The molecule <smiles>CC(C)O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O[C@H](CC\C(C)=C\COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O[C@H](CC\C(C)=C\COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is citrusoside B. It has the role of metabolite . It is also related to or classified as lipopolysaccharide  .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](OCC=C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](OCC=C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO</smiles> is an amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre. It is also related to or classified as amino disaccharide , glucosamine oligosaccharide .


The molecule <smiles>O=C(O)/C=C/C=C/[C@@]1(O)C(=C[C@H](O)[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)C)C)C</smiles> <smiles>O=C(O)/C=C/C=C/[C@@]1(O)C(=C[C@H](O)[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)C)C)C</smiles> is Tanzawaic acid J. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C1CN(CCN1CCCN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl)C5=C6C=CC(=CC6=NC=C5)Cl</smiles> is an aminoquinoline that is 1,3-di(piperazin-1-yl)propane in which the nitrogen at position 4 of each of the piperazine moieties is replaced by a 7-chloroquinolin-4-yl group. It has a role as an antimalarial. It is a N-arylpiperazine, an organochlorine compound and an aminoquinoline.


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=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=CCCCCC</smiles> is (3E,7Z,10Z)-hexadecatrienoyl-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>NC(=O)CC(=O)C([O-])=O</smiles> <smiles>NC(=O)CC(=O)C([O-])=O</smiles> is the conjugate base of 2-oxosuccinamic acid; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>CC[C@@H](C#N)O</smiles> <smiles>CC[C@@H](C#N)O</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .


The molecule <smiles>C1=C2C=C(NC2=CC(=C1O)[O-])C(=O)O</smiles> is an indolecarboxylate and a dihydroxyindole. It has a role as a human metabolite. It is a conjugate base of a 5,6-dihydroxyindole-2-carboxylic acid. It is a conjugate acid of a 5,6-dioxidoindole-2-carboxylate.


The molecule <smiles>CC(C)O[C@@H]1O[C@H](COC(=O)\C=C\C[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)O[C@@H]1O[C@H](COC(=O)\C=C\C[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O</smiles> is citrusoside A. It has the role of metabolite . It is also related to or classified as lipopolysaccharide  .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OCC=C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OCC=C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO</smiles> is an amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre. It is also related to or classified as amino disaccharide , glucosamine oligosaccharide .


The molecule <smiles>c1cnsc1</smiles> <smiles>c1cnsc1</smiles> is isothiazole. It is also related to or classified as mancude organic heteromonocyclic parent , 1,2-thiazoles , monocyclic heteroarene .


The molecule <smiles>C1=CC=C(C=C1)CC2=CC(=O)C(=CN2C3=CC=C(C=C3)F)C(=O)N</smiles> is a member of the class of 4-pyridones that is nygerone B in which the N-phenyl substituent has been fluorinated at the para position. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a monocarboxylic acid amide, a member of 4-pyridones, a member of monofluorobenzenes and a biaryl. It derives from a nygerone B.


The molecule <smiles>C=1([C@@](O)(C)C#N)C=CC=CC1</smiles> <smiles>C=1([C@@](O)(C)C#N)C=CC=CC1</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .


The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O</smiles> is a GDP-sugar having 4-dehydro-6-deoxy-alpha-D-mannose as the sugar portion. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a GDP-alpha-D-mannose. It is a conjugate acid of a GDP-4-dehydro-6-deoxy-alpha-D-mannose(2-).


The molecule <smiles>[H][C@@]12C=C(CO)C(=O)C[C@]1([H])[C@@](C)(O)CC[C@H]2C(C)C</smiles> <smiles>[H][C@@]12C=C(CO)C(=O)C[C@]1([H])[C@@](C)(O)CC[C@H]2C(C)C</smiles> is 3-oxo-15-hydroxy-T-muurolol. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO</smiles> is an amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage. It is also related to or classified as amino disaccharide , glucosamine oligosaccharide .


The molecule <smiles>CCN(CCCCCC(O)=O)c1ccc2cc(-c3cc[n+](CCCS([O-])(=O)=O)cc3)c(=O)oc2c1</smiles> <smiles>CCN(CCCCCC(O)=O)c1ccc2cc(-c3cc[n+](CCCS([O-])(=O)=O)cc3)c(=O)oc2c1</smiles> is DY-485XL. It has the role of fluorochrome . It is also related to or classified as iminium betaine .


The molecule <smiles>C1[C@@H](N=C(N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\NC(=O)N)/C(=O)N2)CO)COP(=O)(O)O)NC(=O)C[C@H](CCCN)N</smiles> is a derivative of viomycin having a phospho group attached to the side-chain OH group of one of the serine residues. It derives from a viomycin. It is a conjugate base of an O-phosphoviomycin(1+).


The molecule <smiles>C([C@@](O)(C)C#N)(C)(C)C</smiles> <smiles>C([C@@](O)(C)C#N)(C)(C)C</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .


The molecule <smiles>CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O</smiles> is a trihydroxyanthraquinone that is that is 3,6,8-trihydroxy-9,10-anthraquinone substituted by methyl and carboxy groups at positions 1 and 2 respectively. A minor component of LAC dye together with laccaic acids A, B and C. It has a role as a dye and an animal metabolite. It is a monocarboxylic acid, a polyphenol and a trihydroxyanthraquinone. It is a conjugate acid of a laccaic acid D(1-).


The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(=O)OC)[C@@H](CC[C@@]21C)C(C)(C)O)[C@]1(C)CC[C@@H](O1)C(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(=O)OC)[C@@H](CC[C@@]21C)C(C)(C)O)[C@]1(C)CC[C@@H](O1)C(C)(C)O</smiles> is methyl foveolate A. 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](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO</smiles> is an amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage. It is also related to or classified as amino disaccharide , glucosamine oligosaccharide .


The molecule <smiles>O[C@H]1[C@H](O)[C@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@@H]1O</smiles> is A cyclitol ester that is 1L-myo-inositol bearing a indol-3-acetyl substituent at position 1. Its functional parent is myo-inositol . It is also related to or classified as indoles , cyclitol ester .


The molecule <smiles>CC(=O)C(C)(C)C</smiles> <smiles>CC(=O)C(C)(C)C</smiles> is A methyl ketone that is butane substituted by an oxo group at position 2 and two methyl groups at position 3. It is also related to or classified as dialkyl ketone  . It is also related to or classified as methyl ketone .


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)C[C@@H](CO5)O)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=C\\C[C@@H]9[C@@H](O8)/C=C\\C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)CC=CCO3)O)O)(O[C@@H]6C1)C</smiles> is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused hydroxytetrahydrofuran ring. It has a role as a metabolite.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups are both oleoyl. It has the role of mouse metabolite . Its functional parent is oleic acid . It is a conjugate acid of 1,2-dioleoyl-sn-glycero-3-phospho-L-serine(1-) . It is also related to or classified as phosphatidylserine(18:1/18:1)  .


The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]21C)C(C)(C)O)[C@]1(C)CC[C@H](O1)C(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]21C)C(C)(C)O)[C@]1(C)CC[C@H](O1)C(C)(C)O</smiles> is foveolin A. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C(=CCCCCCCCC)CCCCCCCC(=O)[O-]</smiles> <smiles>C(=CCCCCCCCC)CCCCCCCC(=O)[O-]</smiles> is an octadecenoate in which the double bond is at C-9. It is also related to or classified as octadecenoate  .


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=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=CCCCCC</smiles> is (2E,4Z,7Z,10Z)-hexadecatetraenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as (2E,4Z)-dienoyl-CoA(4-)  .


The molecule <smiles>C[C@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of An organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 5-deoxy-alpha-D-ribose 1-phosphate; major species at pH 7.3. It derives from a D-ribulose 1-phosphate(2-).


The molecule <smiles>C([C@@](O)(C)C#N)C(C)C</smiles> <smiles>C([C@@](O)(C)C#N)C(C)C</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .


The molecule <smiles>C(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])CCO</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxyarachdonic acid (20-HETE), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It derives from an arachidonate. It is a conjugate base of a 20-HETE.


The molecule <smiles>CC(C)(O)[C@@H]1CC[C@](C)(O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)(O)[C@@H]1CC[C@](C)(O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A  tetracyclic triterpenoid isolated from Aglaia foveolata and Aglaia abbreviata. It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as tetracyclic triterpenoid , oxolanes , cyclic terpene ketone .


The molecule <smiles>C[N+](C)(C)c1ccc(cc1)\N=N\c1ccc(cc1)[N+](C)(C)C</smiles> <smiles>C[N+](C)(C)c1ccc(cc1)\N=N\c1ccc(cc1)[N+](C)(C)C</smiles> is an azobenzene derivative carrying two para-trimethylammonium substituents. Its functional parent is azobenzene . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C([C@H]3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)CO)[C@@H]5OCC(O)([C@@H]5O)COC(=O)C=6C=7C(NC6)=CC=CC7</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C([C@H]3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)CO)[C@@H]5OCC(O)([C@@H]5O)COC(=O)C=6C=7C(NC6)=CC=CC7</smiles> is Licorice glycoside E. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(=O)C1(CCC1)C([O-])=O</smiles> <smiles>OC(=O)C1(CCC1)C([O-])=O</smiles> is cyclobutane-1,1-dicarboxylate(1-). It is a conjugate acid of cyclobutane-1,1-dicarboxylate(2-) . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>C[C@H](C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is pentaanion of (R)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a (R)-methylmalonyl-CoA.


The molecule <smiles>C([C@@](O)(C)C#N)CCCC</smiles> <smiles>C([C@@](O)(C)C#N)CCCC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .


The molecule <smiles>CC1=C(C=CC(=C1)C2=CC=C(C=C2)OC(F)(F)F)COC3=CC=CC=C3C4=NC(=CC=C4)N5C(=C(C=N5)C(=O)O)C(F)(F)F</smiles> is a biphenyl that is 1,1'-biphenyl substituted by a methyl group at position 3, a (2-{6-[4-carboxy-5-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-2-yl}phenoxy)methyl group at position 4 and by a trifluoromethoxy at position 4'. It is a potent guanylate cyclase activator. It has a role as a soluble guanylate cyclase activator and an antihypertensive agent. It is a member of biphenyls, an aromatic ether, a member of pyridines, a member of pyrazoles, a monocarboxylic acid and an organofluorine compound.


The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]21C)C(C)=C)[C@]1(C)CC[C@H](O1)C(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]21C)C(C)=C)[C@]1(C)CC[C@H](O1)C(C)(C)O</smiles> is eichlerianic acid. It has the role of metabolite . It is also related to or classified as diterpene glycoside .


The molecule <smiles>[H][C@@]1(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](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(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](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is an amino tetrasaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with a phosphate group at the reducing end. Corresponds to the core oligosaccahride isolated from Salmonella minnesota strain R 595. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate).


The molecule <smiles>C([C@@](O)(C)C#N)CCC</smiles> <smiles>C([C@@](O)(C)C#N)CCC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C[C@@H]2COC[C@H]2CC3=CC4=C(C=C3)OCO4</smiles> is a lignan that consists of tetrahydrofuran substituted by a 5-methyl-1,3-benzodioxole group at position 3 and a 3,4,5-trimethoxybenzyl group at position 4 (the 3S,4S stereoisomer). It has a role as an antineoplastic agent and a metabolite. It is a member of benzodioxoles, a cyclic acetal, a lignan and a member of methoxybenzenes.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@H](O[C@]21[H])C(C)(C)O)C(=O)OC)C(C)(C)O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@H](O[C@]21[H])C(C)(C)O)C(=O)OC)C(C)(C)O</smiles> is 17,24-epoxy-25-hydroxy-21-methoxy-3,4-secobaccharane. It has the role of metabolite . It is also related to or classified as steroid acid .


The molecule <smiles>NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O</smiles> <smiles>NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O</smiles> is A synthetic nonapeptide comprising cysteinyl, phenylalanyl, phenylalanyl, glutaminyl, asparaginyl, cysteinyl, prolyl, lysyl, and glycinamide residues in sequence, with a disulfide bridge joining the two cysteine residues. Its antidiuretic effects are less than those of vasopressin. It is used as a vasoconstrictor in local anaesthetic injections for dental use, and is an ingredient of preparations that have been used for treatment of pain and inflammation of the mouth. It has the role of vasoconstrictor agent . It has the role of vasopressin receptor agonist . It is also related to or classified as heterodetic cyclic peptide .


The molecule <smiles>CCC(C)O</smiles> <smiles>CCC(C)O</smiles> is A secondary alcohol that is butane substituted by a hydroxy group at position 2. It is also related to or classified as secondary alcohol  .


The molecule <smiles>OC(=O)C1(CCC1)C(O)=O</smiles> <smiles>OC(=O)C1(CCC1)C(O)=O</smiles> is cyclobutane-1,1-dicarboxylic acid. It is a conjugate acid of cyclobutane-1,1-dicarboxylate(1-) . It is also related to or classified as cyclobutanedicarboxylic acid .


The molecule <smiles>C([C@@](O)(C)C#N)CC</smiles> <smiles>C([C@@](O)(C)C#N)CC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .


The molecule <smiles>C/C=C(\\C)/C=C/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)C2=C(O1)C(=C(C=C2OC)OC)O)C)OC)OC</smiles> is a member of the class of chromones that is isolated from Stigmatella aurantiaca Sg a15. It has a role as a bacterial metabolite and a quinol oxidation site inhibitor. It is a member of chromones, a member of phenols, an aromatic ether and an olefinic compound.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@H](O[C@]21[H])C(C)(C)O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@H](O[C@]21[H])C(C)(C)O</smiles> is 17,24-epoxy-25-hydroxybaccharan-3-one. It has the role of metabolite . It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A glycosylglucose where the glycosyl component is D-glycero-alpha-D-manno-heptopyranose attached via an alpha-(1->6)-linkage; the epitope of the lipooligosaccharide isolated from Haemophilus ducreyi strain ITM 2665. It has the role of epitope . It is also related to or classified as glycosylglucose .


The molecule <smiles>CNC(=O)CCC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid. It derives from a 2-oxoglutaramic acid. It is a conjugate acid of a N-methyl-2-oxoglutaramate.


The molecule <smiles>OC(CCCCCCC([O-])=O)CC([O-])=O</smiles> <smiles>OC(CCCCCCC([O-])=O)CC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-hydroxysebacic acid.  It is also related to or classified as 3-hydroxydicarboxylate(2-)  . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as 3-hydroxysebacate .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)COP(=O)(O)OCCCCCN)O[C@H](CO)C(=O)O)NC(=O)C)COP(=O)(O)OCCCCCN)O)O</smiles> is a disaccharide derivative comprising two N-acetyl-alpha-D-glucosamine residues linked (1->3), with a 6-aminopentylphospho group linked to each O-6 and with the anomeric carbon at the reducing end linked (1->2) to the O-2 of D-glyceric acid.


The molecule <smiles>CC(C)C1=CC2=C(CO)C(=O)C[C@@H](O)[C@]2(C)CC1</smiles> <smiles>CC(C)C1=CC2=C(CO)C(=O)C[C@@H](O)[C@]2(C)CC1</smiles> is 4,6-Diene-1beta,14-dihydroxyeudesma-3-one. It has the role of metabolite . It is also related to or classified as eudesmane sesquiterpenoid .


The molecule <smiles>CC(S)C1=C(C)C2=Cc3c(C(C)S)c(C)c4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Fe--]5(n34)n3c(=CC1=[N+]25)c(C)c(CCC(O)=O)c3=C6</smiles> <smiles>CC(S)C1=C(C)C2=Cc3c(C(C)S)c(C)c4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Fe--]5(n34)n3c(=CC1=[N+]25)c(C)c(CCC(O)=O)c3=C6</smiles> is A ferroheme coordination complex bearing 1-sulfanylethyl substituents at the 8- and 13-positions. It has the role of cofactor . It is a conjugate acid of ferroheme c(2-) . It is also related to or classified as ferroheme .


The molecule <smiles>CC(C)=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7-methyl-3-oxooct-6-enoic acid. It has the role of mouse metabolite . Its functional parent is 7-methyl-3-oxooctanoic acid . It is a conjugate acid of 7-methyl-3-oxooct-6-enoyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O</smiles> is 6-Deoxoteasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It is a brassinosteroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 3-oxo-5alpha-steroid. It derives from a teasterone.


The molecule <smiles>FC(F)(F)C1=CC2=NC=CC(SCCCCCN3C=NC(CN4CCOCC4)=C3)=C2C=C1</smiles> <smiles>FC(F)(F)C1=CC2=NC=CC(SCCCCCN3C=NC(CN4CCOCC4)=C3)=C2C=C1</smiles> is A member of the class of quinolines that is quinoline substituted by (5-{4-[(morpholin-4-yl)methyl]-1H-imidazol-1-yl}pentyl)sulfanediyl and trifluoromethyl groups at positions 4 and 7, respectively. It is a Rac inhibitor that inhibits both Rac1 and Rac1b. It has the role of Rac1 inhibitor . 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 imidazoles , quinolines , aryl sulfide , morpholines , tertiary amino compound .


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


The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCC(=O)OC(C)(C)[C@]3([H])CC[C@@]21C)[C@]1(C)CC[C@H](O1)C(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCC(=O)OC(C)(C)[C@]3([H])CC[C@@]21C)[C@]1(C)CC[C@H](O1)C(C)(C)O</smiles> is 20S,24S-epoxy-25-hydroxy-A-homo-4-oxadammaran-3-one. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@@H](C[C@@](O)(O[C@]2([H])[C@H](O)CO)C(O)=O)O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@@]([H])([C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](CO)OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@@H](C[C@@](O)(O[C@]2([H])[C@H](O)CO)C(O)=O)O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@@]([H])([C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](CO)OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino hexasaccharide corresponding to part of the lipooligosaccharide from Neisseria meningitidis. It is also related to or classified as amino oligosaccharide .


The molecule <smiles>C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CNC5=CC=CC=C54</smiles> is a fumiquinazoline that consists of pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione bearing a methyl substituent at position 1 and an indol-3-yl group at position 4. It is a pyrazinoquinazoline, a fumiquinazoline and a member of indoles.


The molecule <smiles>OC1[C@@H]([C@H]([C@@H]([C@H](O1)COS([O-])(=O)=O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)O)O)O)NC(=O)C</smiles> <smiles>OC1[C@@H]([C@H]([C@@H]([C@H](O1)COS([O-])(=O)=O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)O)O)O)NC(=O)C</smiles> is major species at pH 7.3. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C</smiles> is a trihydroxyflavanone that is (S)-naringenin having a prenyl group at position 8. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin. It is a conjugate acid of a sophoraflavanone B(1-).


The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCC(=O)OC(C)(C)[C@]3([H])CC[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCC(=O)OC(C)(C)[C@]3([H])CC[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O</smiles> is rel-20R,24S-epoxy-25-hydroxy-A-homo-4-oxadammaran-3-one. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC(=O)N[C@@H](CCCC[NH3+])C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](CCCC[NH3+])C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(2)-acetyl-L-lysine; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)/N=C(/CNC=O)\\N)O)O)OP(=O)(O)O</smiles> is a N-glycosyl compound, a ribose monophosphate and a carboxamidine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 2-formamido-N(1)-(5-O-phosphonato-D-ribosyl)acetamidine.


The molecule <smiles>OC1[C@@H]([C@H]([C@@H]([C@H](O1)COS([O-])(=O)=O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])CO)O)[H])C([O-])=O)O)O)O)NC(=O)C</smiles> <smiles>OC1[C@@H]([C@H]([C@@H]([C@H](O1)COS([O-])(=O)=O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])CO)O)[H])C([O-])=O)O)O)O)NC(=O)C</smiles> is major species at pH 7.3. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is dianion of (6S)-5,6,7,8-tetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite and a cofactor. It is a conjugate base of a (6S)-5,6,7,8-tetrahydrofolic acid.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(O)CC[C@H](O[C@]21[H])C(C)(C)O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(O)CC[C@H](O[C@]21[H])C(C)(C)O</smiles> is 17,24-epoxy-20alpha,25-dihydroxy-21-norbaccharan-3-one. It has the role of metabolite . It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO</smiles> is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae. It is also related to or classified as amino trisaccharide .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-).


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)O)C)O)C)O)O)O)NC(=O)CC(C)(C)O</smiles> is a linear amino tetrasaccharide comprising 2-O-demethyl-beta-anthrose at the non-reducing end and two alpha-L-rhamnose units joined by sequential (1->3)- and (1->2)-linkages.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]([H])(CCCC3(C)C)[C@]1(C)CC[C@@](C)(CC)C2</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]([H])(CCCC3(C)C)[C@]1(C)CC[C@@](C)(CC)C2</smiles> is rosane. It is also related to or classified as diterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>C(C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)N)CN</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of D-glutamic acid. It is a constituent of bacterial peptidoglycan type A4beta. It derives from a L-ornithine and a D-glutamic acid.


The molecule <smiles>[H][C@@]1(CO[C@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(CO[C@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@@H](O)CO</smiles> is 2''',5'''-diepisilvestrol. It has the role of metabolite . It is also related to or classified as flavagline .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO</smiles> is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae. It is also related to or classified as amino trisaccharide .


The molecule <smiles>C=1(C=CSC1)[C@H](O)C#N</smiles> <smiles>C=1(C=CSC1)[C@H](O)C#N</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .


The molecule <smiles>C1=COC(=C1)C2=NN3C(=N2)C4=C(C=CC(=C4)Cl)N=C3N</smiles> is a member of the class of triazoloquinazolines that is [1,2,4]triazolo[1,5-c]quinazoline substited at positions 2, 5 and 9 by furan-2-yl, amino and chloro groups respectively. A potent antagonist at adenosine A1 and adenosine A2A receptors. It has a role as an adenosine A1 receptor antagonist, an adenosine A2A receptor antagonist, a central nervous system stimulant and an antineoplastic agent. It is a triazoloquinazoline, an organochlorine compound, a member of furans, a biaryl, an aromatic amine and a primary amino compound.


The molecule <smiles>[H][C@@]1(CO[C@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@H](O)CO</smiles> <smiles>[H][C@@]1(CO[C@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@H](O)CO</smiles> is 2'''-episilvestrol. It has the role of metabolite . It is also related to or classified as flavagline .


The molecule <smiles>Cc1c(CCC([O-])=O)c2C=c3c(\C=C\C([O-])=O)c(C)c4=CC5=[N+]6C(=CC7=[N+]8C(=Cc1n2[Fe--]68n34)C(=O)[C@]7(C)CC([O-])=O)C(=O)[C@]5(C)CC([O-])=O</smiles> <smiles>Cc1c(CCC([O-])=O)c2C=c3c(\C=C\C([O-])=O)c(C)c4=CC5=[N+]6C(=CC7=[N+]8C(=Cc1n2[Fe--]68n34)C(=O)[C@]7(C)CC([O-])=O)C(=O)[C@]5(C)CC([O-])=O</smiles> is A cyclic tetrapyrrole anion arising from deprotonation of the four carboxy groups of ferroheme d1; major species at pH 7.3. It is also related to or classified as tetracarboxylic acid anion , cyclic tetrapyrrole anion .


The molecule <smiles>[O-]C(C(C(=O)[O-])CC)=O</smiles> <smiles>[O-]C(C(C(=O)[O-])CC)=O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of ethylmalonic acid.  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as ethylmalonate .


The molecule <smiles>C=1C=CSC1[C@H](O)C#N</smiles> <smiles>C=1C=CSC1[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](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is an oxysterol that is cholesterol which is substituted by a hydroxy group at position 24. It is a 24-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.


The molecule <smiles>CCCC(=O)c1c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)CCC)c2O)c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c1O</smiles> <smiles>CCCC(=O)c1c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)CCC)c2O)c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c1O</smiles> is Yungensin G. It has the role of metabolite . It is also related to or classified as 1-benzopyran .


The molecule <smiles>CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O</smiles> <smiles>CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O</smiles> is dexibuprofen. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It is also related to or classified as ibuprofen  .


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a cholanic acid conjugate anion that is the conjugate base of tauro-beta-muricholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. It has a role as a rat metabolite and a human metabolite. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a tauro-beta-muricholic acid.


The molecule <smiles>C([C@@H](C(=O)O)O)O</smiles> is an optically active form of glyceric acid having L-configuration. It is a glyceric acid and a (2S)-2-hydroxy monocarboxylic acid. It is an enantiomer of a D-glyceric acid.


The molecule <smiles>C[C@H]1C[C@@]2(OC(C)=O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1O</smiles> <smiles>C[C@H]1C[C@@]2(OC(C)=O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1O</smiles> is A  lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as lathyrane diterpenoid .


The molecule <smiles>CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O</smiles> is a marmesin with R-configuration. It has a role as a plant metabolite, a rat metabolite and a xenobiotic metabolite. It is an enantiomer of a (+)-marmesin.


The molecule <smiles>C[C@H]1C[C@@]2(O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(C)=O</smiles> <smiles>C[C@H]1C[C@@]2(O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(C)=O</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as lathyrane diterpenoid .


The molecule <smiles>C1=NC2=C(N1)C(=S)N=C(N2)N</smiles> is a 2-aminopurine that is the 6-thiono derivative of 2-amino-1,9-dihydro-6H-purine. Incorporates into DNA and inhibits synthesis. Used in the treatment of leukaemia. It has a role as an antineoplastic agent, an antimetabolite and an anticoronaviral agent.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO</smiles> is A 3-acyl-sn-glycerol in which the acyl group is specified as palmitoyl (hexadecanoyl). It has the role of metabolite . It is also related to or classified as 3-acyl-sn-glycerol  . It is also related to or classified as 1-monopalmitoylglycerol  .


The molecule <smiles>C[C@H]1C[C@@]2(OC(C)=O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(C)=O</smiles> <smiles>C[C@H]1C[C@@]2(OC(C)=O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(C)=O</smiles> is A  lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as lathyrane diterpenoid .


The molecule <smiles>C1(=C(NC(=O)N1)O)NC(=O)N</smiles> is an imidazolidinone that is imidazolin-2-one substituted at positions 4 and 5 by hydroxy and ureido groups respectively. It is a member of ureas and an imidazolidinone. It derives from a hydantoin. It is a tautomer of an allantoin.


The molecule <smiles>CN1CCCC(=O)N(C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C</smiles> <smiles>CN1CCCC(=O)N(C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C</smiles> is LSM-41246. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CN=CC=C4</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CN=CC=C4</smiles> is (6S,7S,8S)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-leucine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@]12C[C@H](O)[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C1)C(=O)[C@@H]2COC</smiles> <smiles>[H][C@]12C[C@H](O)[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C1)C(=O)[C@@H]2COC</smiles> is Adenolin E. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>C1=CC(=C(C=C1/C=C\\C(=O)OC(C(CC(=O)[O-])C(=O)[O-])C(=O)[O-])O)O</smiles> is tricarboxylate anion of 2-caffeoylisocitric acid; major species at pH 7.3. It is a conjugate base of a 2-caffeoylisocitric acid.


The molecule <smiles>[Li+].[Li+].[Li+].O.O.O.O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> <smiles>[Li+].[Li+].[Li+].O.O.O.O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is A hydrate that is the tetrahydrate form of lithium citrate. It is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression. It has the role of antidepressant . It is also related to or classified as hydrate .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(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](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(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](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide comprising a chain of alpha-N-acetylneuraminyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactose residues linked sequentially (2->6) and (1->3), to the N-acetyl-beta-D-glucosaminyl residue of which is also attached via a beta(1->3) linkage a futher D-galactosyl residue. A 5-aminopentyl linker may be attached to the oxygen at position 1 of the galactose residue. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)C2=C</smiles> <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)C2=C</smiles> is Longikaurin D. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O</smiles> is a hexosamine that is D-glucitol in which the hydroxy group at position 1 is substituted by the nitrogen of a methylamino group. A crystalline base, it is used in preparing salts of certain acids for use as diagnostic radiopaque media, while its antimonate is used as an antiprotozoal in the treatment of leishmaniasis. It is a hexosamine and a secondary amino compound.


The molecule <smiles>CCCC/C=C/C(=O)OCC</smiles> is the fatty acid ethyl ester of 2-heptenoic acid. It has a role as a metabolite. It derives from a 2-heptenoic acid.


The molecule <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)C2=C</smiles> <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)C2=C</smiles> is Longikaurin F. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C3COC=CC3=C(C4=CC=CC=C42)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is a naphthopyran that is 1H-naphtho[2,3-c]pyran-5,10-diol in which the hydroxy group at position 5 (furthest from the pyran oxygen) has been converted to the corresponding beta-D-glucoside, while that at position 10 has been converted to the corresponding 6-deoxy-beta-D-glucopyranoside (beta-D-quinovoside). It was isolated from the flowered aerial parts of the annual plant Mitracarpus scaber. It has a role as an anti-inflammatory agent and a plant metabolite. It is a naphthopyran and a beta-D-glucoside.


The molecule <smiles>C\C(=C/c1ccc(cc1)C(O)=O)c1ccc2c(c1)C(C)(C)CCC2(C)C</smiles> <smiles>C\C(=C/c1ccc(cc1)C(O)=O)c1ccc2c(c1)C(C)(C)CCC2(C)C</smiles> is A  retinoid that consists of benzoic acid substituted at position 4 by a 2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl group. It is a synthetic retinoid that acts as a selective agonist for the retinoic acid receptors (RAR). It has the role of antineoplastic agent . It has the role of teratogenic agent . It has the role of retinoic acid receptor agonist .   It is also related to or classified as retinoid  . It is also related to or classified as benzoic acids , naphthalenes .


The molecule <smiles>[H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(O[C@@H]5OC)[C@]3([C@@H]1O)C(=O)C2=C</smiles> <smiles>[H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(O[C@@H]5OC)[C@]3([C@@H]1O)C(=O)C2=C</smiles> is Xerophilusin XII. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>CC/C=C\\CC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is an EpDPE obtained by formal epoxidation of the 16,17-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoate.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@@]3([C@H](O)C1=C)[C@@H]2O</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@@]3([C@H](O)C1=C)[C@@H]2O</smiles> is Lasiokaurinol. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>CCC1=CCC[N@+]23[C@@H]1[C@@]4(CC2)C5=CC=CC=C5NC4=C(C3)C(=O)OC</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of (5S,12bR,12cS)-7-carboxy-1-ethyl-3,6,8,12c-tetrahydro-4H-5,12b-ethanoindolo[3,2-a]quinolizin-5-ium with methanol. It is an alkaloid ester, a methyl ester, a monoterpenoid indole alkaloid, an organic heteropentacyclic compound and a quaternary ammonium ion.


The molecule <smiles>COC(=O)C1=CC=C(C=C1)CN2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> <smiles>COC(=O)C1=CC=C(C=C1)CN2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is 4-[[(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5O)[C@]3(C1)C(=O)[C@@H]2COC</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5O)[C@]3(C1)C(=O)[C@@H]2COC</smiles> is Nervosanin A. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>C(COP(=O)(O)O)[C@@H](C(=O)O)N</smiles> is the L-enantiomer of O-phosphohomoserine. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an O-phosphonato-L-homoserine(2-).


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CC3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CC3</smiles> is N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]45[C@@H](O)CCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(O[C@H]5OC)[C@]3([C@@H]1O)C(=O)C2=C</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]45[C@@H](O)CCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(O[C@H]5OC)[C@]3([C@@H]1O)C(=O)C2=C</smiles> is Rabdoternin E. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>C(=C/C(=O)[O-])\\C=C/C(=O)[O-]</smiles> is a muconate that is the dianion obtained by the deprotonation of both the carboxy groups of cis,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a muconate and a dicarboxylic acid dianion. It is a conjugate base of a cis,trans-muconic acid.


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5=O)[C@@]3([C@H](O)C1=C)[C@@H]2O</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5=O)[C@@]3([C@H](O)C1=C)[C@@H]2O</smiles> is Rabdoternin A. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA(4-).


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is A phytochelatin that is a nonapeptide consisting of 4 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is also related to or classified as oligopeptide  . It is also related to or classified as phytochelatin .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N</smiles> is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are palmitoyl and stearoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and a hexadecanoic acid.


The molecule <smiles>[H][C@]12C[C@]3([H])OC(C)(C)O[C@@]4([H])CCC(C)(C)[C@@]5([H])[C@H](O)[C@@]6(O)OC[C@@]45[C@@]3([H])[C@@]6(C1)C(=O)C2=C</smiles> <smiles>[H][C@]12C[C@]3([H])OC(C)(C)O[C@@]4([H])CCC(C)(C)[C@@]5([H])[C@H](O)[C@@]6(O)OC[C@@]45[C@@]3([H])[C@@]6(C1)C(=O)C2=C</smiles> is Lasiodonin acetonide. It has the role of metabolite . It is also related to or classified as oxacycle .


The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a benzoate resulting from the removal of a proton from the carboxylic acid group of 4-(beta-D-glucosyloxy)benzoic acid. It is a conjugate base of a 4-(beta-D-glucosyloxy)benzoic acid.


The molecule <smiles>O.[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> <smiles>O.[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is A hydrate that is the monohydrate form of potassium citrate. It has the role of diuretic . It is also related to or classified as hydrate .


The molecule <smiles>C(=O)([C@@H](N)CC1=CC=CC=C1)N[C@H](C(=O)O)CC(C)C</smiles> <smiles>C(=O)([C@@H](N)CC1=CC=CC=C1)N[C@H](C(=O)O)CC(C)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of L-leucine. It has the role of plant metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O</smiles> is an anthocyanidin 3-O-beta-D-sambubioside having pelargonidin as the anthocyanidin component. It has a role as a metabolite. It derives from a pelargonidin.


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3([C@@H]1O)C(=O)C2=C</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3([C@@H]1O)C(=O)C2=C</smiles> is Longikaurin A. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)O)O)O)O)O</smiles> is an oligosaccharide phosphate consisting of beta-D-galactose having 3-O-phosphono-beta-D-glucosyl and alpha-L-rhamnosyl residues attached at positions 4 and 2 respectively. It is an oligosaccharide phosphate and a trisaccharide derivative.


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is A phytochelatin that is a heptapeptide consisting of 3 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is also related to or classified as oligopeptide  . It is also related to or classified as phytochelatin .


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


The molecule <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@@H]2COC</smiles> <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@@H]2COC</smiles> is Adenolin A. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O</smiles> is A phytochelatin that is a pentapeptide consisting of 2 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is also related to or classified as pentapeptide , phytochelatin .


The molecule <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@@H]2COC</smiles> <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@@H]2COC</smiles> is Adenolin C. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>CC(=O)NCCO</smiles> is a member of the class of ethanolamines that is 2-aminoethanol in which one of the hydrogens of the amino group is replaced by an acetyl group. It has a role as a metabolite. It is a member of ethanolamines, a member of acetamides and a monocarboxylic acid amide.


The molecule <smiles>CCNC[C@@H]1[C@@H]([C@@H](N1C2=NC(=C(S2)C)C)CO)C3=CC=C(C=C3)C=CC</smiles> <smiles>CCNC[C@@H]1[C@@H]([C@@H](N1C2=NC(=C(S2)C)C)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-41223. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1(C(=C(NC(N1)=O)N)N)=O</smiles> <smiles>C1(C(=C(NC(N1)=O)N)N)=O</smiles> is an aminouracil in which the ring hydrogens at positions 5 and 6 on uracil have been replaced by amino groups.  It is also related to or classified as diamine  . It is also related to or classified as aminouracil , pyrimidone .


The molecule <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@@H]2COC</smiles> <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@@H]2COC</smiles> is Adenolin D. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C</smiles> is a carbotricyclic compound that is pleuromutilin in which the hydroxyacetate group is replaced by a 2-{[2-(diethylamino)ethyl]sulfanyl}acetate group. An antibacterial drug, tiamulin is used in veterinary medicine (generally as its hydrogen fumarate salt) for the treatment of swine dysentery caused by Serpulina hyodysenteriae. It has a role as an antibacterial drug. It is a carbotricyclic compound, a carboxylic ester, a cyclic ketone, a tertiary amino compound, a secondary alcohol, an organic sulfide, a tetracyclic diterpenoid and a semisynthetic derivative. It derives from a Pleuromutilin.


The molecule <smiles>CC1=CC=CC(=C1)C1=CC2=C(OC=C2C2=CC(C3CCCC3)=C(C=C2)C(O)=O)N=C1</smiles> <smiles>CC1=CC=CC(=C1)C1=CC2=C(OC=C2C2=CC(C3CCCC3)=C(C=C2)C(O)=O)N=C1</smiles> is A member of the class of furopyridines that is furo[2,3-b]pyridine substituted by a 4-carboxy-3-cyclopentylphenyl group at position 3 and by a 3-methylphenyl group at position 5. It is an inhibitor of CAMKK2 kinase (IC50 = 30nM). It has the role of EC 2.7.11.17 (Ca(2+)/calmodulin-dependent protein kinase) inhibitor . It is also related to or classified as benzoic acids , cyclopentanes , monocarboxylic acid , toluenes , furopyridine , biaryl .


The molecule <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])[C@@](C)(CC[C@@H]5O)COC(C)=O)[C@]3(C1)C(=O)C2=C</smiles> <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])[C@@](C)(CC[C@@H]5O)COC(C)=O)[C@]3(C1)C(=O)C2=C</smiles> is Adenolin B. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O</smiles> is a xylulose phosphate that is D-xylulose carrying two phospho groups at positions 1 and 5. It has a role as an EC 4.1.1.39 (ribulose-bisphosphate carboxylase) inhibitor. It derives from a D-xylulose. It is a conjugate acid of a D-xylulose 1,5-bisphosphate(4-).


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)OC5O[C@@H]1[C@@]34C(=O)C2=C</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)OC5O[C@@H]1[C@@]34C(=O)C2=C</smiles> is Xerophilusin B. It has the role of metabolite . It is also related to or classified as dioxanes .


The molecule <smiles>C[C@H]1C[NH2+]CCC2=C1C=C(C=C2)Cl</smiles> is an organic cation that is the conjugate base of lorcaserin, obtained by protonation of the endoc yclic amino group. It has a role as a serotonergic agonist. It is an organic cation and an ammonium ion derivative.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-N-acetyl-D-galactosamine in which the anomeric centre of the galactosamine moiety has alpha-configuration. It has the role of human metabolite . It is a conjugate acid of UDP-N-acetyl-alpha-D-galactosamine(2-) . It is also related to or classified as UDP-N-acetyl-D-galactosamine  .


The molecule <smiles>C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)[O-])(C)C(=O)[O-])O</smiles> is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A14. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A14.


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]45[C@@H](O)CCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)O[C@]5([H])O[C@]1([H])[C@@]34C(=O)C2=C</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]45[C@@H](O)CCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)O[C@]5([H])O[C@]1([H])[C@@]34C(=O)C2=C</smiles> is Ponicidin. It has the role of metabolite . It is also related to or classified as dioxanes .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)C(=O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C=C(O5)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O</smiles> is a heparin pentasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranosyl, and beta-D-glucopyranuronic acid joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA. It is a heparin pentasaccharide, an amino pentasaccharide and an oligosaccharide sulfate.


The molecule <smiles>CCC(=O)NC1=CC(NC2=NC3=C(C=NN3C(NC3CC3)=C2)C#N)=CC=C1C</smiles> <smiles>CCC(=O)NC1=CC(NC2=NC3=C(C=NN3C(NC3CC3)=C2)C#N)=CC=C1C</smiles> is A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3, 5, and 7 by cyano, (4-methyl-3-propanamidophenyl)nitrilo and cyclopropylnitrilo groups, respectively. It is a potent and selective chemical probe for the pleiotropic kinase CK2. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as nitrile  . It is also related to or classified as pyrazolopyrimidine , substituted aniline , secondary amino compound , cyclopropanes .


The molecule <smiles>[H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)O[C@]5([H])O[C@]1([H])[C@@]34C(=O)C2=C</smiles> <smiles>[H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)O[C@]5([H])O[C@]1([H])[C@@]34C(=O)C2=C</smiles> is Macrocalin B. It has the role of metabolite . It is also related to or classified as dioxanes .


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


The molecule <smiles>[Mg++].[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> <smiles>[Mg++].[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is the inorganic nitrate salt of magnesium. It has the role of fertilizer . It is also related to or classified as magnesium salt , inorganic nitrate salt .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)[C@H]2COC</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)[C@H]2COC</smiles> is Lasiokaurinin. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NO)O</smiles> is an L-tyrosine derivative obtained by replacement of one of the amino hydrogen by a hydroxy group. It is a N-hydroxy-alpha-amino-acid and a L-tyrosine derivative. It is a conjugate acid of a N-hydroxy-L-tyrosinate.


The molecule <smiles>[Li+].[Li+].[Li+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> <smiles>[Li+].[Li+].[Li+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is A lithium salt that is the anhydrous form of the trilithium salt of citric acid. The tetrahydrate form is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression. It is also related to or classified as lithium salt .


The molecule <smiles>CC(C)C[C@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> <smiles>CC(C)C[C@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> is (4S,7S)-7-(2-methylpropyl)-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@@]45C(O)O[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)C2=C</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@@]45C(O)O[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)C2=C</smiles> is Xerophilusin J. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>C([C@H]([C@@H]([C@H](C=O)O)O)O)C(=O)[O-]</smiles> is conjugate base of 5-deoxy-D-glucuronic acid. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a 5-deoxy-D-glucuronic acid.


The molecule <smiles>[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> <smiles>[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is the anhydrous form of the tripotassium salt of citric acid. It has the role of diuretic . It is also related to or classified as potassium salt .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(\C(=C\CCC)\C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(\C(=C\CCC)\C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A (2E)-2-methylhexenoyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (2E)-2-methylhexenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2-methylhexenoyl-CoA(4-)  .


The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C(=C)CCC(C(C)(C)O)O</smiles> is a tetracyclic triterpenoid that is dammar-20-ene substituted by hydroxy groups at positions 24 and 25 and an oxo group at position 3. It has been isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a diol, a tetracyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a dammarane.


The molecule <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)C2=C</smiles> <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)C2=C</smiles> is Longikaurin E. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>C1=CC=C(C=C1)CSC2=NC=NC3=C2C=CS3</smiles> is a thienopyrimidine that is thieno[2,3-d]pyrimidine which is substituted at position 4 by a benzylsulfanediyl group. It is a thienopyrimidine, an aryl sulfide and a member of benzenes.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C1)C(=O)C2=C</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C1)C(=O)C2=C</smiles> is Effusanin B. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>OS(=O)(=S)O</smiles> is a thiosulfuric acid. It has a role as a mouse metabolite. It is a conjugate acid of a hydroxidodioxidosulfidosulfate(1-). It is a tautomer of a sulfurothioic O-acid.


The molecule <smiles>CC(=O)N(C)C[C@H]1[C@@H]([C@@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCCC4</smiles> <smiles>CC(=O)N(C)C[C@H]1[C@@H]([C@@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCCC4</smiles> is N-[[(2R,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC/C=C\\C/C=C\\CCCCCCCC1=C(C(=CC=C1)O)O</smiles> is catechol substituted at position 3 with an (8Z,11Z)-pentadeca-8,11-dien-1-yl group. Stereoisomer of urushiol III (CHEBI:9909) which has (8E,11E) configuration. It has a role as an allergen.


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5=O)[C@]3([C@@H]1O)C(=O)C2=C</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5=O)[C@]3([C@@H]1O)C(=O)C2=C</smiles> is Xerophilusin N. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC[NH3+]</smiles> is an ammonium ion that is the conjugate acid of tryptamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite, a mouse metabolite and a plant metabolite. It is a conjugate acid of a tryptamine.


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)C2=C</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)C2=C</smiles> is Lasiokaurin. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>CCOC(=O)CCSC</smiles> is a carboxylic ester obtained by the formal condensation of the carboxy group of 3-(methylthio)propionic acid with ethanol. It has a role as a metabolite. It is a carboxylic ester and an organosulfur compound. It derives from a 3-(methylthio)propionic acid.


The molecule <smiles>C[C@H](C[N+]1=CNC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3</smiles> is an organic cation obtained by protonation of the exocyclic amino group of tenofovir alafenamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tenofovir alafenamide.


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([C@H](O)C1=C)([C@@H]2O)[C@@]1(O)OC(=O)[C@]32[C@H](CCC(C)(C)[C@@]2([H])[C@@H]1O)OC(C)=O</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([C@H](O)C1=C)([C@@H]2O)[C@@]1(O)OC(=O)[C@]32[C@H](CCC(C)(C)[C@@]2([H])[C@@H]1O)OC(C)=O</smiles> is Isoadenolin L. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O</smiles> is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 2 of the phenyl ring is substituted by a dodecyl group. It has a role as an animal metabolite.


The molecule <smiles>S1S[C@@]23N([C@@H]4[C@@H](O)C=CC([C@@H]4C2)=O)C([C@@]15N([C@@H]6[C@H](O)C=CC([C@@H]6C5)=O)C3=O)=O</smiles> <smiles>S1S[C@@]23N([C@@H]4[C@@H](O)C=CC([C@@H]4C2)=O)C([C@@]15N([C@@H]6[C@H](O)C=CC([C@@H]6C5)=O)C3=O)=O</smiles> is Epicorazine A.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)C</smiles> is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-alanine. It is an acetamide and a dipeptide.


The molecule <smiles>[H][C@]12C[C@@]3([C@H](O)C1=C)C(=C[C@@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@]1([H])C(C)(C)CC[C@@H]2OC(C)=O</smiles> <smiles>[H][C@]12C[C@@]3([C@H](O)C1=C)C(=C[C@@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@]1([H])C(C)(C)CC[C@@H]2OC(C)=O</smiles> is Isoadenolin K. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>CC(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins. It is a dolichyl diphosphooligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(C)N(C[C@H]1[C@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C</smiles> <smiles>CC(C)N(C[C@H]1[C@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C</smiles> is 2-(dimethylamino)-N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from L-phenylalanine and L-methionine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@]12CC=C3[C@@]45CO[C@@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)C2=C</smiles> <smiles>[H][C@]12CC=C3[C@@]45CO[C@@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)C2=C</smiles> is Isoadenolin J. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>C1CC2=C(C=CC(=C2)F)O[C@H]1[C@H](CNC[C@@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O.Cl</smiles> is a hydrochloride obtained by reaction of (R,S,S,S)-nebivolol with one equivalent of hydrochloric acid. It contains a (R,S,S,S)-nebivolol(1+). It is an enantiomer of a (S,R,R,R)-nebivolol hydrochloride.


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CN=CC=C4</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CN=CC=C4</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H](C[NH3+])O</smiles> is a cationic sphingoid obtained by the protonation of the amino group of 1-deoxymethylsphinganine. It is a cationic sphingoid and a Deoxymethylsphingoid base. It is a conjugate acid of a 1-deoxymethylsphinganine.


The molecule <smiles>[H][C@]12CC=C3[C@@]45CO[C@@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C1)C(=O)C2=C</smiles> <smiles>[H][C@]12CC=C3[C@@]45CO[C@@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C1)C(=O)C2=C</smiles> is Isoadenolin I, (rel)-. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCCCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoic acid.


The molecule <smiles>CCc1ccc(cc1)C(=O)c1cccs1</smiles> <smiles>CCc1ccc(cc1)C(=O)c1cccs1</smiles> is A thiophene substituted at C-2 by a 4-ethylbenzoyl group. It has the role of epitope . It is also related to or classified as thiophenes , aromatic ketone .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(C(CC)=C)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(C(CC)=C)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) that is the tetraanion of An acyl-CoA(4-) that is the tetraanion of 3-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]45[C@H](CCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@H]5OC)[C@]3([C@@H]1O)C(=O)C2=C)OC(C)=O</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]45[C@H](CCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@H]5OC)[C@]3([C@@H]1O)C(=O)C2=C)OC(C)=O</smiles> is Isoadenolin H. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CNCC(=O)O)COP(=O)(O)O)O</smiles> is a pyrimidine ribonucleoside 5'-monophosphate that is the 5-carboxymethylaminomethyl-2'-O-methyl derivative of uridine 5'-monophosphate. It is a glycine derivative and a pyrimidine ribonucleoside 5'-monophosphate. It derives from a uridine 5'-monophosphate.


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1</smiles> is a dipeptide formed from L-proline and L-alanine residues. It has a role as a metabolite. It is a tautomer of a Pro-Ala zwitterion.


The molecule <smiles>CCc1ccc(s1)C(=O)c1ccccc1</smiles> <smiles>CCc1ccc(s1)C(=O)c1ccccc1</smiles> is A thiophene substituted at C-2 by benzoyl and at C-4 by an ethyl group. It has the role of photosensitizing agent . It has the role of epitope . It is also related to or classified as thiophenes , aromatic ketone .


The molecule <smiles>[H][C@@]12C[C@H](OC(C)=O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@@H]5OC)[C@@]3([C@H](O)C1=C)[C@@H]2O</smiles> <smiles>[H][C@@]12C[C@H](OC(C)=O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@@H]5OC)[C@@]3([C@H](O)C1=C)[C@@H]2O</smiles> is Isoadenolin G, (rel)-. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>CC1=CC(=CC(=C1O)C/C=C(\\C)/CCCC(C)CCCC(C)CCCC(C)C)O</smiles> is a member of the class of hydroquinones that is 2-methylbenzene-1,4-diol substituted by a phytyl group at position 6. It is a member of hydroquinones and a dihydroxytoluene.


The molecule <smiles>CC[C@H](C)C[C@H](C)C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)c(O)c1</smiles> <smiles>CC[C@H](C)C[C@H](C)C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)c(O)c1</smiles> is 2-Pyridone carrying as substituents a branched dimethylhexanoyl group, a hydroxy group and a 3,4-dihydroxyphenyl group at C-3, -4 and -5 respectively. Secondary metabolite produced by Aspergillus spp. It has the role of fungal metabolite . It is also related to or classified as polyketide  . It is also related to or classified as pyridone .


The molecule <smiles>[H][C@@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](OC(C)=O)[C@](O)(O[C@@H]5OC)[C@@]3([C@H](O)C1=C)[C@@H]2O</smiles> <smiles>[H][C@@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](OC(C)=O)[C@](O)(O[C@@H]5OC)[C@@]3([C@H](O)C1=C)[C@@H]2O</smiles> is Isoadenolin F, (rel)-. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>C1CC1C2=CN=C(N=C2N)C3=NN(C4=C3C=CC=N4)CC5=CC=CC=C5F</smiles> is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-fluorobenzyl group at position 1 and by a 4-amino-5-cyclopropylpyrimidin-2-yl group at position 3. It is an activator of soluble guanylate cyclase. It has a role as a soluble guanylate cyclase activator, a platelet aggregation inhibitor, a vasodilator agent and an antihypertensive agent. It is a pyrazolopyridine, a member of monofluorobenzenes, an aminopyrimidine and a member of cyclopropanes.


The molecule <smiles>CC[C@H](C)C[C@H](C)C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)cc1</smiles> <smiles>CC[C@H](C)C[C@H](C)C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)cc1</smiles> is 2-Pyridone carrying as substituents a branched dimethylhexanoyl group, a hydroxy group and a p-hydroxyphenyl group at C-3, -4 and -5 respectively. Secondary metabolite produced by Aspergillus spp. It has the role of fungal metabolite . It is also related to or classified as polyketide  . It is also related to or classified as pyridone .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A spirostanyl glycoside that consists of the trisaccharide alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc attached to position 3 of diosgenin via a glycosidic linkage. It has the role of antiviral agent . It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of hepatoprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . Its functional parent is diosgenin . It is also related to or classified as spirostanyl glycoside , trisaccharide derivative , hexacyclic triterpenoid , spiroketal .


The molecule <smiles>[H][C@@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@@H]5OC)[C@@]3([C@H](O)C1=C)[C@@H]2O</smiles> <smiles>[H][C@@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@@H]5OC)[C@@]3([C@H](O)C1=C)[C@@H]2O</smiles> is Isoadenolin E, (rel)-. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O</smiles> is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 3 and a methyl group at position 2. It has been isolated from Rubia yunnanensis. It has a role as an antibacterial agent, an antioxidant, a hepatoprotective agent and a plant metabolite.


The molecule <smiles>Cl.Cl.NCCCCCN</smiles> <smiles>Cl.Cl.NCCCCCN</smiles> is A hydrochloride resulting from the reaction of cadaverine with 2 mol eq. of hydrogen chloride. It is also related to or classified as hydrochloride .


The molecule <smiles>CSCCS(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of methyl-CoM, arising from deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a methyl-CoM.


The molecule <smiles>[H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@@H]5OC)[C@]3([C@@H]1O)C(=O)[C@H]2COC</smiles> <smiles>[H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@@H]5OC)[C@]3([C@@H]1O)C(=O)[C@H]2COC</smiles> is Isoadenolin D, (rel)-. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is an apigenin flavone glycoside, which is found in the passion flower, bamboo leaves and pearl millet It has a role as a platelet aggregation inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an antineoplastic agent and a plant metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an apigenin. It is a conjugate acid of a vitexin-7-olate.


The molecule <smiles>OC(=O)CSC1=C2SC(=CC2=NC=N1)C1=CC2=C(S1)C=CC=C2</smiles> <smiles>OC(=O)CSC1=C2SC(=CC2=NC=N1)C1=CC2=C(S1)C=CC=C2</smiles> is A thienopyrimidine that is thieno[3,2-d]pyrimidine which is substituted by a (carboxymethyl)sulfanediyl group at position 4 and by a 1-benzothiophen-2-yl group at position 6. It is a STK17B kinase inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as thienopyrimidine  . It is also related to or classified as monocarboxylic acid , sulfur-containing carboxylic acid , aryl sulfide , 1-benzothiophenes , biaryl .


The molecule <smiles>Cl.CN(C)C</smiles> <smiles>Cl.CN(C)C</smiles> is A hydrochloride salt formed by reaction of equimolar amounts of trimethylamine and hydrogen chloride. It is also related to or classified as hydrochloride .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]45[C@@H](O)CCC(C)(C)[C@@]4([H])[C@H](O)[C@]4(O)OC5O[C@@H]1[C@@]34C(=O)[C@@H]2COC</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]45[C@@H](O)CCC(C)(C)[C@@]4([H])[C@H](O)[C@]4(O)OC5O[C@@H]1[C@@]34C(=O)[C@@H]2COC</smiles> is Isoadenolin C. It has the role of metabolite . It is also related to or classified as dioxanes .


The molecule <smiles>CCCC(C)C1CCCC1</smiles> is a member of the class of cyclopentanes that is cyclopentane substituted by a 1-methylbutyl group. It has a role as a metabolite.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3CC3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3CC3</smiles> is (3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(C)=O)[C@@]2(C)COC(C)=O)-c1cccnc1</smiles> <smiles>[H][C@@]12C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(C)=O)[C@@]2(C)COC(C)=O)-c1cccnc1</smiles> is A sesquiterpenoid that consists of (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diol in which the hydrogens of the 3- and 6-hydroxy functions are substituted by acetyl groups. It has the role of metabolite . It has the role of acyl-CoA:cholesterol acyltransferase 2 inhibitor . It is also related to or classified as sesquiterpenoid , organic heterotetracyclic compound .


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]45[C@H](CCC(C)(C)[C@@]4([H])[C@H](O)[C@]4(O)OC5O[C@@H]1[C@@]34C(=O)C2=C)OC(C)=O</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]45[C@H](CCC(C)(C)[C@@]4([H])[C@H](O)[C@]4(O)OC5O[C@@H]1[C@@]34C(=O)C2=C)OC(C)=O</smiles> is Isoadenolin B. It has the role of metabolite . It is also related to or classified as dioxanes .


The molecule <smiles>C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)Cl)Br</smiles> is an indolyl carbohydrate that is the beta-D-glucosaminide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an indolyl carbohydrate, a D-glucosaminide, a monosaccharide derivative, a bromoindole and a chloroindole. It derives from an indoxyl.


The molecule <smiles>C[C@H](CCN)[C@@H](N)C(O)=O</smiles> <smiles>C[C@H](CCN)[C@@H](N)C(O)=O</smiles> is A D-alpha-amino acid that is D-isoleucine bearing an amino substituent at position 5. It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as D-isoleucine derivative .


The molecule <smiles>[H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](OC(C)=O)[C@]4(O)OC5O[C@@]1([H])[C@@]34[C@H](O)C2=C</smiles> <smiles>[H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](OC(C)=O)[C@]4(O)OC5O[C@@]1([H])[C@@]34[C@H](O)C2=C</smiles> is Isoadenolin A. It has the role of metabolite . It is also related to or classified as dioxanes .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N</smiles> is a guanosine bisphosphate having diphosphate groups at both the 3' and 5'-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a guanosine 3',5'-bis(diphosphate)(6-) and a guanosine 3',5'-bis(diphosphate)(5-).


The molecule <smiles>C[C@H](CCN)[C@@H](N)C(=O)NCCCC[C@H](N)C(O)=O</smiles> <smiles>C[C@H](CCN)[C@@H](N)C(=O)NCCCC[C@H](N)C(O)=O</smiles> is A dipeptide formed by formal condensation of the carboxy group of (3R)-3-methyl-D-ornithine with the side-chain amino group of L-lysine. It is also related to or classified as dipeptide  .


The molecule <smiles>CCN(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> <smiles>CCN(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> is N-ethyl-N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2cc(OC)c(O)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2cc(OC)c(O)c(OC)c2)ccc1O</smiles> is A  lignan that is (+)-lariciresinol substituted by a methoxy group at position 5'. It has been isolated from the stems of  Sinocalamus affinis. It has the role of plant metabolite . Its functional parent is (+)-lariciresinol . It is also related to or classified as lignan  .  It is also related to or classified as phenols  . It is also related to or classified as oxolanes , dimethoxybenzene .


The molecule <smiles>CC1=CC2=C(C=C1N)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and 3-imido groups of 8-amino-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from an 8-amino-8-demethylriboflavin(1-). It is a conjugate base of an 8-amino-8-demethylriboflavin 5'-phosphate.


The molecule <smiles>CSCC[C@H](NC(=O)[C@@H]([NH3+])CC1=CC=CC=C1)C([O-])=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@@H]([NH3+])CC1=CC=CC=C1)C([O-])=O</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Phe-Met. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>[H][C@@]12CCC(C)=C[C@]1([H])[C@@]([H])(CC[C@H]2C)[C@@H](C)C=O</smiles> <smiles>[H][C@@]12CCC(C)=C[C@]1([H])[C@@]([H])(CC[C@H]2C)[C@@H](C)C=O</smiles> is A sesquiterpenoid aldehyde, an intermedediate and reduction product from artemisinic aldehyde in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua. Its functional parent is artemisinic aldehyde .  It is also related to or classified as aldehyde  . It is also related to or classified as octahydronaphthalenes , sesquiterpenoid .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NC(=S)Nc1ccccc1</smiles> <smiles>NC(=S)Nc1ccccc1</smiles> is A member of the class of thioureas that is thiourea in which one of the hydrogens is replaced by a phenyl group. Depending on their genetic makeup, humans find it either very bitter-tasting or tasteless. This unusual property resulted in N-phenylthiourea being used in paternity testing prior to the advent of DNA testing. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . Its functional parent is thiourea . It is also related to or classified as thioureas .


The molecule <smiles>COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O</smiles> <smiles>COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O</smiles> is A lignan that is  (+)-lariciresinol substituted by additional methoxy groups at positions 5 and 5'. It has been  isolated from them stems of Sinocalamus affinis. It has the role of plant metabolite . Its functional parent is (+)-lariciresinol . It is also related to or classified as primary alcohol  . It is also related to or classified as lignan  .  It is also related to or classified as phenols  . It is also related to or classified as oxolanes , dimethoxybenzene .


The molecule <smiles>CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)OC)O</smiles> is a benzochromenone that is rubrofusarin in which the hydroxy group at position 6 has been converted to the corresponding methyl ether. It has a role as an Aspergillus metabolite. It is a benzochromenone, an aromatic ether, a member of phenols, a polyketide and a naphtho-gamma-pyrone. It derives from a rubrofusarin. It is a conjugate acid of a rubrofusarin B(1-).


The molecule <smiles>[C@](OC(C)=O)(CCC=C(C)C)(C=C)C</smiles> <smiles>[C@](OC(C)=O)(CCC=C(C)C)(C=C)C</smiles> is A racemate comprising equimolar amounts of (R)- and (S)-linalyl acetate. It forms a principal component of the essential oils from bergamot and lavender. It has the role of antimicrobial agent . It has the role of flavouring agent . It has the role of food component . It is also related to or classified as racemate .


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC1=CC=CC=C1)C([O-])=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC1=CC=CC=C1)C([O-])=O</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Phe-Leu. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1ccc(cc1OC)C(O)=O</smiles> <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1ccc(cc1OC)C(O)=O</smiles> is an aromatic ether in which the oxygen atom is connected to a guaiacylglyceryl and a vanillyl group. It has been isolated from the stems of Sinocalamus affinis. Its functional parent is vanillic acid . Its functional parent is (+)-(7S,8S)-guaiacylglycerol . It is also related to or classified as guaiacols  . It is also related to or classified as benzoic acids , triol , aromatic ether .


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a monocarboxylic acid anion that is the is conjugate base of 4-O-beta-D-glucosyl-4-coumaric acid. It derives from a 4-coumarate. It is a conjugate base of a 4-O-beta-D-glucosyl-4-coumaric acid.