is methyl 2-O-alpha-L-fucopyranosyl-beta-D-galactoside.  It is also related to or classified as beta-D-galactoside  . It is also related to or classified as methyl glycoside , disaccharide derivative .


The molecule <smiles>CC(C)CCCCCCCCCCCC([O-])=O</smiles> <smiles>CC(C)CCCCCCCCCCCC([O-])=O</smiles> is A methyl-branched fatty acid anion that is the conjugate base of isopentadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  .  It is also related to or classified as fatty acid anion 15:0  . It is also related to or classified as methyl-branched fatty acid anion , saturated fatty acid anion .


The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)F)C</smiles> is a 3-oxo-Delta(1),Delta(4)-steroid that is 16beta-methylpregna-1,4-diene-3,20-dione bearing hydroxy groups at the 11beta and 17alpha positions, fluorine at position 9, and a chlorine substituent at position 21. It is used as its 17alpha-propionate ester to treat various skin disorders, including exzema and psoriasis. It has a role as an anti-inflammatory drug and a SMO receptor agonist. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid and a tertiary alpha-hydroxy ketone.


The molecule <smiles>O1[C@@H](OC2=CC=3OCC(C(=O)C3C=C2)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> <smiles>O1[C@@H](OC2=CC=3OCC(C(=O)C3C=C2)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> is Dihydrodaidzein 7-O-glucuronide. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,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>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O</smiles> is a lysophosphatidylethanolamine zwitterion 16:0 obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine. It is a lysophosphatidylethanolamine zwitterion 16:0 and a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>O=C1N[C@](O)(C(OC)=N[C@]1(OC)C(C)C)[C@H](O)C2=CC=CC=C2</smiles> <smiles>O=C1N[C@](O)(C(OC)=N[C@]1(OC)C(C)C)[C@H](O)C2=CC=CC=C2</smiles> is Terezine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7, 2' and 4' , a methoxy group at position 5 and a (2S)-5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl group at position 8 respectively. It has a role as an anti-inflammatory agent, an antioxidant and a plant metabolite. It is a trihydroxyflavanone, a monomethoxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.


The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C\\C3=CC=[N+](C4=CC=CC=C34)C</smiles> is a cationic C1 cyanine dye having 3-methylbenzothiazolium-2-yl and 1-methylquinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion and a quinolinium ion.


The molecule <smiles>C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]1O</smiles> <smiles>C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]1O</smiles> is pentacation of gentamycin C1a. It is a conjugate acid of gentamycin C1a . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[NH3+][C@H](COP([O-])([O-])=O)Cc1c[nH]cn1</smiles> <smiles>[NH3+][C@H](COP([O-])([O-])=O)Cc1c[nH]cn1</smiles> is conjugate base of L-histidinol phosphate having an anionic phosphate and a catoinic amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .


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)C(=O)CC)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)C(=O)CC)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-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>OC[C@H]1O[C@@H](Oc2cccc3[C@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cccc3[C@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of sennosides that is (9R,9'S)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid which is substituted by hydroxy groups at positions 4 and 4', by beta-D-glucopyranosyloxy groups at positions 5 and 5', and by oxo groups at positions 10 and 10'. It is also related to or classified as oxo dicarboxylic acid , sennosides .


The molecule <smiles>S1SS[C@]23N([C@@H]4C[C@@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C2)OC(=O)C)OC(=O)C)C([C@@](S1)(N(C)C3=O)CO)=O</smiles> <smiles>S1SS[C@]23N([C@@H]4C[C@@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C2)OC(=O)C)OC(=O)C)C([C@@](S1)(N(C)C3=O)CO)=O</smiles> is TAN-1496 E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C1O[C@H]([C@@H](NC(=O)[C@@H](O)[C@H]2O[C@](O)([C@H](C)N[C@H]2CC(=O)N)C)CC(C)C)CC=3C1=C(O)C=CC3</smiles> <smiles>O=C1O[C@H]([C@@H](NC(=O)[C@@H](O)[C@H]2O[C@](O)([C@H](C)N[C@H]2CC(=O)N)C)CC(C)C)CC=3C1=C(O)C=CC3</smiles> is Bacilosarcin B. 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]1[C@@H]2C3=C([C@H](O1)C)C(=C4C(=O)C[C@]5(C6=C7C8=C([C@H](O[C@@H]([C@H]8O5)C)C)C(=C9C7=C(C3=C46)[C@@](O2)(CC9=O)O)[O-])O)O</smiles> is a phenolate anion obtained by deprotonation of one of the two phenolic hydroxy groups of xanthoaphin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthoaphin.


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)C(F)(F)F</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)C(F)(F)F</smiles> is 1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=CC=C1)N2C(=O)N(N=N2)C)COC3=NN(C=C3)C4=CC=C(C=C4)Cl</smiles> is a member of the class of tetrazoles that is 1-methyl-4-phenyltetrazole in which the phenyl group has been substituted at positions 2 and 3 by [1-(p-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl and methyl groups, respectively. A quinone outside inhibitor, it is a fungicide that can be used to control a broad range of diseases, including Septoria leaf blotch in wheat. It has a role as an antifungal agrochemical and a quinone outside inhibitor. It is a member of tetrazoles, a pyrazole pesticide and a member of monochlorobenzenes.


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of 5-oxo-ETE, obtained by deprotonation of the carboxy group.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as oxo-ETE anion , oxo fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of linoleic acid. It has the role of mouse metabolite . Its functional parent is coenzyme A . It is a conjugate acid of linoleoyl-CoA(4-) . It is also related to or classified as octadecadienoyl-CoA  . It is also related to or classified as linoleoyl bioconjugate  .


The molecule <smiles>C=1(C(=CC(=CN1)C)C([O-])=O)C=2NC([C@](N2)(C)C(C)C)=O</smiles> <smiles>C=1(C(=CC(=CN1)C)C([O-])=O)C=2NC([C@](N2)(C)C(C)C)=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazapic. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[H]C(=O)\C=C\C(C)=C\C=C\C=C(C)\C=C\C([H])=O</smiles> <smiles>[H]C(=O)\C=C\C(C)=C\C=C\C=C(C)\C=C\C([H])=O</smiles> is A 1,12-dialdehyde compound having double bonds in the 2-, 4-, 6-, 8-, and 10-positions and methyl substituents in the 4- and 9-positions.  It is also related to or classified as enal  . It is also related to or classified as dialdehyde , apo carotenoid .


The molecule <smiles>CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Cl)C=C1</smiles> <smiles>CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Cl)C=C1</smiles> is A carbohydrazide obtained by formal condensation of the carboxy group of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid with the amino group of 1-aminopiperidine. It is a potent and selective cannabinoid receptor 1 (CB1R) antagonist. Besides its antagonistic properties, numerous studies have shown that, at micromolar concentrations rimonabant behaves as an inverse agonist at CB1 receptors. The drug was the first selective CB1 antagonist/inverse agonist introduced into clinical practice to treat obesity and metabolic-related disorders. It was later withdrawn from market due to CNS-related adverse effects including depression and suicidal ideation. It has the role of appetite depressant . It has the role of CB1 receptor antagonist . It has the role of anti-obesity agent . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as carbohydrazide  . It is also related to or classified as pyrazoles , amidopiperidine , monochlorobenzenes .


The molecule <smiles>C=1(C(=C(C(=CC1C(=O)C)C)O)C)O</smiles> <smiles>C=1(C(=C(C(=CC1C(=O)C)C)O)C)O</smiles> is clavatol. It is also related to or classified as polyketide  . It is also related to or classified as resorcinols .


The molecule <smiles>CC(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>CC(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 1'- and 6'-positions. It has the role of food colouring . It is also related to or classified as enone  . It is also related to or classified as apo carotenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate.


The molecule <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1CC2=C(O)C=C(OC/C=C/C)C=C2)=O)CC(C)C)C)CC3=CC=C(OCC=C=C)C=C3)CC(C)C)C</smiles> <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1CC2=C(O)C=C(OC/C=C/C)C=C2)=O)CC(C)C)C)CC3=CC=C(OCC=C=C)C=C3)CC(C)C)C</smiles> is (E)-pseudoxylallemycin F. Its functional parent is alpha-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)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C2=CC=CC=C2C(=C1C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)O</smiles> is a menaquinol having a side chain composed of nine isoprenoid units. It has a role as an electron donor.


The molecule <smiles>CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N</smiles> <smiles>CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N</smiles> is linamarin. Its functional parent is 2-hydroxy-2-methylpropanenitrile . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>O=C(O)/C=C/C=C\[C@@H](O)CCCCCCCCCCCCCCCC</smiles> <smiles>O=C(O)/C=C/C=C\[C@@H](O)CCCCCCCCCCCCCCCC</smiles> is Pantheric acid A. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>O=C1C2=C(C=3C=CC(=C4C3[C@@]1(OC[C@H]4OC)OC)C)CCCC2(C)C</smiles> <smiles>O=C1C2=C(C=3C=CC(=C4C3[C@@]1(OC[C@H]4OC)OC)C)CCCC2(C)C</smiles> is Aspergiloid B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)N)O)O)O</smiles> is a heparan sulfate having an alpha-D-glucosaminyl residue at the non-reducing end. The heparan sulfate part consists of a variably sulfated repeating disaccharide unit. It has a role as a mouse metabolite. It is a member of heparan sulfates and a heparan alpha-D-glucosaminide. It is a conjugate acid of a heparan sulfate alpha-D-glucosaminide polyanion.


The molecule <smiles>O=C1N(C(=O)[C@]2(NC(=O)N(N=C2N1C)C)CC(=O)C)C</smiles> <smiles>O=C1N(C(=O)[C@]2(NC(=O)N(N=C2N1C)C)CC(=O)C)C</smiles> is Pyrizinostatin. Its functional parent is alpha-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)CC3=CC=CC=C3</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)CC3=CC=CC=C3</smiles> is (3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)O)NC(=O)CCC(=O)O</smiles> is a N-acyl-L-glutamic acid and a tricarboxylic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a N-(3-carboxylatopropanoyl)-L-glutamate(3-).


The molecule <smiles>[NH3+][C@H](CO)Cc1c[nH]cn1</smiles> <smiles>[NH3+][C@H](CO)Cc1c[nH]cn1</smiles> is an ammonium ion that is the conjugate acid of L-histidinol arising from protonation of the primary amino function; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of L-histidinol . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C=1(C(=CC(=CN1)C)C([O-])=O)C=2NC([C@@](N2)(C)C(C)C)=O.[NH4+]</smiles> <smiles>C=1(C(=CC(=CN1)C)C([O-])=O)C=2NC([C@@](N2)(C)C(C)C)=O.[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazapic with 1 mol eq. of ammonia. It is also related to or classified as ammonium salt .


The molecule <smiles>Cn1ccc(=O)c(c1)C(N)=O</smiles> <smiles>Cn1ccc(=O)c(c1)C(N)=O</smiles> is A member of the class of 4-pyridones that is 4-pyridone substituted with a carboxamide group at C-3 and a methyl group at N-1. It has the role of mouse metabolite . It is also related to or classified as 4-pyridones , methylpyridines , pyridinecarboxamide .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O</smiles> is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a hydroxymethyl group. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of S-(hydroxymethyl)glutathione(1-) . It is also related to or classified as S-substituted glutathione  .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1SC(CCCCCCCS(C)=O)=NOS(O)(=O)=O)O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1SC(CCCCCCCS(C)=O)=NOS(O)(=O)=O)O)O)O)CO</smiles> is an alkylglucosinolic acid that is 1-thio-beta-D-glucose in which the anomeric sulfanyl hydrogen has been replaced by a 8-(methanesulfinyl)-N-(sulfooxy)octanimidoyl group. It has the role of plant metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as glucosinolic acid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCCCC)O)O</smiles> is a C20 phytoceramide in which the ceramide N-acyl group is specified as octacosanoyl. It is a C20 phytoceramide and a N-(ultra-long-chain-acyl)-sphingoid base.


The molecule <smiles>S1[C@@]23N([C@@H]4[C@@H](OC(=O)C)C=CC=C4C2)C([C@]1(N(C)C3=O)CO)=O</smiles> <smiles>S1[C@@]23N([C@@H]4[C@@H](OC(=O)C)C=CC=C4C2)C([C@]1(N(C)C3=O)CO)=O</smiles> is 6-acetylmonodethiogliotoxin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#18-CoA; major species at pH 7.3. It is a conjugate base of an oscr#18-CoA.


The molecule <smiles>Cn1cc(ccc1=O)C(N)=O</smiles> <smiles>Cn1cc(ccc1=O)C(N)=O</smiles> is A pyridone that is 2-pyridone substituted with a carboxamide group at C-5 and a methyl group at N-1. It has the role of metabolite . It has the role of mouse metabolite . It is also related to or classified as methylpyridines , pyridinecarboxamide , pyridone .


The molecule <smiles>COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c([O-])c1O</smiles> <smiles>COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c([O-])c1O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[H][N+]([H])([H])[Ru--](O[Ru-3]([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H])(O[Ru-3]([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H]</smiles> <smiles>[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[H][N+]([H])([H])[Ru--](O[Ru-3]([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H])(O[Ru-3]([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H]</smiles> is ruthenium red. It has the role of TRP channel blocker . It has the role of ryanodine receptor modulator . It is also related to or classified as ruthenium coordination entity .


The molecule <smiles>[Gd+3].OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> <smiles>[Gd+3].OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is gadopentetate. It has the role of MRI contrast agent . It is also related to or classified as gadolinium coordination entity .


The molecule <smiles>O=C=NC1CCC(CC1)CC1CCC(CC1)N=C=O</smiles> <smiles>O=C=NC1CCC(CC1)CC1CCC(CC1)N=C=O</smiles> is A diisocyanate consisting of dicyclohexylmethane with two isocyanate groups at the 4- and 4'-positions. It has the role of allergen . It is also related to or classified as diisocyanate .


The molecule <smiles>O=C1OC(CC=2C1=C(OC)C3=C(O)C=C(OC)C(=C3C2)C4=C(OC)C=C(O)C=5C4=CC=6CC(CC(=O)O)OC(C6C5OC)=O)CC(=O)O</smiles> <smiles>O=C1OC(CC=2C1=C(OC)C3=C(O)C=C(OC)C(=C3C2)C4=C(OC)C=C(O)C=5C4=CC=6CC(CC(=O)O)OC(C6C5OC)=O)CC(=O)O</smiles> is Asteromine. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[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)C)O)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched heptasaccharide derivative consisting of two repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc (joined by a (1->3)-linkage) with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It is a glucosamine oligosaccharide and a heptasaccharide derivative.


The molecule <smiles>CNC1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl</smiles> is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by m-(trifluoromethyl)phenyl, chloro, and methylamino groups, respectively. A pre-emergence herbicide used to control grasses and broad-leafed weeds in a variety of crops. Not approved for use within the European Union. It has a role as a carotenoid biosynthesis inhibitor, a herbicide and an agrochemical. It is a pyridazinone, a member of (trifluoromethyl)benzenes, an organochlorine compound and a secondary amino compound.


The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a heptadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent . It is also related to or classified as nucleoside  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C</smiles> is A 3beta-sterol having the structure of cholesterol with a methylene group at C-24. It has the role of mouse metabolite . Its functional parent is cholesterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>CC(=O)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>CC(=O)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 13-position. It is also related to or classified as enone  . It is also related to or classified as apo carotenoid .


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


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCC2=CC=C(C=C2)C3=CC=CC=C3)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-([1,1'-biphenyl]-4-yl)hexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.


The molecule <smiles>OC(=O)CS(O)(=O)=O</smiles> <smiles>OC(=O)CS(O)(=O)=O</smiles> is A carboxyalkanesulfonic acid that is the C-sulfo derivative of acetic acid. It has the role of Escherichia coli metabolite . Its functional parent is acetic acid . It is a conjugate acid of sulfonatoacetate . It is also related to or classified as carboxyalkanesulfonic acid .


The molecule <smiles>C1=CC(=CC=C1C2C(OC3=CC(=CC(=C3C2=O)O)O)O)O</smiles> is a hydroxyisoflavanone that is 2,3-dihydrogenistein with a hydroxy substituent at position 2. It derives from a genistein. It is a conjugate acid of a 2-hydroxy-2,3-dihydrogenistein-7-olate.


The molecule <smiles>C([C@H](CC1=CC=CC=C1)N)O</smiles> <smiles>C([C@H](CC1=CC=CC=C1)N)O</smiles> is an amino alcohol resulting from the formal reduction of the carboxy group of L-phenylalanine to the corresponding alcohol. It is also related to or classified as primary alcohol  . It is also related to or classified as amino alcohol , amphetamines , primary amino compound .


The molecule <smiles>[C@@]12([C@H](CCC=C1C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)[O-])O)O)C)OC([C@H](CC)C)=O)[H]</smiles> <smiles>[C@@]12([C@H](CCC=C1C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)[O-])O)O)C)OC([C@H](CC)C)=O)[H]</smiles> is A hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of mevinic acid. The major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidylcholine 32:0 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl). A synthetic phospholipid used in liposomes and lipid bilayers to study biological membranes. It is also a major constituent of pulmonary surfactants. It has a role as a surfactant and a mouse metabolite. It is a phosphatidylcholine 32:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4(CCCCC4)O)O</smiles> is a 3-hydroxyacyl-CoA having (1-hydroxycyclohexyl)acetyl as the S-acyl group. It derives from a (1-hydroxycyclohexyl)acetic acid and a coenzyme A. It is a conjugate acid of a (1-hydroxycyclohexyl)acetyl-CoA(4-).


The molecule <smiles>C[C@H](CCC(C(C)CO)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a 26-hydroxy steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>C([C@H](CC1=CC=CC=C1)NC(=O)C=2C=CC=CC2)(=O)O</smiles> <smiles>C([C@H](CC1=CC=CC=C1)NC(=O)C=2C=CC=CC2)(=O)O</smiles> is an N-acyl-L-phenylalanine that is L-phenylalanine in which one of the hydrogens of the amino group has been replaced by a benzoyl group. It is a conjugate acid of N-benzoyl-L-phenylalaninate . It is also related to or classified as N-acyl-L-phenylalanine  . It is also related to or classified as 2-(benzoylamino)-3-phenylpropanoic acid  .


The molecule <smiles>C12=CC(CC(C1(CC(CC2)C(=C)C)C)C)O</smiles> <smiles>C12=CC(CC(C1(CC(CC2)C(=C)C)C)C)O</smiles> is A carbobicyclic compound that is 2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol which carries a methyl, methyl and prop-1-en-2-yl groups at positions 4, 4a, and 6, respectively. It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as octahydronaphthalenes , eremophilane sesquiterpenoid , olefinic 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)C3=CC=CC=C3F</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)C3=CC=CC=C3F</smiles> is N-[(5R,6S,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-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>O=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1</smiles> <smiles>O=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1</smiles> is A diisocyanate consisting of diphenylmethane with two isocyanate groups at the 4- and 4'-positions. It has the role of allergen . It has the role of hapten . It is also related to or classified as diisocyanate .


The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/C(=C/C(CC)C)/C</smiles> <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/C(=C/C(CC)C)/C</smiles> is Squalestatin T1. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C(=O)O)C)C)(C)C)O)C</smiles> is a pentacyclic triterpenoid that is urs-20-ene substituted by a carboxy group at position 28 and a beta-hydroxy group at position 3. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.


The molecule <smiles>N(C(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=[NH2+])N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=[NH2+])N)NC([C@H](CCC(=O)N)[NH3+])=O)=O)=O)=O)=O)=O)=O)=O)[C@H](C(=O)[O-])CC=5C=CC=CC5</smiles> <smiles>N(C(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=[NH2+])N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=[NH2+])N)NC([C@H](CCC(=O)N)[NH3+])=O)=O)=O)=O)=O)=O)=O)=O)[C@H](C(=O)[O-])CC=5C=CC=CC5</smiles> is A peptide cation obtained from the protonation of the N-terminus amino group and L-arginyl side chains, and deprotonation of the C-terminus carboxy group of apelin-13. It is the major species at pH 7.3. It is a conjugate acid of apelin-13 . It is also related to or classified as peptide cation .


The molecule <smiles>C12=C[C@@H](C[C@H]([C@@]1(C[C@@H](CC2)C(=C)C)C)C)O</smiles> <smiles>C12=C[C@@H](C[C@H]([C@@]1(C[C@@H](CC2)C(=C)C)C)C)O</smiles> is A 4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol with (2R,4R,4aS,6R) stereochemistry. It has the role of plant metabolite . It has the role of fungal metabolite . It is also related to or classified as 6-isopropenyl-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OS(=O)(=O)[O-])O)O)N</smiles> is an organic dianion arising from deprotonation of the phosphate and sufate groups of 5'-adenylyl sulfate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organosulfate oxoanion and an organophosphate oxoanion. It is a conjugate base of a 5'-adenylyl sulfate.


The molecule <smiles>C=1(C(O[C@H](C1[O-])CC([O-])=O)=O)CC2=C(C(=CC(=C2O)C)C(=O)C)O</smiles> <smiles>C=1(C(O[C@H](C1[O-])CC([O-])=O)=O)CC2=C(C(=CC(=C2O)C)C(=O)C)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as polyketide  .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as resorcinols , tetronic acid derivative .


The molecule <smiles>[H][C@@]1(CC(O)=O)OC(C)(C)[C@]2([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]33O[C@@H]3C(O)=O)[C@@]12CO</smiles> <smiles>[H][C@@]1(CC(O)=O)OC(C)(C)[C@]2([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]33O[C@@H]3C(O)=O)[C@@]12CO</smiles> is limonoic acid. It is a conjugate acid of limonoate(2-) .  It is also related to or classified as epoxide  . It is also related to or classified as furans , dicarboxylic acid , limonoid .


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


The molecule <smiles>O=C1N[C@H](C(=O)O)CC2=C(C1C=3C4=C(C=CC=C4)NC3)NC=5C=CC=CC25</smiles> <smiles>O=C1N[C@H](C(=O)O)CC2=C(C1C=3C4=C(C=CC=C4)NC3)NC=5C=CC=CC25</smiles> is Malabetaezindole A. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>CC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-3-hexenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a 4-saturated-trans-3-enoyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-3-hexenoyl-CoA.


The molecule <smiles>C([C@@H](C(=O)O)N)SC(=O)CN</smiles> is an N-acyl-L-amino acid that is the S-glycyl derivative of L-cysteine. It is a glycine derivative, a L-cysteine derivative and a thioester.


The molecule <smiles>CC(=O)OC(C)(C)[C@H]1CC[C@](O1)(C)[C@H](CC[C@@](C)([C@]2(CC[C@@]3([C@@](O2)(CC[C@@](O3)([C@@]4(CC[C@H](C(O4)(C)C)Br)C)[H])C)[H])[H])O)O</smiles> <smiles>CC(=O)OC(C)(C)[C@H]1CC[C@](O1)(C)[C@H](CC[C@@](C)([C@]2(CC[C@@]3([C@@](O2)(CC[C@@](O3)([C@@]4(CC[C@H](C(O4)(C)C)Br)C)[H])C)[H])[H])O)O</smiles> is thyrsiferyl 23-acetate (TF23A) is a brominated compound from marine red alga: major species at pH 7.3. It is also related to or classified as organobromine compound  .


The molecule <smiles>O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O</smiles> <smiles>O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O</smiles> is A cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 4-hydroxy group of (+)-quinic acid. It has the role of metabolite . It has the role of hepatoprotective agent . Its functional parent is trans-caffeic acid . Its functional parent is (+)-quinic acid . It is also related to or classified as cinnamate ester , cyclitol 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)C3=CC=NC=C3</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)C3=CC=NC=C3</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=COC4)[C@@H]5[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C5C2)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=COC4)[C@@H]5[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C5C2)C</smiles> is Graphiumin D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are cis-vaccenoyl [(11Z)-octadec-11-enoyl] and palmitoyl (hexadecanoyl) respectively.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC)CO)O)O)O)O)O</smiles> is a methyl glycoside that consists of methyl beta-D-galactoside having an alpha-L-rhamnosyl residue at the 2-position. A core disaccharide from the Streptococcus pneumoniae type 23F capsular polysaccharide antigen. It is a disaccharide derivative, a beta-D-galactoside and a methyl glycoside.


The molecule <smiles>C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(O)=O)I)I)I)C(O)=O)I</smiles> <smiles>C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(O)=O)I)I)I)C(O)=O)I</smiles> is an organoiodine compound that is 3-amino-2,4,6-triiodobenzoic acid in which one of the amino hydrogens is substituted by a 6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl group. It is a water-soluble radiographic contrast media for cholecystography and intravenous cholangiography. It has the role of radioopaque medium . It is a conjugate acid of adipiodone(2-) . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as organoiodine compound  . It is also related to or classified as benzoic acids .


The molecule <smiles>BrN1C(=O)CCC1=O</smiles> <smiles>BrN1C(=O)CCC1=O</smiles> is A five-membered cyclic dicarboximide compound having a bromo substituent on the nitrogen atom. It has the role of reagent . Its functional parent is succinimide . It is also related to or classified as dicarboximide  . It is also related to or classified as organobromine compound  . It is also related to or classified as pyrrolidinone .


The molecule <smiles>CC(=O)NC(Cc1ccccc1)C(O)=O</smiles> <smiles>CC(=O)NC(Cc1ccccc1)C(O)=O</smiles> is the N-acetyl derivative of phenylalanine. It has the role of metabolite . It has the role of antidepressant . It is also related to or classified as N-acetyl-amino acid , phenylalanine derivative .


The molecule <smiles>CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)N)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C</smiles> is a benzamide obtained by formal condensation of the carboxy group of 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluorobenzoic acid with ammonia. It has a role as an antineoplastic agent and an androgen antagonist. It is a member of benzamides, an imidazolidinone, a nitrile, a thiocarbonyl compound, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O</smiles> is A 2-polyprenylphenol in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3. It is also related to or classified as 2-polyprenylphenol .


The molecule <smiles>CC(C)C[C@H]1C(=O)N2[C@H](C[C@@]3([C@H]2N(C4=CC=CC=C43)C(=O)C)OC(=O)C)C(=O)N1</smiles> is an acetate ester obtained by the formal condensation of the hydroxy group of the fungal metabolite protubonine A with acetic acid. It has been isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is a member of acetamides, a dipeptide, an organic heterotetracyclic compound and an acetate ester. It derives from a protubonine A.


The molecule <smiles>[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]45[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2)c1ccoc1</smiles> <smiles>[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]45[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2)c1ccoc1</smiles> is limonin. It has the role of metabolite . It has the role of volatile oil component . It has the role of inhibitor .  It is also related to or classified as lactone  . It is also related to or classified as epoxide  . It is also related to or classified as furans , limonoid , organic heterohexacyclic compound , hexacyclic triterpenoid .


The molecule <smiles>CC(\C=C\CO)=C/C=C/C=C(C)/C=C/CO</smiles> <smiles>CC(\C=C\CO)=C/C=C/C=C(C)/C=C/CO</smiles> is A 1,12-diol compound having double bonds in the 2-, 4-, 6-, 8-, and 10-positions. It is also related to or classified as diol  . It is also related to or classified as apo carotenoid .


The molecule <smiles>O=C1OC[C@@H]([C@H]1O)C2=CC(OC)=C(O)C(=C2)OC</smiles> <smiles>O=C1OC[C@@H]([C@H]1O)C2=CC(OC)=C(O)C(=C2)OC</smiles> is Lucidulactone A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1=CC(=CN=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CN=CC=C3</smiles> is a pyrimidinecarboxamide having the amido groups at the 4- and 6-positions and pyridin-3-ylmethyl as the amide N-substituents. It is a member of pyridines and a pyrimidinecarboxamide.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is 1-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CC(=O)NC=C1C(=O)[O-]</smiles> is the conjugate base of 1,4,5,6-tetrahydro-6-oxonicotinic acid; major species at pH 7.3. It is a conjugate base of a 1,4,5,6-tetrahydro-6-oxonicotinic acid.


The molecule <smiles>CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O</smiles> <smiles>CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O</smiles> is A substituted aniline that is N,N-dipropylaniline substituted by a nitro groups at positions 2 and 6 and a trifluoromethyl group at position 4. It is an agrochemical used as a pre-emergence herbicide. It has the role of herbicide . It has the role of agrochemical . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as C-nitro compound , substituted aniline , (trifluoromethyl)benzenes .


The molecule <smiles>C1=C(C[C@H](C=C1)N)C(O)=O</smiles> <smiles>C1=C(C[C@H](C=C1)N)C(O)=O</smiles> is the (R)-enantiomer of gabaculine. It is also related to or classified as 5-aminocyclohexa-1,3-diene-1-carboxylic acid  .


The molecule <smiles>CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A beta-D-glucoside of beta-cyclocitral; the precursor of safranal. It is the compound most responsible for the bitter taste of saffron. Its functional parent is beta-cyclocitral . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>[C@H](CC(C)C)(NC(=O)C)C(O)=O</smiles> <smiles>[C@H](CC(C)C)(NC(=O)C)C(O)=O</smiles> is the N-acetyl derivative of D-leucine. It is a conjugate acid of N-acetyl-D-leucinate . It is also related to or classified as N-acetyl-D-amino acid , D-leucine derivative .


The molecule <smiles>C=1(C(C(C(=CC1C(=O)C)C)=O)=C)O</smiles> <smiles>C=1(C(C(C(=CC1C(=O)C)C)=O)=C)O</smiles> is ortho-quinone methide. Its functional parent is o-quinomethane . It is also related to or classified as quinomethane .


The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1O[C@H]2[C@](OCC[C@H]2C)(C)[C@H]3[C@]([C@@H]1O)(O)[C@H]4[C@@H](CC(C)=CC4)[C@H]5[C@@]3(O5)C</smiles> <smiles>O=C(O)/C=C/C=C/[C@H]1O[C@H]2[C@](OCC[C@H]2C)(C)[C@H]3[C@]([C@@H]1O)(O)[C@H]4[C@@H](CC(C)=CC4)[C@H]5[C@@]3(O5)C</smiles> is Pyrenulic acid I. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C[C@@]1([C@H]2CC3[C@@H](C(=O)C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)[O-])O)(C(=O)N)O)N(C)C)O</smiles> is product of the enzymatic hydroxylation of 4a of 7-chlorotetracycline (chebi:133598). Depicted in fig. 4 of the reference It is an organic molecular entity and a (1S,10aS)-3-(CONH2)-1-(Me2N)-3,3a,4,6-(HO)4-2,5-dioxo-1H,10aH,11H,11aH-cyclopenta[b]anthracene.


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


The molecule <smiles>CC1=CC(=CC(=C1)OCC(C)NC2=NC(=NC(=N2)N)C(C)(C)F)C</smiles> is a diamino-1,3,5-triazine that is 1,3,5-triazine substituted by a [1-(3,5-dimethylphenoxy)propan-2-yl]nitrilo group, amino group and 2-fluoropropan-2-yl group at positions 2,4 and 6, respectively. It is a diamino-1,3,5-triazine, an organofluorine compound, a secondary amino compound and an aromatic ether.


The molecule <smiles>O=C1OC[C@]2([C@@H]1[C@H](/C=C(/C(=O)O)\CO)[C@@H](C(C)C)CC2)OC(=O)/C(=C/[C@H]3[C@H](C(=O)O)[C@@](O)(CC[C@@H]3C(C)C)COC(=O)/C(=C/[C@@H]4[C@@H](C(C)C)CC[C@@]5([C@H]4C(=O)OC5)O)/CO)/CO</smiles> <smiles>O=C1OC[C@]2([C@@H]1[C@H](/C=C(/C(=O)O)\CO)[C@@H](C(C)C)CC2)OC(=O)/C(=C/[C@H]3[C@H](C(=O)O)[C@@](O)(CC[C@@H]3C(C)C)COC(=O)/C(=C/[C@@H]4[C@@H](C(C)C)CC[C@@]5([C@H]4C(=O)OC5)O)/CO)/CO</smiles> is Trivirensol G. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1=C(CC(C=C1)N)C(O)=O</smiles> <smiles>C1=C(CC(C=C1)N)C(O)=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is cyclohexa-1,3-diene-1-carboxylic acid carrying an amino group at position 5. It is also related to or classified as gamma-amino acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@H](O[C@@H]2C(=C[C@H](N[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]5C(=C[C@H](N[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@@H]8C(=C[C@H](N[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]%12[C@H](O)[C@@H](O)[C@@H](O[C@H]%13[C@H](O)[C@@H](O)C(O)O[C@@H]%13CO)O[C@@H]%12CO)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9C)[C@@H]([C@H]8O)O)CO)O[C@@H]7CO)O[C@@H]6C)[C@@H]([C@H]5O)O)CO)O[C@@H]4CO)O[C@@H]3C)[C@@H]([C@H]2O)O)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]%14O[C@@H]([C@@H](O)[C@@H]([C@H]%14O)O)CO</smiles> <smiles>O1[C@H](O[C@@H]2C(=C[C@H](N[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]5C(=C[C@H](N[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@@H]8C(=C[C@H](N[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]%12[C@H](O)[C@@H](O)[C@@H](O[C@H]%13[C@H](O)[C@@H](O)C(O)O[C@@H]%13CO)O[C@@H]%12CO)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9C)[C@@H]([C@H]8O)O)CO)O[C@@H]7CO)O[C@@H]6C)[C@@H]([C@H]5O)O)CO)O[C@@H]4CO)O[C@@H]3C)[C@@H]([C@H]2O)O)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]%14O[C@@H]([C@@H](O)[C@@H]([C@H]%14O)O)CO</smiles> is Acarviostatin III23. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](OC(=O)[C@H](O)C5=CC=CC=C5)C=COC=C4C2)C([C@@]6(S1)N([C@@H]7[C@@H](OC(=O)CC8=CC=CC=C8)C=CC=C7C6)C3=O)=O</smiles> <smiles>S1S[C@]23N([C@@H]4[C@@H](OC(=O)[C@H](O)C5=CC=CC=C5)C=COC=C4C2)C([C@@]6(S1)N([C@@H]7[C@@H](OC(=O)CC8=CC=CC=C8)C=CC=C7C6)C3=O)=O</smiles> is Emethallicin D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F</smiles> is a monocarboxylic acid that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted on the nitrogen by a cyclopropyl group and at positions 6, 7, and 8 by fluoro, 3-methylpiperazin-1-yl, and methoxy groups, respectively. Gatifloxacin is an antibiotic of the fourth-generation fluoroquinolone family, that like other members of that family, inhibits the bacterial topoisomerase type-II enzymes. It has a role as an antiinfective agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and an antimicrobial agent. It is a quinolinemonocarboxylic acid, a N-arylpiperazine, an organofluorine compound, a quinolone and a quinolone antibiotic.


The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H](CC=C(C)C)C(C)(C)O)/C)/C)/C)C</smiles> is a C45 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species It has a role as a bacterial metabolite. It is a C45 carotenoid and a tertiary alcohol.


The molecule <smiles>O=C1OC(=CC2=C1C3=C(C=C(O)C(=C3)O)[C@H](O2)OC)/C=C/C4=CC(OC)=C(O)C=C4</smiles> <smiles>O=C1OC(=CC2=C1C3=C(C=C(O)C(=C3)O)[C@H](O2)OC)/C=C/C4=CC(OC)=C(O)C=C4</smiles> is Methylinoscavin D. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(=C)C1CCC2(C)OC2C1</smiles> <smiles>CC(=C)C1CCC2(C)OC2C1</smiles> is an epoxide resulting from the formal epoxidation of the cyclic double bond of limonene. It has the role of plant metabolite .  It is also related to or classified as epoxide  . It is also related to or classified as limonene monoterpenoid .


The molecule <smiles>[H]C(=O)\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)C([H])=O</smiles> <smiles>[H]C(=O)\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)C([H])=O</smiles> is an apo carotenoid sesquiterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'- and 15-positions.   It is also related to or classified as enal  . It is also related to or classified as apo carotenoid sesquiterpenoid , dialdehyde .


The molecule <smiles>C1(=C2C(=C(C=C1C(=O)C)C)O[C@]3([C@@](C2)(C(O[C@H]3CC([O-])=O)=O)CC4=C(C(=CC(=C4O)C(C)=O)C)O)O)O</smiles> <smiles>C1(=C2C(=C(C=C1C(=O)C)C)O[C@]3([C@@](C2)(C(O[C@H]3CC([O-])=O)=O)CC4=C(C(=CC(=C4O)C(C)=O)C)O)O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as polyketide  .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as resorcinols .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9R,10R)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]C(=O)\C=C/C([O-])=O.[H][N+](C)(C)CC(C)C[N+]1([H])c2ccccc2CCc2ccccc12</smiles> <smiles>[O-]C(=O)\C=C/C([O-])=O.[H][N+](C)(C)CC(C)C[N+]1([H])c2ccccc2CCc2ccccc12</smiles> is trimipramine maleate. It has the role of antidepressant . It is also related to or classified as maleate salt .


The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a hexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent . It is also related to or classified as nucleoside  .


The molecule <smiles>C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N)C(=N)N</smiles> is a 7-deazaguanine ribonucleoside having 7-formamidino-7-deazaguanine as the nucleobase. It is found in the majority of archaeal tRNAs specifically at position 15 of the dihydrouridine loop (D-loop), a position not modified in either eukaryotic or bacterial tRNA. It derives from a 7-formamidino-7-deazaguanine.


The molecule <smiles>CC1(C2=C(C3=CC=CC=C3N2)C(=O)C1=O)C</smiles> is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an alpha-diketone, an indole alkaloid, an organic heterotricyclic compound and an aromatic ketone.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C</smiles> is campesterol. It has the role of mouse metabolite . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as C28-steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as phytosterols .


The molecule <smiles>[H]C(=O)C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C([H])=O</smiles> <smiles>[H]C(=O)C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C([H])=O</smiles> is an apo carotenoid diterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8- and 8'-positions.  It is also related to or classified as enal  . It is also related to or classified as dialdehyde , apo carotenoid diterpenoid .


The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CCC([O-])=O</smiles> <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CCC([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3</smiles> <smiles>O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3</smiles> is 3-Methoxynobiletin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(O)(C=1N=C(NC1)C(=O)C)C([H])(O)C([H])(O)CO</smiles> <smiles>[H]C(O)(C=1N=C(NC1)C(=O)C)C([H])(O)C([H])(O)CO</smiles> is 2-acetyl-4(5)-tetrahydroxybutyl imidazole. It has the role of immunosuppressive agent . It has the role of EC 4.1.2.27 (sphinganine-1-phosphate aldolase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCC(=O)OCCC(C)C</smiles> is a fatty acid ester obtained by the formal condensation of dodecanoic acid with 3-methylbutan-1-ol. It has a role as a metabolite. It derives from an isoamylol.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a glycosylmannose comprising a beta-D-galactopyranose residue in (1->4) linkage with D-mannopyranose; which can inhibit Leishmania major glycoinositol phospholipid binding by sera from patients with acute cutaneous leishmaniasis.


The molecule <smiles>CC(=O)N\C=C(\CC([O-])=O)C([O-])=O</smiles> <smiles>CC(=O)N\C=C(\CC([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of 2-(acetamidomethylidene)succinic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>[Mg++].[O-]S([O-])(=O)=O</smiles> <smiles>[Mg++].[O-]S([O-])(=O)=O</smiles> is A magnesium salt having sulfate as the counterion. It has the role of fertilizer . It has the role of analgesic . It has the role of cardiovascular drug . It has the role of anticonvulsant . It has the role of anti-arrhythmia drug . It has the role of calcium channel blocker . It has the role of anaesthetic . It has the role of tocolytic agent . It is also related to or classified as organic magnesium salt , magnesium salt , metal sulfate .


The molecule <smiles>CC(CN(C)C)CN1c2ccccc2CCc2ccccc12</smiles> <smiles>CC(CN(C)C)CN1c2ccccc2CCc2ccccc12</smiles> is A dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)-2-methylpropyl group at the nitrogen atom. It is used as an antidepressant. It has the role of antidepressant . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is imipramine . It is also related to or classified as dibenzoazepine  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O</smiles> is a UDP-N-acetyl-D-mannosaminouronate in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-mannosaminouronate(3-).


The molecule <smiles>C=C(C(=O)O)OP(=O)(O)O</smiles> is a monocarboxylic acid that is acrylic acid substituted by a phosphonooxy group at position 2. It is a metabolic intermediate in pathways like glycolysis and gluconeogenesis. It has a role as a fundamental metabolite. It is a monocarboxylic acid and a carboxyalkyl phosphate. It derives from an acrylic acid. It is a conjugate acid of a phosphonatoenolpyruvate and a phosphoenolpyruvate.


The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O</smiles> is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3' and hydroxy groups at positions 5 and 4' respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.


The molecule <smiles>[C@H](CC(C)C)(NC(=O)C)C([O-])=O</smiles> <smiles>[C@H](CC(C)C)(NC(=O)C)C([O-])=O</smiles> is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-acetyl-D-leucine: major species at pH 7.3. It is also related to or classified as N-acyl-D-alpha-amino acid anion  .


The molecule <smiles>CC(=C)C1CCC(C)=CC1</smiles> <smiles>CC(=C)C1CCC(C)=CC1</smiles> is A monoterpene that is cyclohex-1-ene substituted by a methyl group at position 1 and a prop-1-en-2-yl group at position 4 respectively. It has the role of human metabolite . It is also related to or classified as cycloalkene  . It is also related to or classified as p-menthadiene .


The molecule <smiles>CC(=O)\C=C\C1=C(C)C[C@@H](O)CC1(C)C</smiles> <smiles>CC(=O)\C=C\C1=C(C)C[C@@H](O)CC1(C)C</smiles> is A beta-ionone compound having an (R)-hydroxy group at the 3-position. Its functional parent is beta-ionone . It is also related to or classified as apo carotenoid monoterpenoid .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[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)C3CCCCC3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>BrC1=C(O)C(C=2OC3=C(OC)C(OC)=CC(=C3C(C2OC)=O)O)=CC=C1</smiles> <smiles>BrC1=C(O)C(C=2OC3=C(OC)C(OC)=CC(=C3C(C2OC)=O)O)=CC=C1</smiles> is CJ-19,784. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>[H]C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 6'-position. It is also related to or classified as enal  . It is also related to or classified as apo carotenoid .


The molecule <smiles>CC(=O)CC(=O)C1=C(C=C2CC3=C(C(=CC=C3)O)C(=O)C2=C1O)CC(=O)[O-]</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of 12-deoxynogalonic acid, obtained by deprotonation of the carboxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 12-deoxynogalonic acid.


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite, a radical scavenger and a xenobiotic metabolite. It is a beta-D-glucoside, a dihydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone, a monosaccharide derivative and a polyphenol. It derives from a 3',5'-di-O-methyltricetin.


The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O</smiles> <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O</smiles> is A 3beta-hydroxy-Delta(5)-steroid that is pregnenolone with a double bond between positions 16 and 17. Its functional parent is pregnenolone . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as enone  . It is also related to or classified as 20-oxo steroid .


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


The molecule <smiles>Cl.CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12</smiles> <smiles>Cl.CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12</smiles> is the monohydrochloride salt of profenamine. An antimuscarinic, it is used for the symptomatic treatment of Parkinson's disease. It has the role of adrenergic antagonist . It has the role of histamine antagonist . It has the role of antiparkinson drug . It has the role of muscarinic antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O</smiles> is a branched amino oligosaccharide that is a heptadecasaccharide derivative comprising a linear trisaccharide of alpha-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched nonasaccharide unit [linked (1->6)], and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear pentasaccharide unit [linked (1->3)]. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1=CNC(=O)N2C1=NC=C2</smiles> is an organic heterobicyclic compound. It has a role as a mutagen. It derives from a cytosine. It derives from a hydride of an imidazo[1,2-c]pyrimidine.


The molecule <smiles>O=C(O)CCC(N=C(O)CN=C(O)C(N)CCC(=O)O)C(O)=NC1C(O)=NCC(O)=NCC(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC2C(O)=NCC(O)=NC(C(O)=NCC(O)=NC(C(=O)N3CCCC3C(O)=NC(C(O)=NC4C(O)=NC(C(=O)N5CCCC5C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(=O)N6CCCC6C(O)=NC(C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(=O)N7CCCC7C(O)=NC(C(=O)N8CCCC8C(=O)O)CCSC)CC=9C=CC=CC9)CC(=N)O)CSSC4)CC(C)C)CC%10=CNC=%11C=CC=CC%11%10)CCCCN)CO)CSSC2)C(C)C)CC%12=CC=C(O)C=C%12)CCCCN)CSSC1)C)CCCCN)CO)CCCCN)CC%13=CNC=%14C=CC=CC%14%13)CC%15=CNC=%16C=CC=CC%16%15)CC=%17C=CC=CC%17</smiles> <smiles>O=C(O)CCC(N=C(O)CN=C(O)C(N)CCC(=O)O)C(O)=NC1C(O)=NCC(O)=NCC(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC2C(O)=NCC(O)=NC(C(O)=NCC(O)=NC(C(=O)N3CCCC3C(O)=NC(C(O)=NC4C(O)=NC(C(=O)N5CCCC5C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(=O)N6CCCC6C(O)=NC(C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(=O)N7CCCC7C(O)=NC(C(=O)N8CCCC8C(=O)O)CCSC)CC=9C=CC=CC9)CC(=N)O)CSSC4)CC(C)C)CC%10=CNC=%11C=CC=CC%11%10)CCCCN)CO)CSSC2)C(C)C)CC%12=CC=C(O)C=C%12)CCCCN)CSSC1)C)CCCCN)CO)CCCCN)CC%13=CNC=%14C=CC=CC%14%13)CC%15=CNC=%16C=CC=CC%16%15)CC=%17C=CC=CC%17</smiles> is Guangxitoxin 1E. It has the role of potassium channel blocker . It is also related to or classified as organic molecular entity .


The molecule <smiles>Oc1ccc(cc1)C(=O)CC(=O)c1ccc(O)cc1O</smiles> <smiles>Oc1ccc(cc1)C(=O)CC(=O)c1ccc(O)cc1O</smiles> is A beta-diketone that is acetylacetone in which a 4-hydroxyphenyl group and a 2,4-dihydroxyphenyl group replace the two methyl groups. It is a conjugate acid of licodione(1-) . It is also related to or classified as resorcinols , beta-diketone , dihydrochalcones , aromatic ketone .


The molecule <smiles>ClC1=C(O)C=C(C)C2=C1OC=3C(Cl)=C(O)C=C(C23)C</smiles> <smiles>ClC1=C(O)C=C(C)C2=C1OC=3C(Cl)=C(O)C=C(C23)C</smiles> is 4,6-dichloro-3,7-dihydroxy-1,9-dimethyldibenzofuran. It is also related to or classified as organochlorine compound  . It is also related to or classified as dibenzofurans .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1(C(=C(C(=CC1C(=O)C)C)O)CO)O</smiles> <smiles>C=1(C(=C(C(=CC1C(=O)C)C)O)CO)O</smiles> is hydroxyclavatol. Its functional parent is clavatol . It is also related to or classified as polyketide  . It is also related to or classified as resorcinols .


The molecule <smiles>C\C=C\C(=O)C1C(C)=CCCC1(C)C</smiles> <smiles>C\C=C\C(=O)C1C(C)=CCCC1(C)C</smiles> is an enone with a trimethylcyclohexenyl substituent at C-1. It has the role of fragrance . It has the role of allergen . It is also related to or classified as enone  .


The molecule <smiles>OP(=O)(O)OP(=O)(O)OP(=O)(O)[O-]</smiles> is a monovalent inorganic anion that consists of triphosphoric acid in which one of the five OH groups has been deprotonated. It is a triphosphate ion and a monovalent inorganic anion. It is a conjugate base of a triphosphoric acid. It is a conjugate acid of a triphosphate(2-).


The molecule <smiles>[H][C@@]12[C@@H]3C[C@@]4([C@@](N(C5=CC=CC=C54)C)([C@@]6(C[C@H]1/C(/CN36)=C\C)[H])[H])[C@@H]2OC(C=7C=C(C(=C(C7)OC)OC)OC)=O</smiles> <smiles>[H][C@@]12[C@@H]3C[C@@]4([C@@](N(C5=CC=CC=C54)C)([C@@]6(C[C@H]1/C(/CN36)=C\C)[H])[H])[C@@H]2OC(C=7C=C(C(=C(C7)OC)OC)OC)=O</smiles> is A monoterpenoid indole alkaloid with formula C30H34N2O5. It has the role of plant metabolite . Its functional parent is 3,4,5-trimethoxybenzoic acid . It is also related to or classified as benzoate ester , tertiary amino compound , organic heterohexacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42</smiles> is a phenothiazine derivative in which 10H-phenothiazinecarries a 3-(4-methylpiperazin-1-yl)propyl substituent at the N-10 position. It has a role as a phenothiazine antipsychotic drug and a dopaminergic antagonist. It is a N-alkylpiperazine, a N-methylpiperazine and a member of phenothiazines. It derives from a hydride of a 10H-phenothiazine.


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is A 3beta-hydroxy steroid that is (5alpha)-androstane substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It has the role of androgen . It has the role of human metabolite . Its functional parent is 5alpha-androstane . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC</smiles> <smiles>CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC</smiles> is A carboxylic ester that is the methyl ester of (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It is also related to or classified as methyl ester  . It is also related to or classified as polyphenol , carbopolycyclic compound , tetracenomycin , tetracenequinones .


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=CN=CC=C3</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=CN=CC=C3</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-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>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having (11Z,14Z)-eicosadienoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCS(C)=O</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCS(C)=O</smiles> is A thia-glucosinolic acid that is glucoberteroin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide. Its functional parent is glucoberteroin . Its functional parent is pentylglucosinolic acid . It is also related to or classified as omega-[(methylsulfinyl)alkyl]glucosinolic acid .


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C(O)=O</smiles> is A semisynthetic penicillin having a 6beta-{(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl}amino side-group. It is an antibiotic used in treating infections caused by Pseudomonas aeruginosa, Escherichia coli and Haemophilus influenzae. It has the role of antibacterial drug . It is a conjugate acid of azlocillin(1-) .   It is also related to or classified as penicillin  . It is also related to or classified as semisynthetic derivative , penicillin allergen .


The molecule <smiles>C(CCCCCCCC)/C=C/C(=O)[O-]</smiles> <smiles>C(CCCCCCCC)/C=C/C(=O)[O-]</smiles> is an unsaturated fatty acid anion that is the conjugate base of trans-2-dodecenoic acid obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as unsaturated fatty acid anion .


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCC4</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCC4</smiles> is (6R,7S,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1(O)[C@H](O)[C@@H](O)C=C(O1)C([O-])=O</smiles> <smiles>C1(O)[C@H](O)[C@@H](O)C=C(O1)C([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as hexuronate  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1C/C(=C\\C(=O)C(=O)O)/[C@@H]2[C@H]([C@@H]1O)O2</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene group (the 1R,5R,6S stereoisomer). It has a role as a bacterial metabolite. It is a 2-oxo monocarboxylic acid, a secondary alcohol, an epoxide, an enone and an oxabicycloalkane. It derives from a pyruvic acid. It is a conjugate acid of a (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvate.


The molecule <smiles>C(C=1OC([C@H]([C@H](C1)O)O)O)([O-])=O</smiles> <smiles>C(C=1OC([C@H]([C@H](C1)O)O)O)([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as hexuronate  . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC(CC/C=C(\\C)/C=O)/C=C/O</smiles> is an alpha,beta-unsaturated aldehyde that is octa-2,7-dienal which is substituted by a hydroxy group at position 8, methyl groups at positions 2 and 6, and in which both double bonds have E configuration. It is an enol, an alpha,beta-unsaturated aldehyde and a terpenoid.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(O)=O</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(O)=O</smiles> is an alpha-hydroxy fatty acid formed from phytanic acid by bacterial cytochrome P450; and also formed in human peroxisomal disorders. Its functional parent is phytanic acid . It is also related to or classified as 2-hydroxy fatty acid  .


The molecule <smiles>CC[Si](C)(C)C</smiles> <smiles>CC[Si](C)(C)C</smiles> is an organosilicon compound that is silane in which the hydrogens have been replaced by three methyl and one ethyl group. It is also related to or classified as organosilicon compound .


The molecule <smiles>O=C1C(C(CC1)CC(OC)=O)CCCCC</smiles> <smiles>O=C1C(C(CC1)CC(OC)=O)CCCCC</smiles> is methyl 2-(3-oxo-2-pentylcyclopentyl)acetate. Its functional parent is jasmonic acid . It is also related to or classified as lipid  .


The molecule <smiles>CCCCC/C=C\\C=C\\C=C\\CCCCCCC(=O)O</smiles> is a conjugated linolenic acid having three double bonds located at positions 8, 10 and 12 (the 8E,10E,12Z-geoisomer) It has a role as a plant metabolite. It is an omega-6 fatty acid and a conjugated linolenic acid.


The molecule <smiles>O(C1OC[C@@H](O)[C@@H](O)[C@@H]1O)C2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4</smiles> <smiles>O(C1OC[C@@H](O)[C@@H](O)[C@@H]1O)C2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4</smiles> is Tetrahydoxy-flavanone pentoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .