The molecule <smiles>C1(=C(C=CC2=C1C(C=3C(=CC(=CC3C2=O)C)O)=O)O)O</smiles> <smiles>C1(=C(C=CC2=C1C(C=3C(=CC(=CC3C2=O)C)O)=O)O)O</smiles> is A trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 2, and 8 and by a methyl group at position 6. It is isolated from the leaves of Picramnia sellowii and Picramnia latifolia plants. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of plant metabolite . It is a conjugate acid of nataloe-emodin(1-) . It is also related to or classified as trihydroxyanthraquinone .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)ccc2c1oc(-c1ccc(O)c(O)c1)c(O)c2=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)ccc2c1oc(-c1ccc(O)c(O)c1)c(O)c2=O</smiles> is A  flavone C-glycoside that is fisetin substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has the role of plant metabolite . Its functional parent is fisetin . It is also related to or classified as 3'-hydroxyflavonoid  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as flavone C-glycoside .


The molecule <smiles>O=C(C(CC1=C(OC)C(=C(O)C=C1C)C)C)CC(O)C</smiles> <smiles>O=C(C(CC1=C(OC)C(=C(O)C=C1C)C)C)CC(O)C</smiles> is Tagetolone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0).


The molecule <smiles>CC(C(O)=O)C(O)=O</smiles> <smiles>CC(C(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is malonic acid in which one of the methylene hydrogens is substituted by a methyl group. It has the role of human metabolite . Its functional parent is malonic acid . It is a conjugate acid of methylmalonate(1-) . It is also related to or classified as C4-dicarboxylic acid .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of acetyl-AMP; major species at pH 7.3. It is also related to or classified as acyl-AMP(1-)  .


The molecule <smiles>C1(=CC=CC2=C1C(C=3[C@@H]4[C@H]([C@@](CC3O2)(C)OC4=O)O)=O)O</smiles> <smiles>C1(=CC=CC2=C1C(C=3[C@@H]4[C@H]([C@@](CC3O2)(C)OC4=O)O)=O)O</smiles> is A member of the class of xanthones that is agnestin A in which the double bond between positions 3 and 4 has been reduced and the carboxlic acid group at position 1 forms a single bond with the carbon atom at position 3 resulting in a cyclic ester. It has been isolated from the fungus Paecilomyces variotti. It has the role of fungal metabolite . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterotetracyclic compound , xanthones .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCC(=O)[O-])=O)CO</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCC(=O)[O-])=O)CO</smiles> is the conjugate base of 2-glutaroyl-sn-glycero-3-phosphocholine, obtained by deprotonation of the free carboxy group; major species at pH 7.3. It is also related to or classified as organic molecular entity .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C3OC=CC3=C(OC)C4=C2OC(=O)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C3OC=CC3=C(OC)C4=C2OC(=O)C=C4)CO</smiles> is 9-Hydroxy-4-methoxypsoralen 9-glucoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>CN1CCC[C@H]1CC(C)=O</smiles> <smiles>CN1CCC[C@H]1CC(C)=O</smiles> is A 1-(1-methylpyrrolidin-2-yl)acetone that has S configuration.  It is also related to or classified as 1-(1-methylpyrrolidin-2-yl)acetone  . It is also related to or classified as pyrrolidine alkaloid .


The molecule <smiles>C=C1C=CC=C1</smiles> <smiles>C=C1C=CC=C1</smiles> is an organic cyclic compound that consists of cyclopentadiene bearing a methylene substituent. The parent of the class of fulvenes. It is also related to or classified as fulvenes  .


The molecule <smiles>COCC(=O)N1[C@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO</smiles> <smiles>COCC(=O)N1[C@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO</smiles> is (2R,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


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)COP(=O)(O)O)O)C)O)F)C</smiles> is a steroid phosphate that is the 21-O-phospho derivative of betamethasone. It has a role as an anti-inflammatory agent and an immunosuppressive agent. It is a steroid phosphate, an 11beta-hydroxy steroid, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a betamethasone. It is a conjugate acid of a betamethasone phosphate(2-).


The molecule <smiles>O=C1C2=C(O)C3=C(O[C@H]4O[C@H](CO)[C@H]([C@H]4O)O)C=C(OC)C=C3C=C2OC(=C1)C</smiles> <smiles>O=C1C2=C(O)C3=C(O[C@H]4O[C@H](CO)[C@H]([C@H]4O)O)C=C(OC)C=C3C=C2OC(=C1)C</smiles> is Rubrofusarin-6-O-alpha-D-ribofuranoside. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>CC1=CC(=O)C(CC([O-])=O)C1(C)C</smiles> <smiles>CC1=CC(=O)C(CC([O-])=O)C1(C)C</smiles> is A 4-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid. Its functional parent is acetate . It is also related to or classified as 4-oxo monocarboxylic acid anion , cyclic ketone .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC\\2CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CC(C)C(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)C(=O)O)O)O)N)O</smiles> is a 38-membered ring lactone containing seven (E)-double bonds between positions 22 and 35 and substituted by hydroxy groups at positions 9, 11, 13, 17 and 19, oxo groups at positions 3, 7 and 15, a carboxy group at position 18, a 3-amino-3,6-dideoxymannopyranosyloxy group at position 21, a methyl group at position 36 and a 7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl group at position 37. It is the major component of candicidin, a mixture of antifungal heptaene macrolides obtained from a strain of Streptomyces griseus. It has a role as a bacterial metabolite and an antifungal drug. It is a macrolide antibiotic and a polyene antibiotic.


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> is polygalacin D3. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is an amino octasaccharide made up from one alpha-D-glucose residue, three L-alpha-D-Hep residues (two of which are monophosphorylated), two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino octasaccharide.


The molecule <smiles>OCCP(O)(O)=O</smiles> <smiles>OCCP(O)(O)=O</smiles> is A phosphonic acid consisting of ethanol with the phospho group at the 2-position. Its functional parent is phosphonic acid . It is a conjugate acid of 2-hydroxyethylphosphonic acid(1-) . It is also related to or classified as phosphonic acids .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CCCCC=CCC=CCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CCCCC=CCC=CCC=CCCCCC</smiles> is (3E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-). It is also related to or classified as trans-3-enoyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCOC1=CC=CC=C1/C(=C\\SC)/[N+]2=CNC=C2</smiles> is an imidazolium ion resulting from the protonation of the nitrogen at position 3 of the imidazole group of neticonazole. It is a conjugate acid of a neticonazole.


The molecule <smiles>C=1C=COC1[C@H](O)C#N</smiles> <smiles>C=1C=COC1[C@H](O)C#N</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin  .


The molecule <smiles>CC(=O)NCCC[NH2+]CCCC[NH3+]</smiles> is a doubly-charged ammonium ion arising from protonation of the primary and secondary amino groups of N(1)-acetylspermidine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1)-acetylspermidine.


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> is deapioplatycoside E. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C[C@@H]([C@H](P(=O)(O)O)SC[C@@H](C(=O)O)N)O</smiles> is an L-cysteine thioether in which the thiol hydrogen is replaced by a (1R,2S)-2-hydroxy-1-phosphonopropyl group It is a L-cysteine thioether, a member of phosphonic acids and a secondary alcohol. It is a conjugate acid of a (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate(2-).


The molecule <smiles>CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)[N+](=O)[O-])O)[N+](=O)[O-])C)C</smiles> <smiles>CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)[N+](=O)[O-])O)[N+](=O)[O-])C)C</smiles> is 5-hydroxy-1,2-dimethyl-4,6-dinitro-3-indolecarboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid .


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


The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z-hexadecenyl) and arachidonoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCC=CCC=CCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCC=CCC=CCC=CCCCCC</smiles> is (4Z,7Z,10Z)-hexadecatrienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain 3-substituted propanoyl-CoA(4-)  .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)O)N</smiles> is an S-conjugate that is the S-cyano(1H-indol-3-yl)methyl derivative of L-cysteine. It has a role as a plant metabolite. It is a S-conjugate, a member of indoles, a nitrile and a L-cysteine thioether. It derives from an indole-3-acetonitrile. It is a tautomer of a L-Cys(IAN) zwitterion.


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=O)/C)/C</smiles> is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 6'-position. It is an apo carotenoid and an enal.


The molecule <smiles>C=1C=C([C@@H](C#N)O)C=CC1OC</smiles> <smiles>C=1C=C([C@@H](C#N)O)C=CC1OC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin  .


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> is platycoside E. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>OS(=O)(=O)c1cccc(c1)\N=N\c1ccccc1</smiles> <smiles>OS(=O)(=O)c1cccc(c1)\N=N\c1ccccc1</smiles> is azobenzene derivative carrying a single sulfonate substituent at the meta-position. It is a conjugate acid of m-azobenzenesulfonate . It is also related to or classified as azobenzenes  . It is also related to or classified as arenesulfonic acid .


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)[C@H](CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]</smiles> is a ferroheme having a methyl group at ring position 8 and an isoprenoid chain at position 2. It is a heme o and a ferroheme. It is a conjugate acid of a ferroheme o(2-).


The molecule <smiles>CC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C([O-])=O</smiles> <smiles>CC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C1CCC(CC1)NC(=O)C(C2=CC=CC=C2F)N(CC3=CC=CO3)C(=O)CN4C5=CC=CC=C5N=N4</smiles> <smiles>C1CCC(CC1)NC(=O)C(C2=CC=CC=C2F)N(CC3=CC=CO3)C(=O)CN4C5=CC=CC=C5N=N4</smiles> is 2-[[2-(1-benzotriazolyl)-1-oxoethyl]-(2-furanylmethyl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCC=CCC=CCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCC=CCC=CCC=CCCCCC</smiles> is (2E,6Z,9Z,12Z)-octadecatetraenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>CCC(CN1CCOCC1)(CN2CCOCC2)[N+](=O)[O-]</smiles> is a C-nitro compound that is a bismorpholine consisting of two morpholinomethyl groups bonded to C-1 of 1-nitropropane. It has a role as an allergen. It is a member of morpholines and a C-nitro compound.


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> is deapio-platycodin D3. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C1NCNN1</smiles> <smiles>C1NCNN1</smiles> is A triazolidine that is cyclopentane in which the methylene groups at positions 1, 2 and 4 are replaced by NH groups. It is also related to or classified as triazolidine , 1,2,4-triazolidines .


The molecule <smiles>CCCCCCOC(=O)/N=C(\\C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)/N</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amino group of ethyl N-pyridin-2-yl-beta-alaninate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism. It has a role as an anticoagulant, a prodrug and an EC 3.4.21.5 (thrombin) inhibitor. It is a member of benzimidazoles, an aromatic amide, a carboxylic ester, a carboxamidine, a member of pyridines and a beta-alanine derivative. It derives from a dabigatran. It is a conjugate base of a dabigatran etexilate(1+).


The molecule <smiles>[O-]S(=O)(=O)c1cccc(c1)\N=N\c1ccccc1</smiles> <smiles>[O-]S(=O)(=O)c1cccc(c1)\N=N\c1ccccc1</smiles> is the conjugate base of m-azobenzenesulfonic acid. It is also related to or classified as benzenesulfonates  .


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)CCO)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-hydroxypropanoyl-CoA. It has a role as a human metabolite. It is a conjugate base of a 3-hydroxypropanoyl-CoA.


The molecule <smiles>C=1(C=C([C@@H](C#N)O)C=CC1)OC</smiles> <smiles>C=1(C=C([C@@H](C#N)O)C=CC1)OC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin  .


The molecule <smiles>O1[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosyl alditol derivative consisting of beta-D-galactopyranose and N-acetyl-D-galactosaminitol joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is N-acetyl-D-galactosaminitol . It is also related to or classified as acetamides , glycosyl alditol derivative .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)Cl</smiles> is acetamide substituted on nitrogen by a para-chlorophenyl group. It is a member of acetamides and a member of monochlorobenzenes.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)C)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)C)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-methylbenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is p-toluate . Its functional parent is adenosine 5'-monophosphate(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>NC(=N)NCCCC(N)=O</smiles> <smiles>NC(=N)NCCCC(N)=O</smiles> is A butanamide having a guanidino group at the 4-position. It is also related to or classified as butanamides , guanidines .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having arachidonoyl 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>C1=C(C(=CC2=C1N(C=C(C2=O)C(=O)O)C3CC3)F)N4CCN(CC4)CC</smiles> <smiles>C1=C(C(=CC2=C1N(C=C(C2=O)C(=O)O)C3CC3)F)N4CCN(CC4)CC</smiles> is A quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid substituted by an oxo group at position 4, a fluoro group at position 6, a cyclopropyl group at position 1 and a 4-ethylpiperazin-1-yl group at position 7. It is a veterinary antibacterial agent used for the treatment of pets. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of antineoplastic agent .   It is also related to or classified as organofluorine compound  . It is also related to or classified as quinolone , quinolinemonocarboxylic acid , N-alkylpiperazine , N-arylpiperazine , cyclopropanes .


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> is platycodin D3. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CN=CC=C4)CO)F</smiles> <smiles>C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CN=CC=C4)CO)F</smiles> is (2S,3S,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)[O-])N</smiles> is an aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an anthranilic acid.


The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1CCC4=C5CC(CC[C@@]5(CC[C@@]24C)C(=O)O)(C)C)(C[C@H]([C@@H](C3(C)C)O)O)C</smiles> is a pentacyclic triterpenoid that is olean-13(18)-en-28-oic acid substituted by hydroxy groups at positions 2 and 3 (the 2alpha,3beta-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a hydride of an oleanane.


The molecule <smiles>C=1C(=C([C@@H](C#N)O)C=CC1)OC</smiles> <smiles>C=1C(=C([C@@H](C#N)O)C=CC1)OC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin  .


The molecule <smiles>CC1(C)[C@@H]2C[C@]3(O)CC(=O)[C@](O)([C@@H]2[C@H]3O)C2=COc3cc(O)ccc3[C@@H]12</smiles> <smiles>CC1(C)[C@@H]2C[C@]3(O)CC(=O)[C@](O)([C@@H]2[C@H]3O)C2=COc3cc(O)ccc3[C@@H]12</smiles> is miroestrol. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H]C(=O)CNC(=O)Cc1ccccc1</smiles> <smiles>[H]C(=O)CNC(=O)Cc1ccccc1</smiles> is degradation product of benzylpenicillin in which the thiolamino acid penicillamine and carbon dioxide from the labile carboxyl group have been lost, leaving a phenylacetylamino-acetaldehyde. It has the role of allergen . Its functional parent is acetaldehyde . Its functional parent is phenylacetic acid . It is also related to or classified as amino aldehyde .


The molecule <smiles>CCCCCC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O</smiles> is a polyketide that is anthraquinone bearing four hydroxy substituents at positions 1, 3, 6 and 8 as well as a hexanoyl substituent at position 2. It has a role as a fungal metabolite. It is a polyketide and a tetrahydroxyanthraquinone. It is a conjugate acid of a norsolorinate(1-).


The molecule <smiles>C(CC(=O)[O-])[C@@H](C=O)N</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (S)-4-amino-5-oxopentanoic acid. It is a monocarboxylic acid anion and a gamma-amino acid anion. It derives from a valerate. It is a conjugate base of a (S)-4-amino-5-oxopentanoic acid.


The molecule <smiles>CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C</smiles> is a branched alkane that is nonane carrying seven methyl substituents at positions 2, 2, 4, 4, 6, 8 and 8.


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> is deapio-platycodin D. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>[H]C(N[C@@H](C([O-])=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O</smiles> <smiles>[H]C(N[C@@H](C([O-])=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O</smiles> is the conjugate base of benzylpenicillenic acid. It has the role of allergen . It is also related to or classified as penicillinate anion  .


The molecule <smiles>C[C@]12CCC/C(=C\\C=C/3\\C[C@H](CCC3=C)O)/[C@@H]1CC[C@@H]2[C@](C)(CC(CC(C)(C)O)O)O</smiles> is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration), 23 and 25. It has a role as a human metabolite and a rat metabolite. It is a hydroxycalciol, a member of D3 vitamins and a tetrol.


The molecule <smiles>C1=CC=CC=C1/C=C/[C@@H](C#N)O</smiles> <smiles>C1=CC=CC=C1/C=C/[C@@H](C#N)O</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin  .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It is also related to or classified as acetamides , amino disaccharide , glycosylgalactose derivative .


The molecule <smiles>C1=NC(=O)NC(=C1CO)N</smiles> is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a hydroxymethyl group. It has a role as a human metabolite and a mouse metabolite. It is an aminopyrimidine, a nucleobase analogue, a pyrimidone and an aromatic primary alcohol. It derives from a cytosine.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H](C=C(O4)C(=O)[O-])O)O)O)O</smiles> is a carbohydrate acid anion that results from the deprotonation of the carboxylic acid group of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp. The major species at pH 7.3. It is a conjugate base of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp.


The molecule <smiles>C([C@H](C(=O)[O-])[NH3+])OP(=O)([O-])[O-]</smiles> is an O-phosphonatooxyserine(2-) that is the dianion of O-phospho-D-serine. It has a role as a human metabolite. It is a conjugate base of an O-phospho-D-serine.


The molecule <smiles>O(C1=C2C=3C(=NC=CC3C(OC)=C1OC)C4=C(C2=O)C=C(OC)C=C4)C</smiles> <smiles>O(C1=C2C=3C(=NC=CC3C(OC)=C1OC)C4=C(C2=O)C=C(OC)C=C4)C</smiles> is an isoquinoline alkaloid that is dibenzo[de,h]quinolin-7-one carrying four methoxy substituents at positions 4, 5, 6 and 9. It has the role of antineoplastic agent . It has the role of platelet aggregation inhibitor . It has the role of plant metabolite .     It is also related to or classified as polyether  . It is also related to or classified as isoquinoline alkaloid , aromatic ether , organic heterotetracyclic compound , cyclic ketone , aromatic ketone .


The molecule <smiles>C1=CC(=CN=C1)CNC(=O)C2=NOC(=C2)C3=CC=CO3</smiles> <smiles>C1=CC(=CN=C1)CNC(=O)C2=NOC(=C2)C3=CC=CO3</smiles> is 5-(2-furanyl)-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1cc(N)c(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1cc(N)c(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C</smiles> is 7-aminoactinomycin D. It has the role of fluorochrome . It is also related to or classified as chromopeptide .


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


The molecule <smiles>C=1C(=CC=C(C1Cl)CN2C(C(CO2)(C)C)=O)Cl</smiles> <smiles>C=1C(=CC=C(C1Cl)CN2C(C(CO2)(C)C)=O)Cl</smiles> is an isoxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2,4-dichlorobenzyl group at position 2 and two methyl groups at position 4. It is a herbicide used for the control of annual ryegrass (including herbicide resistant biotypes) and regionally specific broadleaf weeds. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of agrochemical . It is also related to or classified as dichlorobenzene  . It is also related to or classified as isoxazolidinone .


The molecule <smiles>CCCCCC1=CC(=C(C(=C1C(=O)O)[O-])C/C=C(\\C)/CCC=C(C)C)O</smiles> is a dihydroxybenzoate that is the conjugate base of cannabigerolic acid, obtained by deprotonation of the carboxy group. It derives from an olivetolate. It is a conjugate base of a cannabigerolic acid.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3OC(C)=O)[C@@]2(C)CO)[C@@H]1O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3OC(C)=O)[C@@]2(C)CO)[C@@H]1O</smiles> is 2''O-acetylpolygalacin D2. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC1=[N+](C2=CC=CC=C2C(C1=O)(C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)[O-]</smiles> is a member of the class of quinoline N-oxides that is 4-hydroxy-2-methyl-3-oxo-3,4-dihydroquinoline-1-oxide carrying an additional (2E,6E)-farnesyl group at position 4. It has a role as a bacterial metabolite. It is a quinoline N-oxide, an olefinic compound, a tertiary alcohol, a cyclic ketone and a tertiary alpha-hydroxy ketone.


The molecule <smiles>C1=CC=CC=C1CC[C@@H](C#N)O</smiles> <smiles>C1=CC=CC=C1CC[C@@H](C#N)O</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin  .


The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(O)(O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2</smiles> <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(O)(O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2</smiles> is an organophosphate oxoanion arising from deprotonation of the two diphosphate OH groups of Mo(V)-molybdopterin cytosine dinucleotide; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O</smiles> is dianion of maltose 6'-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of an alpha-maltose 6'-phosphate.


The molecule <smiles>OC(=O)CC(O)(CC(O)=O)C([O-])=O</smiles> <smiles>OC(=O)CC(O)(CC(O)=O)C([O-])=O</smiles> is A citrate(1-) that is the conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate. It is a conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate . It is also related to or classified as citrate(1-) .


The molecule <smiles>OC(=O)CC(O)(CC([O-])=O)C([O-])=O</smiles> <smiles>OC(=O)CC(O)(CC([O-])=O)C([O-])=O</smiles> is A citrate(2-) that is the conjugate base of 3,4-dicarboxy-3-hydroxybutanoate. It is also related to or classified as citrate(2-) .


The molecule <smiles>CC([NH3+])C(=O)CCCCCC([O-])=O</smiles> <smiles>CC([NH3+])C(=O)CCCCCC([O-])=O</smiles> is zwitterionic form of 8-amino-7-oxononanoic acid having an anionic carboxy group and a protonated nitrogen. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)COS(=O)(=O)O)O)O)O)O</smiles> is a glycosylglucose derivative that consists of 6-sulfated beta-D-glucose with a beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate.


The molecule <smiles>C1(=CC=CC=C1)C[C@H](O)C#N</smiles> <smiles>C1(=CC=CC=C1)C[C@H](O)C#N</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin  .


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


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](OC(C)=O)[C@H]3O)[C@@]2(C)CO)[C@@H]1O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](OC(C)=O)[C@H]3O)[C@@]2(C)CO)[C@@H]1O</smiles> is 3''O-acetylpolygalacin D2. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[W]4(=O)(SC5=C(S4)[C@]4([H])NC6=C(N[C@]4([H])O[C@@H]5COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C4N=C(N)NC5=O)N=C(N)NC6=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3</smiles> <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[W]4(=O)(SC5=C(S4)[C@]4([H])NC6=C(N[C@]4([H])O[C@@H]5COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C4N=C(N)NC5=O)N=C(N)NC6=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of oxotungsten-bis(molybdopterin guanine dinucleotide); major species at pH 7.3. It is also related to or classified as organophosphate oxoanion , W-molybdopterin cofactor .


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O</smiles> is a triterpenoid saponin with gypsogenic acid as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a gypsogenic acid. It derives from a hydride of an oleanane.


The molecule <smiles>C[C@H](CCCC(C)C)COS(=O)(=O)[O-]</smiles> is the (R)-enantiomer of 2,6-dimethylheptyl sulfate. It has been isolated from Daphnia pulex. It is a conjugate base of a (2R)-2,6-dimethylheptyl hydrogen sulfate. It is an enantiomer of a (2S)-2,6-dimethylheptyl sulfate.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#18, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#18.


The molecule <smiles>[H][C@@]12CCC[C@@]1(C)C[C@@H](CC[C@@H]2C)C(C)C</smiles> <smiles>[H][C@@]12CCC[C@@]1(C)C[C@@H](CC[C@@H]2C)C(C)C</smiles> is ambrosane. It is also related to or classified as sesquiterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)I)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)I)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-iodobenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is 4-iodobenzoate . Its functional parent is adenosine 5'-monophosphate(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> is an N-acetyl-D-galactosamine having beta-configuration at the anomeric centre. It has the role of epitope . It is also related to or classified as N-acetyl-D-galactosamine  .


The molecule <smiles>CCCCCCCCCCCC(CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1[NH3+])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine, having an anionic diphosphate function and a protonated primary amino group. It is a conjugate base of an UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@]2(C)CO)[C@@H]1O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@]2(C)CO)[C@@H]1O</smiles> is polygalacin D2. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C(/C=C\\CCCCCCC(=O)O)OO</smiles> is a hydroperoxyicosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 10. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,11Z,14Z)-10-hydroperoxyicosatrienoate.


The molecule <smiles>C\C=C/CCCCCCCCCCCCC(O)=O</smiles> <smiles>C\C=C/CCCCCCCCCCCCC(O)=O</smiles> is A hexadecenoic acid in which the double bond is located at position 14 and has cis-configuration. It has the role of human metabolite . It is also related to or classified as hexadecenoic acid .


The molecule <smiles>COc1cc(\C=C\c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O</smiles> <smiles>COc1cc(\C=C\c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O</smiles> is Isorhapontin. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(O)c(CC=C(C)C)cc21</smiles> <smiles>[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(O)c(CC=C(C)C)cc21</smiles> is A member of the class of pterocarpans that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 2 is substituted by a 3-methylbut-2-en-1-yl group. Its functional parent is 3,6,9-trihydroxypterocarpan . It is also related to or classified as pterocarpans  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>COC1=C(C(=C2C(=C1)C=C(N2)C(=O)NC3=C(C4=CC=CC=C4C(=C3)N)CCCl)OC)OC</smiles> is an indolecarboxamide obtained by the formal condensation of the carboxy group of 5,6,7-trimethoxyindole-2-carboxylic acid with the 2-amino group of 1-(2-chloroethyl)-2,4-diaminonaphthalene. It has a role as an antineoplastic agent. It is an indolecarboxamide, an aromatic amine, an aromatic ether and an organochlorine compound.


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)C(=O)CN(C)C</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)C(=O)CN(C)C</smiles> is N-[(4R,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1C(CC(C(O1)OC(C)CCCCCCCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (15R)-15-hydroxypalmitic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (15R)-15-hydroxypalmitic acid. It is a conjugate acid of an ascr#28(1-).


The molecule <smiles>OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12</smiles> <smiles>OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12</smiles> is A member of the class of indazoles that is 1H-indazole that is substituted at positions 1 and 3 by 2,4-dichlorobenzyl and carboxy groups, respectively. It has the role of antispermatogenic agent . It has the role of geroprotector . It has the role of antineoplastic agent . It has the role of EC 2.7.1.1 (hexokinase) inhibitor . It is also related to or classified as dichlorobenzene  . It is also related to or classified as monocarboxylic acid , indazoles .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1[C@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)OC(=O)C(C)(C)O)OC(=O)C)O)O)C</smiles> is a limonoid that is the 30-acetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a trichagmalin F, a 2-hydroxyisobutyric acid and a tiglic acid.


The molecule <smiles>O=C([O-])C([NH3+])CCCNC(NC)=[NH+]C</smiles> <smiles>O=C([O-])C([NH3+])CCCNC(NC)=[NH+]C</smiles> is N(omega),N('omega)-dimethyl-L-argininium(1+). It is a conjugate acid of N(omega),N'(omega)-dimethyl-L-arginine . It is also related to or classified as dimethylargininium(1+) .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@@]2([H])O[C@@H]2O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2OC(C)=O)[C@@]1(C)CO</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@@]2([H])O[C@@H]2O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2OC(C)=O)[C@@]1(C)CO</smiles> is 2''O-acetylpolygalacin D. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CO)CN2C)c34</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CO)CN2C)c34</smiles> is an alkaloid of the ergoline family that occurs as a minor constituent in some species of fungi and in the morning glory family of plants. Its structure is that of ergoline with a methyl group at N-6 and a beta-hydroxymethyl substituent at C-8. It is also related to or classified as ergoline alkaloid .


The molecule <smiles>CCC(=O)C</smiles> is a dialkyl ketone that is a four-carbon ketone carrying a single keto- group at position C-2. It has a role as a polar aprotic solvent and a bacterial metabolite. It is a dialkyl ketone, a methyl ketone, a volatile organic compound and a butanone.


The molecule <smiles>C=1C(=CC=CC1)C(C=O)C</smiles> <smiles>C=1C(=CC=CC1)C(C=O)C</smiles> is A member of the class of phenylacetaldehydes that is phenylacetaldehyde in which a hydrogen alpha to the aldehyde carbonyl group has been replaced by a methyl group. The major species at pH 7.3. It is also related to or classified as phenylacetaldehydes .


The molecule <smiles>C1=CC2=C(C(=C1)Cl)SC=C2CO[C@@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of arasertaconazole and nitric acid. The active R-enantiomer of sertaconazole nitrate that is used for treatment of vulvovaginal candidiasis. The racemate itself is also used as a broad-spectrum antifungal drug. It is an organic nitrate salt, a conazole antifungal drug and an imidazole antifungal drug. It contains an arasertaconazole(1+). It is an enantiomer of a (S)-sertaconazole nitrate.


The molecule <smiles>OC(=O)CC(O)(CC([O-])=O)C(O)=O</smiles> <smiles>OC(=O)CC(O)(CC([O-])=O)C(O)=O</smiles> is A citrate(1-) that is the conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate. It is a conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate . It is a conjugate acid of 3-carboxy-3-hydroxypentanedioate . It is also related to or classified as citrate(1-) .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> is N-[(5S,6R,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]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=NC2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is the pteridine that is lumazine substituted with a methyl group at C-6, a hydroxy group at C-7 and a 1-D-ribityl group at N-8. It has a role as an EC 2.5.1.9 (riboflavin synthase) inhibitor. It derives from a lumazine and a ribitol.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@@]2([H])O[C@@H]2O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](OC(C)=O)[C@H]2O)[C@@]1(C)CO</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@@]2([H])O[C@@H]2O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](OC(C)=O)[C@H]2O)[C@@]1(C)CO</smiles> is 3''O-acetylpolygalacin D. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC1=CC(=C(C=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)OC</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid with methanol. It is a methyl ester and an imidazolone. It derives from a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid.


The molecule <smiles>CCCCCCC(O)CCCCCCCO</smiles> <smiles>CCCCCCC(O)CCCCCCCO</smiles> is A tetradecanediol that is tetradecane carrying hydroxy groups at positions 1 and 8. It is also related to or classified as tetradecanediol .


The molecule <smiles>[I-].[I-].[I-].[I-].[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C</smiles> <smiles>[I-].[I-].[I-].[I-].[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C</smiles> is ToTo-3. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic iodide salt .


The molecule <smiles>C1C[C@@H]2C[C@H]1[C@H]([C@]2(C(=O)C3=CC=CC=C3)N)C4=CC=CC=C4</smiles> is an aromatic ketone that is norbornane with 2-endo-amino, 2-exo-benzoyl and 3-exo-phenyl substituents. It has a role as an epitope. It is a primary amino compound and an aromatic ketone. It derives from a hydride of a norbornane.


The molecule <smiles>N#Cc1c2ccccc2c(C#N)c2ccccc12</smiles> <smiles>N#Cc1c2ccccc2c(C#N)c2ccccc12</smiles> is an anthracenedinitrile carrying cyano groups at positions 9 and 10.  It is also related to or classified as anthracenedinitrile  . It is also related to or classified as acene-9,10-dinitrile .


The molecule <smiles>C(CCCCCC([C@H](C)[NH3+])=O)(=O)[O-]</smiles> <smiles>C(CCCCCC([C@H](C)[NH3+])=O)(=O)[O-]</smiles> is (8S)-8-amino-7-oxononanoic acid zwitterion. It is also related to or classified as 8-amino-7-oxononanoic acid zwitterion  .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO[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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(C)=O)O)O)NC(C)=O)O[C@H]8[C@@H]([C@H]([C@@H](O[C@@H]8CO)O)O)O)O)NC(C)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO[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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(C)=O)O)O)NC(C)=O)O[C@H]8[C@@H]([C@H]([C@@H](O[C@@H]8CO)O)O)O)O)NC(C)=O</smiles> is A branched amino octasaccharide in which a beta-D-galactosyl-(1->)-beta-D-glucose disaccharide carries beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl and beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl units via (1->3) and (1->6) linkages respectively. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>COC1=C(C=CC(=C1)O)C(=O)CC(=O)C2=CC=C(C=C2)[O-]</smiles> is a phenolate anion that is the conjugate base of 2'-O-methyllicodione, obtained by deprotonation of the phenolic hydroxy group at position 4; major species at pH 7.3. It is a conjugate base of a 2'-O-methyllicodione.


The molecule <smiles>CC1=C(C(CCC1)(C)C)CC/C(=C/OC=O)/C</smiles> is an apo carotenoid sesquiterpenoid that consists of a cylohexene ring substituted by methyl groups at positions 2, 6 and 6 and a (1E)-1-(formyloxy)-2-methylbut-1-en-4-yl group at position 2. It has a role as an animal metabolite and a luciferin. It is an apo carotenoid sesquiterpenoid and a formate ester.


The molecule <smiles>CCCCCCCCC(O)CCCCCO</smiles> <smiles>CCCCCCCCC(O)CCCCCO</smiles> is A tetradecanediol that is tetradecane carrying hydroxy groups at positions 1 and 6. It is also related to or classified as tetradecanediol .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@@]2([H])O[C@@H]2O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@]1(C)CO</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@@]2([H])O[C@@H]2O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@]1(C)CO</smiles> is polygalacin D. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>O[Fe]1S[Fe](O[Fe])[S]1[Fe]</smiles> <smiles>O[Fe]1S[Fe](O[Fe])[S]1[Fe]</smiles> is A hybrid iron-sulfur-oxygen cluster in which four iron atoms are linked by two sulfur and two oxygen bridging ligands. It has the role of cofactor . It is also related to or classified as metal-sulfur-oxygen cluster .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)O</smiles> is a member of the class of phenols that is phenol substituted by methoxy groups at positions 3, 4 and 5. It has a role as a plant metabolite. It is a member of phenols and a member of methoxybenzenes.


The molecule <smiles>CC1=C(SC2=NC=NC(=C12)NNC3=C4C=CC=CC4=NC3=O)C</smiles> <smiles>CC1=C(SC2=NC=NC(=C12)NNC3=C4C=CC=CC4=NC3=O)C</smiles> is 3-[(5,6-dimethyl-4-thieno[2,3-d]pyrimidinyl)hydrazo]-2-indolone. Its functional parent is alpha-amino acid . It is also related to or classified as thienopyrimidine  . It is also related to or classified as organooxygen compound , organonitrogen compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCC(=O)CC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 5-hydroxy-3-oxopentanoic acid with ascarylopyranose (the alpha anomer). It is an omega-hydroxy fatty acid ascaroside and a 3-oxo monocarboxylic acid. It is a conjugate acid of a bkos#9(1-).


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-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>CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F</smiles> is a fluoroquinolone antibiotic that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6, 7 and 8 by 2-fluoroethyl, carboxy, fluoro, 4-methylpiperazin-1-yl and fluoro groups, respectively. It is active against many Gram-positive and Gram-negative bacteria. It has a role as a topoisomerase IV inhibitor, an antibacterial drug and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a member of quinolines, a fluoroquinolone antibiotic, a difluorobenzene, a N-alkylpiperazine and a monocarboxylic acid.


The molecule <smiles>Cc1nc2c(nc(=O)[n-]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1O</smiles> <smiles>Cc1nc2c(nc(=O)[n-]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1O</smiles> is the anion formed from 6-methyl-7-oxo-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups). It is the major species at physiological pH. Its functional parent is ribitol . Its functional parent is lumazine . It is also related to or classified as organic anion .


The molecule <smiles>[H]C(=O)C(=O)COP(O)(O)=O</smiles> <smiles>[H]C(=O)C(=O)COP(O)(O)=O</smiles> is A 2-oxo aldehyde consisting of pyruvaldehyde having a phosphooxy group at the 3-position. It is a conjugate acid of hydroxypyruvaldehyde phosphate(2-) . It is also related to or classified as 2-oxo aldehyde  .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins D that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,9alpha,13E,15S- stereoisomer). It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a prostaglandin D2(1-).


The molecule <smiles>C1CCN(CC1)C(=O)OC2=C3C(=C(C=C2)Cl)C=CC=N3</smiles> <smiles>C1CCN(CC1)C(=O)OC2=C3C(=C(C=C2)Cl)C=CC=N3</smiles> is 1-piperidinecarboxylic acid (5-chloro-8-quinolinyl) ester.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


The molecule <smiles>CC1=CC(=C(C(=C1)[O-])C(=O)C2=C(C=C(C=C2OC)O)C(=O)O)[O-]</smiles> is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and one of the ortho-phenolic groups of demethylsulochrin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a demethylsulochrin(1-).


The molecule <smiles>CCCCCCCCCC(O)CCCCO</smiles> <smiles>CCCCCCCCCC(O)CCCCO</smiles> is A tetradecanediol that is tetradecane carrying hydroxy groups at positions 1 and 5. It is also related to or classified as tetradecanediol .


The molecule <smiles>C(=N)(N)NCCCC(O)=O</smiles> <smiles>C(=N)(N)NCCCC(O)=O</smiles> is the 4-guanidino derivative of butanoic acid. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of fungal metabolite . Its functional parent is butyric acid . It is a conjugate acid of 4-guanidinobutanoate . It is also related to or classified as guanidines .


The molecule <smiles>CC1=CC=CC=C1</smiles> is the simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent. It has a role as a non-polar solvent, a cholinergic antagonist, a neurotoxin and a fuel additive. It is a methylbenzene, a volatile organic compound and a member of toluenes.


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CCCC=CCC=CCC=CCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CCCC=CCC=CCC=CCC=CCCCCC</smiles> is (3E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA(4-). It is also related to or classified as trans-3-enoyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)C2(CO)CO)[C@@H]1O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)C2(CO)CO)[C@@H]1O</smiles> is platycodin D2. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C[C@@]12C[C@@H](OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]21)c1ccoc1</smiles> <smiles>C[C@@]12C[C@@H](OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]21)c1ccoc1</smiles> is Chasmanthin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)C1=CC2=C(C=C1)[C@]3(CCCC([C@@H]3CC2=O)(C)C)C</smiles> is an abietane diterpenoid that is abieta-8,11,13-triene substituted by an oxo group at position 7. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tricyclic diterpenoid and an abietane diterpenoid.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2OC(C)=O)C1(CO)CO</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2OC(C)=O)C1(CO)CO</smiles> is 2''O-acetylplatycodin D. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>O[Te](O)(O)(O)(O)[O-]</smiles> is a monovalent inorganic anion that consists of orthotelluric acid where one of the six OH groups has been deprotonated. It is an orthotellurate ion and a monovalent inorganic anion. It is a conjugate base of an orthotelluric acid. It is a conjugate acid of an orthotellurate(2-).


The molecule <smiles>CC(C)c1ccc(NC(=O)N(C)C)cc1</smiles> <smiles>CC(C)c1ccc(NC(=O)N(C)C)cc1</smiles> is A member of the class of phenylureas that is 1,1-dimethylurea substituted by a p-cumenyl group at position 3. A selective, systemic herbicide used to control annual grasses and broadleaf weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. 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 3-(3,4-substituted-phenyl)-1,1-dimethylurea  .


The molecule <smiles>CCCCCCCCCCC(O)CCCO</smiles> <smiles>CCCCCCCCCCC(O)CCCO</smiles> is A tetradecanediol that is tetradecane carrying hydroxy groups at positions 1 and 4. It is also related to or classified as tetradecanediol .


The molecule <smiles>CCCCCCCCCCC(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)O</smiles> is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxydodecanoyl-CoA; major species at pH 7.3. It derives from a lauroyl-CoA(4-). It is a conjugate base of a 2-hydroxydodecanoyl-CoA.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)CO</smiles> is A glycosyl alditol consisting of alpha-D-glucopyranose and D-galactitol residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is galactitol . Its functional parent is alpha-D-galactose . It is also related to or classified as glycosyl alditol .


The molecule <smiles>CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C</smiles> is a cyclopropanecarboxylate ester obtained by formal condensation between 3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It is the active insecticide of the proinsecticide tralomethrin. It has a role as a pyrethroid ester insecticide, an agrochemical, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a calcium channel agonist. It is an aromatic ether, an organobromine compound, a nitrile and a cyclopropanecarboxylate ester. It derives from a cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid.


The molecule <smiles>CC1(C)O[C@]2(C)CC[C@H]1C[C@H]2O</smiles> <smiles>CC1(C)O[C@]2(C)CC[C@H]1C[C@H]2O</smiles> is A cineole in which the 1,8-cineole skeleton is substituted at C-2 with a hydroxy group oriented endo (R configuration). It is also related to or classified as cineole .


The molecule <smiles>CCCN[C@H]1CCC2=C(C1)SC(=N2)N.O.Cl.Cl</smiles> is a hydrate that is the monohydrate of the dihydrochloride salt of pramiprexole. It has a role as a dopamine agonist and an antiparkinson drug. It contains a member of pramipexole hydrochloride anhydrous and a pramipexole(2+).


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CC=CCC=CCC=CCC=CCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CC=CCC=CCC=CCC=CCC=CCCCCC</smiles> is (2E,4Z,7Z,10Z,13Z,16Z)-docosahexaenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-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]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4S,7R,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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]2C[NH+]3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of ajmalicine. The major species at pH 7.3. It is a conjugate acid of an ajmalicine.


The molecule <smiles>C(CCN=C(N)N)CNCCCN</smiles> is a guanidine that consists of agmatine having a 3-aminopropyl group attached to the N-1 position. It derives from an agmatine. It is a conjugate base of a N(1)-aminopropylagmatine(3+).


The molecule <smiles>CCCCCCCCCCCC(O)CCO</smiles> <smiles>CCCCCCCCCCCC(O)CCO</smiles> is A tetradecanediol that is tetradecane carrying hydroxy groups at positions 1 and 3. It is also related to or classified as tetradecanediol .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](OC(C)=O)[C@H]2O)C1(CO)CO</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](OC(C)=O)[C@H]2O)C1(CO)CO</smiles> is 3''O-acetylplatycodin D. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CC(=O)NCCCCC(=O)O</smiles> is a member of the class of acetamides that is the acetyl derivative of 5-aminopentanoic acid. It has a role as a metabolite. It derives from a 5-aminopentanoic acid. It is a conjugate acid of a 5-acetamidopentanoate.


The molecule <smiles>C1C=CCC(C([O-])=O)=C1</smiles> <smiles>C1C=CCC(C([O-])=O)=C1</smiles> is major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cycloalkadiene  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1CCCN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C</smiles> is a 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate that is the (S)-enantiomer of paliperidone palmitate. It is an enantiomer of a (R)-paliperidone palmitate.


The molecule <smiles>CCCCCCCCCCCC(CC(=O)O)O</smiles> is a 3-hydroxy fatty acid that is tetradecanoic (myristic) acid substituted at position 3 by a hydroxy group It has a role as a bacterial metabolite and a human metabolite. It is a 3-hydroxy fatty acid, a long-chain fatty acid and a 3-hydroxy monocarboxylic acid. It derives from a tetradecanoic acid. It is a conjugate acid of a 3-hydroxytetradecanoate.


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> is platycodin D. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC(=O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O</smiles> <smiles>CC(=O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O</smiles> is A ketohexose monophosphate having keto groups at the 2- and 5-positions, hydroxy groups at the 3- and 4-positions and the phosphate group at the 6-position. It is a conjugate acid of 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate(2-) . It is also related to or classified as ketohexose monophosphate .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl groups are both specified as oleoyl; major species at pH 7.3. It is a N-acylphosphatidylethanolamine(1-) and a N-arachidonoyl-1,2-diacyl-sn-glycero-3-phosphoethanolamine(1-). It is a conjugate base of a N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CC(=O)N[C@H]1CCCN2O[Fe-3]3456ON(CCC[C@H](NC(C)=O)C(=O)OCC\C(C)=C/C(=[O+]3)N(CCC[C@H](NC(C)=O)C(=O)OCC\C(C)=C/C2=[O+]4)O5)C(\C=C(C)/CCOC1=O)=[O+]6</smiles> <smiles>CC(=O)N[C@H]1CCCN2O[Fe-3]3456ON(CCC[C@H](NC(C)=O)C(=O)OCC\C(C)=C/C(=[O+]3)N(CCC[C@H](NC(C)=O)C(=O)OCC\C(C)=C/C2=[O+]4)O5)C(\C=C(C)/CCOC1=O)=[O+]6</smiles> is an hydroxamate siderophore produced by several fungal species. It is also related to or classified as iron coordination entity , organonitrogen compound .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(O)=O</smiles> is A docosatetraenoic acid carrying four cis-double bonds at positions 10, 13, 16 and 19. It is a conjugate acid of lynenic acid anion . It is also related to or classified as docosatetraenoic acid .


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)CCCCCCCCCCC2=CC=C(C=C2)OC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-methoxyphenyl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.


The molecule <smiles>[I-].[I-].[I-].[I-].[H]C(=C1Sc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Sc4ccccc4N3C)c3ccccc23)c2ccccc12</smiles> <smiles>[I-].[I-].[I-].[I-].[H]C(=C1Sc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Sc4ccccc4N3C)c3ccccc23)c2ccccc12</smiles> is ToTo-1. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic iodide salt .


The molecule <smiles>CN1[C@@H](CCC1=O)C(=O)OC</smiles> is an alpha-amino acid ester that is the methyl ester of 1-methyl-5-oxo-L-proline. It is a L-proline derivative and an alpha-amino acid ester.


The molecule <smiles>Oc1ccc(cc1[N+]([O-])=O)[As](O)(O)=O</smiles> <smiles>Oc1ccc(cc1[N+]([O-])=O)[As](O)(O)=O</smiles> is an organoarsonic acid where the organyl group is 4-hydroxy-3-nitrophenyl. It has the role of agrochemical . It has the role of coccidiostat . It has the role of antibacterial drug . It has the role of animal growth promotant . Its functional parent is phenylarsonic acid . It is also related to or classified as organoarsonic acid , 2-nitrophenols .


The molecule <smiles>OC(CC/C=C/C=C\[C@@H](O)CCCC(O)=O)C/C=C\C=C\[C@@H](O)CC</smiles> <smiles>OC(CC/C=C/C=C\[C@@H](O)CCCC(O)=O)C/C=C\C=C\[C@@H](O)CC</smiles> is 10,11-Dihydro-Resolvin E1. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


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


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


The molecule <smiles>C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NC3=CC=C(C=C3)C(=O)O</smiles> is the dipeptide obtained by condensation of N-benzoyl-L-tyrosine with 4-aminobenzoic acid. Used as a noninvasive screening test for exocrine pancreatic insufficiency and to monitor the adequacy of supplemental pancreatic therapy, it is given by mouth: the amount of 4-aminobenzoic acid and its metabolites excreted in the urine is taken as a measure of the chymotrypsin-secreting activity of the pancreas. It has a role as a diagnostic agent, an indicator and a reagent.


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O[C@]2([H])OC[C@](O)(CO)[C@H]2O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](CO)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O[C@]2([H])OC[C@](O)(CO)[C@H]2O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](CO)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@@H]1O</smiles> is Platyconic acid A. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl</smiles> is a N-arylpiperazine, a N-alkylpiperazine, a member of triazoles, a member of monochlorobenzenes and an aromatic ether. It has a role as an antidepressant, a serotonergic antagonist, a serotonin uptake inhibitor, an alpha-adrenergic antagonist and an analgesic.


The molecule <smiles>[H]C(=CC([H])=C(O)C(O)=O)C(=O)C1=CC=CC=C1N</smiles> <smiles>[H]C(=CC([H])=C(O)C(O)=O)C(=O)C1=CC=CC=C1N</smiles> is A 6-oxo monocarboxylic acid that is 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid in with one of the ortho positions of the phenyl ring is substituted by an amino group. It is a conjugate acid of 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate . It is also related to or classified as enol  . It is also related to or classified as 6-oxo monocarboxylic acid , substituted aniline , amino monocarboxylic acid , aromatic ketone , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>Cc1nnc2c3ccccc3cnn12</smiles> <smiles>Cc1nnc2c3ccccc3cnn12</smiles> is A 1,2,4-triazolo[3,4-a]phthalazine having a methyl substituent at the 3-position. It is also related to or classified as triazolophthalazine .


The molecule <smiles>[HH]</smiles> is an elemental molecule consisting of two hydrogens joined by a single bond. It has a role as an antioxidant, an electron donor, a fuel, a human metabolite and a member of food packaging gas. It is an elemental hydrogen, a gas molecular entity and an elemental molecule.


The molecule <smiles>OC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC([O-])=O)CC(O)=O</smiles> <smiles>OC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC([O-])=O)CC(O)=O</smiles> is pentetate(1-). It is a conjugate acid of pentetate(2-) . It is also related to or classified as pentacarboxylic acid anion .


The molecule <smiles>N[C@@H]([C@H](O)CF)C(O)=O</smiles> <smiles>N[C@@H]([C@H](O)CF)C(O)=O</smiles> is 4-fluoro-L-threonine. It is also related to or classified as fluoroamino acid , non-proteinogenic L-alpha-amino acid , L-threonine derivative .


The molecule <smiles>C[C@]12CCC/C(=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@@]4(C[C@H](CO4)CC(C)(C)O)C</smiles> is a hydroxycalciol that is calcitriol which has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding oxolane ring (the 20S,23R stereoisomer). It is less calcemic towards the vitamin D nuclear receptor than 1alpha,25-dihydroxyvitamin D3 in vivo. It is a member of oxolanes and a hydroxycalciol. It derives from a calcitriol.


The molecule <smiles>C1(C(CCl)CN(C=2C=C(C(F)(F)F)C=CC2)C1=O)Cl</smiles> <smiles>C1(C(CCl)CN(C=2C=C(C(F)(F)F)C=CC2)C1=O)Cl</smiles> is flurochloridone. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of agrochemical . It is also related to or classified as organochlorine compound  . It is also related to or classified as pyrrolidines , (trifluoromethyl)benzenes .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid.


The molecule <smiles>NC(=O)N1C(=O)\C(=C(/O)c2cccs2)c2cc(Cl)ccc12</smiles> <smiles>NC(=O)N1C(=O)\C(=C(/O)c2cccs2)c2cc(Cl)ccc12</smiles> is tenidap. It has the role of non-steroidal anti-inflammatory drug . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor .   It is also related to or classified as organochlorine compound  . It is also related to or classified as indoles , thiophenes , ureas .


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> is deapio-platycodin D2. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1</smiles> <smiles>CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has the role of opioid analgesic . It has the role of anaesthetic . It has the role of intravenous anaesthetic . It has the role of mu-opioid receptor agonist . It has the role of anaesthesia adjuvant . It has the role of adjuvant . It is also related to or classified as anilide  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as piperidines .


The molecule <smiles>COC1=CC(=C(C=C1)O)C=O</smiles> is a member of the class of benzaldehydes carrying hydroxy and methoxy substituents at positions 2 and 5 respectively. It is a member of benzaldehydes, a monomethoxybenzene and a member of phenols. It derives from a salicylaldehyde.


The molecule <smiles>C=1(C2CCCC[NH2+]2)CCCN(C1)C(=O)C</smiles> <smiles>C=1(C2CCCC[NH2+]2)CCCN(C1)C(=O)C</smiles> is major species at pH 7.3. It is also related to or classified as acetamides , piperidine alkaloid , N-acylpiperidine .


The molecule <smiles>CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1=O</smiles> <smiles>CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1=O</smiles> is isoprothiolane sulfoxide. Its functional parent is isoprothiolane . It is also related to or classified as sulfoxide  . It is also related to or classified as isopropyl ester  .


The molecule <smiles>O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is hexacosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as sphingomyelin  .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCCN)OC)O)NC(=O)CC(C)(C)O</smiles> is an aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having aminoethyl, methyl and 3-hydroxy-3-methylbutanamido substituents at positions 1, 2 and 4, respectively. It derives from a D-galactopyranose.


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


The molecule <smiles>[H][C@@]1(OC[C@H]2O[C@@]([H])(O[C@H]3[C@@H]4C[C@@]5(C)[C@@]([H])(CC[C@]6(C)[C@]5([H])CC=C5[C@]7([H])CC(C)(C)CC[C@@]7([C@H](O)C[C@@]65C)C(=O)O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@]5([H])O[C@@H](C)[C@H](O[C@]6([H])OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O)[C@]3(CO)C(=O)O4)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(OC[C@H]2O[C@@]([H])(O[C@H]3[C@@H]4C[C@@]5(C)[C@@]([H])(CC[C@]6(C)[C@]5([H])CC=C5[C@]7([H])CC(C)(C)CC[C@@]7([C@H](O)C[C@@]65C)C(=O)O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@]5([H])O[C@@H](C)[C@H](O[C@]6([H])OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O)[C@]3(CO)C(=O)O4)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is deapio-platyconic acid B lactone. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC1=NC(=CC=C1)C2=NC3=CC=CC=C3C(=N2)NC4=CC=NC=C4</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by 6-methylpyridin-2-yl and pyridin-4-ylnitrilo groups, respectively. It is an ALK5 and PKN3 kinase inhibitor. It has a role as an EC 2.7.11.30 (receptor protein serine/threonine kinase) inhibitor and an EC 2.7.11.13 (protein kinase C) inhibitor. It is a member of quinazolines, a member of pyridines, a secondary amino compound, an aromatic amine and a member of methylpyridines.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]5O[C@H]5[C@H](O)[C@@H](CO)O[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@@H](O[C@@H]7[C@@H](O)[C@H](C)O[C@@H](O[C@@H]8[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]8O[C@H]8[C@H](O)[C@@H](CO)O[C@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@@H](O[C@@H]%10[C@@H](O)[C@H](C)O[C@@H](O[C@@H]%11[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]%11O[C@H]%11[C@H](O)[C@@H](CO)O[C@H](O[C@@H]%12[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]%12O)[C@@H]%11NC(C)=O)[C@@H]%10O)[C@@H]9O)[C@@H]8NC(C)=O)[C@@H]7O)[C@@H]6O)[C@@H]5NC(C)=O)[C@@H]4O)[C@@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]5O[C@H]5[C@H](O)[C@@H](CO)O[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@@H](O[C@@H]7[C@@H](O)[C@H](C)O[C@@H](O[C@@H]8[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]8O[C@H]8[C@H](O)[C@@H](CO)O[C@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@@H](O[C@@H]%10[C@@H](O)[C@H](C)O[C@@H](O[C@@H]%11[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]%11O[C@H]%11[C@H](O)[C@@H](CO)O[C@H](O[C@@H]%12[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]%12O)[C@@H]%11NC(C)=O)[C@@H]%10O)[C@@H]9O)[C@@H]8NC(C)=O)[C@@H]7O)[C@@H]6O)[C@@H]5NC(C)=O)[C@@H]4O)[C@@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the amino hexadecasaccharide obtained when four molecules of the repeating tetrasacchride unit from Shigella dysenteriae O-specific polysaccharide are joined via alpha-(1->3) linkages. It has the role of hapten . It is also related to or classified as amino oligosaccharide .


The molecule <smiles>COC[C@@H]1CCCN1</smiles> is a member of the class of pyrrolidines in which the only substituent is a methoxymethyl group at position 2 (the S-enantiomer0. It is a member of pyrrolidines and an ether.


The molecule <smiles>C1(C2CCCC[NH2+]2)CCCN=C1</smiles> <smiles>C1(C2CCCC[NH2+]2)CCCN=C1</smiles> is major species at pH 7.3. Its functional parent is anabasine . It is also related to or classified as piperidine alkaloid , pyridine alkaloid .


The molecule <smiles>C1=2C3(C[C@@]4(C1=C(C=C(C2OC)OC)CCN4)[H])C=CC(C=C3)=O</smiles> <smiles>C1=2C3(C[C@@]4(C1=C(C=C(C2OC)OC)CCN4)[H])C=CC(C=C3)=O</smiles> is an isoquinoline alkaloid  with formula C18H19NO3 that is isolated from several species of Stephania. It has the role of plant metabolite .      It is also related to or classified as enone  . It is also related to or classified as isoquinoline alkaloid , aromatic ether , azaspiro compound , organic heterotetracyclic compound , secondary amino compound .


The molecule <smiles>OC(CC(=O)C([O-])=O)C([O-])=O</smiles> <smiles>OC(CC(=O)C([O-])=O)C([O-])=O</smiles> is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 4-hydroxy-2-oxoglutaric acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as oxo dicarboxylate .


The molecule <smiles>C1=C(NC(=O)NC1=O)C(=O)[O-].[Na+]</smiles> is an organic sodium salt comprising equal numbers of sodium and orotate ions. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite and a mouse metabolite. It contains an orotate.


The molecule <smiles>CCOC(=O)C1=CC(=C(C=C1)O)O</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with ethanol. It is the anti-oxidative component of peanut seed testa. It has a role as an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor, an antibacterial agent, an antioxidant, an apoptosis inducer and a plant metabolite. It is an ethyl ester and a member of catechols. It derives from a 3,4-dihydroxybenzoic acid.


The molecule <smiles>CC1=CC(=NO1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O</smiles> is a monocarboxylic acid amide that is piroxicam in which the pyrid-2-yl group is replaced by a 5-methyl-1,2-oxazol-3-yl group. A non-steroidal anti-inflammatory drug, it was withdrawn from the market in the 1980s following its association with cases of Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug and an antirheumatic drug. It is a benzothiazine, a member of isoxazoles and a monocarboxylic acid amide.


The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O</smiles> is a trihydroxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6 and 4' have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii and Athroisma proteiforme. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, an antineoplastic agent and a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone.


The molecule <smiles>[H][C@@]1(OC[C@H]2O[C@@]([H])(O[C@H]3[C@@H]4C[C@@]5(C)[C@@]([H])(CC[C@]6(C)[C@]5([H])CC=C5[C@]7([H])CC(C)(C)CC[C@@]7([C@H](O)C[C@@]65C)C(=O)O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@]5([H])O[C@@H](C)[C@H](O[C@]6([H])OC[C@@H](O)[C@H](O[C@]7([H])OC[C@](O)(CO)[C@H]7O)[C@H]6O)[C@@H](O)[C@H]5O)[C@]3(CO)C(=O)O4)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(OC[C@H]2O[C@@]([H])(O[C@H]3[C@@H]4C[C@@]5(C)[C@@]([H])(CC[C@]6(C)[C@]5([H])CC=C5[C@]7([H])CC(C)(C)CC[C@@]7([C@H](O)C[C@@]65C)C(=O)O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@]5([H])O[C@@H](C)[C@H](O[C@]6([H])OC[C@@H](O)[C@H](O[C@]7([H])OC[C@](O)(CO)[C@H]7O)[C@H]6O)[C@@H](O)[C@H]5O)[C@]3(CO)C(=O)O4)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is platyconic acid B lactone. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds.


The molecule <smiles>O1C23[C@]4(C([C@@]5(C(C[C@H]4O)C([C@H](OC(=O)C)C[C@@H]5OC(=O)C)(C)C)C)CC[C@]2([C@@H](OC(=O)C13)C(OC)=O)C)C</smiles> <smiles>O1C23[C@]4(C([C@@]5(C(C[C@H]4O)C([C@H](OC(=O)C)C[C@@H]5OC(=O)C)(C)C)C)CC[C@]2([C@@H](OC(=O)C13)C(OC)=O)C)C</smiles> is DESACETYL (7)KHIVORINIC ACID, METHYL ESTER. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylmannose consisting of an beta-D-galactosyl residue attached to alpha-D-mannose at the 3-position. It has the role of epitope . It is also related to or classified as glycosylmannose .


The molecule <smiles>O1[C@]2(C3C(C4C(C2)([C@H](CC4)C(=O)CO)C1O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)CCC=6[C@@]3(CCC(=O)C6)C)[H]</smiles> <smiles>O1[C@]2(C3C(C4C(C2)([C@H](CC4)C(=O)CO)C1O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)CCC=6[C@@]3(CCC(=O)C6)C)[H]</smiles> is Aldosterone 18-glucuronide. It is a conjugate acid of aldosterone hemiacetal 18-beta-glucuronide(1-) . It is also related to or classified as steroid glucosiduronic acid .


The molecule <smiles>CC(=O)N[C@@H](CCN)C(=O)O</smiles> is an N-acetyl-L-amino that is the N(2)-acetyl derivative of L-2,4-diaminobutyric acid. It derives from a L-2,4-diaminobutyric acid. It is a tautomer of a (2S)-2-acetamido-4-aminobutanoic acid zwitterion.


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


The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-11662. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCC(=O)C1=C(C=C2CC3=C(C(=CC(=C3)O)O)C(=O)C2=C1O)O</smiles> is a polyketide that is anthrone bearing four hydroxy substituents at positions 1, 3, 6 and 8 as well as a hexanoyl substituent at position 2. It has a role as a fungal metabolite. It is a member of anthracenes, a cyclic ketone and a polyketide. It derives from an anthrone. It is a conjugate acid of a norsolorinate anthrone(2-) and a norsolorinic acid anthrone(1-).


The molecule <smiles>Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(=O)OP(O)([O-])=O)c2C)c(N)n1</smiles> <smiles>Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(=O)OP(O)([O-])=O)c2C)c(N)n1</smiles> is an ammonium betaine that is the conjugate base of thiamine(1+) triphosphate arising from the deptoronation of one of the hydroxy groups of the terminal phosphate group. It is a conjugate acid of thiamine(1+) triphosphate(4-) . It is also related to or classified as thiamine phosphate , vitamin B1 , ammonium betaine .


The molecule <smiles>CS(=N)(=O)CC[C@@H](C(=O)O)N</smiles> is a methionine sulfoximine in which the amino group has S-stereochemistry. It has a role as an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. It is a methionine sulfoximine, a L-methionine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-methionine sulfoximine zwitterion.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(OC)C2O)C4=CC=CC=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(OC)C2O)C4=CC=CC=C4)CO</smiles> is 6,7-Dihydroxy-5-methoxyflavanone 7-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>NCCCCNC(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>NCCCCNC(=O)\C=C\c1ccc(O)cc1</smiles> is p-coumaroylputrescine. It has the role of metabolite . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC</smiles> is A glycodihydroceramide having an alpha-D-glucuronic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. Its functional parent is D-glucopyranuronic acid . It is also related to or classified as glycodihydroceramide  .