The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)N</smiles> is a glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre. It is a glycoside and an oligosaccharide derivative. It derives from a beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA.


The molecule <smiles>C1[C@H]([C@H]([C@H](OC1O)CO)O)O</smiles> is a deoxygalactose that is D-galactopyranose in which the hydroxy group at position 2 has been replaced by a hydrogen. It has a role as a metabolite.


The molecule <smiles>O1C(CC(O)C2=C1C=C(OC)C=C2OC)C3=CC=C(OC)C=C3</smiles> <smiles>O1C(CC(O)C2=C1C=C(OC)C=C2OC)C3=CC=C(OC)C=C3</smiles> is 4-Hydroxy-5,7,4'-trimethoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)O)C)O5)C)CO</smiles> is a withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 3, 4 and 27 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 3beta-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid.


The molecule <smiles>O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=O)NCC(OCC)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]</smiles> <smiles>O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=O)NCC(OCC)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]</smiles> is Glycolithocholic acid ethyl ester. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>C=C(C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is conjugate base of 4-methylene-L-glutamic acid. It is a conjugate base of a 4-methylene-L-glutamic acid. It is a conjugate acid of a 4-methylene-L-glutamate(2-).


The molecule <smiles>O([C@@H]1[C@@]([C@@]2([C@](C3[C@@](CC2)([C@@]4(C(=C[C@H]3OC)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H])[C@@H]6O[C@@H]([C@@H](OC(=O)C)[C@@H](O)[C@H]6O)COC(=O)C</smiles> <smiles>O([C@@H]1[C@@]([C@@]2([C@](C3[C@@](CC2)([C@@]4(C(=C[C@H]3OC)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H])[C@@H]6O[C@@H]([C@@H](OC(=O)C)[C@@H](O)[C@H]6O)COC(=O)C</smiles> is Hebevinoside XI.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>OC(=O)CCl</smiles> <smiles>OC(=O)CCl</smiles> is A chlorocarboxylic acid that is acetic acid carrying a 2-chloro substituent. It has the role of alkylating agent . It has the role of herbicide . Its functional parent is acetic acid . It is a conjugate acid of chloroacetate . It is also related to or classified as haloacetic acid  . It is also related to or classified as chlorocarboxylic acid .


The molecule <smiles>C(\OC[C@](CO)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])=C\CCCCCCCCCCCC</smiles> <smiles>C(\OC[C@](CO)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])=C\CCCCCCCCCCCC</smiles> is 1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol. It is also related to or classified as 1Z-alkenylacylglycerol  . It is also related to or classified as glycerol ether .


The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/C(=C\\C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C</smiles> is a (+)-abscisic acid D-glucopyranosyl ester that is derived from beta-D-glucopyranose. It derives from a (+)-abscisic acid and a beta-D-glucose.


The molecule <smiles>C1=COC(=C1)C(=O)O</smiles> is a furoic acid having the carboxylic acid group located at position 2. It has a role as an inhibitor, a human xenobiotic metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite and a bacterial xenobiotic metabolite. It is a conjugate acid of a 2-furoate.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the trianion of ditrans,polycis-undecaprenyl diphosphate. It is also related to or classified as ditrans,polycis-polyprenyl diphosphate(3-) , polyprenol diphosphate(3-) , organophosphate oxoanion .


The molecule <smiles>O1OC(CC1C(OO)CCCCCCCC(OC)=O)C2OOC(C=C2)CC</smiles> <smiles>O1OC(CC1C(OO)CCCCCCCC(OC)=O)C2OOC(C=C2)CC</smiles> is methyl 10,12,13,16-bisepidioxy-9-hydroperoxy-14-octadecenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C1=CC=C(C(=C1CC)NC(CCl)=O)CC</smiles> <smiles>C1=CC=C(C(=C1CC)NC(CCl)=O)CC</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of chloroacetic acid with the amnio group of 2,6-diethylaniline. It has the role of genotoxin . It has the role of carcinogenic agent . It has the role of human xenobiotic metabolite . It has the role of fungal xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . It has the role of rat metabolite . Its functional parent is chloroacetic acid . It is also related to or classified as organochlorine compound  . It is also related to or classified as aromatic amide .


The molecule <smiles>C1=CC(=C(C=C1CC(=O)C(=O)[O-])O)O</smiles> is a 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3,4-dihydroxyphenylpyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3,4-dihydroxyphenylpyruvic acid.


The molecule <smiles>C1=CC=C(C=C1)/C(/C=2C=C(C=CC2N)Cl)=N/N=C(/C3=CC=CC=C3O)\O</smiles> <smiles>C1=CC=C(C=C1)/C(/C=2C=C(C=CC2N)Cl)=N/N=C(/C3=CC=CC=C3O)\O</smiles> is KBH. It has the role of probe . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H]4CSC(=N4)C5=NC6=C(S5)C=C(C=C6)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-firefly luciferin. It derives from an ent-Photinus luciferin. It is a conjugate acid of a L-firefly luciferyl-CoA(3-).


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-myristoyl-sn-glycerol 3-phosphate. It is an anionic phospholipid and a 1-acyl-sn-glycerol 3-phosphate(2-). It is a conjugate base of a 1-myristoyl-sn-glycerol 3-phosphate.


The molecule <smiles>OC(=O)C[C@H](N)CC1=CC=C(O)C=C1</smiles> <smiles>OC(=O)C[C@H](N)CC1=CC=C(O)C=C1</smiles> is (R)-3-Amino-4-(4-hydroxyphenyl)butanoic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)(C)[C@H](/C(=C\\C1=C(C=C(C=C1)Cl)Cl)/N2C=NC=N2)O</smiles> is a (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol that is the active R-enantiomer of diniconazole. A fungicide used to control a range of diseases including mildew, bunts and smuts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol, a conazole antifungal agent and a conazole fungicide. It is an enantiomer of a (S)-diniconazole.


The molecule <smiles>[C@@]1([C@@H](C)O)(O)C(O[C@H]2C(C(=CCN(CC2)C)COC([C@@]([C@@H](C1)C)(OC(=O)C)C)=O)=O)=O</smiles> <smiles>[C@@]1([C@@H](C)O)(O)C(O[C@H]2C(C(=CCN(CC2)C)COC([C@@]([C@@H](C1)C)(OC(=O)C)C)=O)=O)=O</smiles> is A pyrrolizine alkaloid that is onetine in which the hydroxy hydrogen has been replaced by an acetyl group. It has the role of Jacobaea metabolite . Its functional parent is onetine . It is also related to or classified as diol  .  It is also related to or classified as acetate ester  .  It is also related to or classified as enone  . It is also related to or classified as pyrrolizine alkaloid , tertiary amino compound , macrocyclic lactone , organic heterobicyclic compound .


The molecule <smiles>CN[C@@]1(CCCCC1=O)C2=CC=CC=C2Cl</smiles> is the S- (more active) enantiomer of ketamine. It has a role as an analgesic, a NMDA receptor antagonist and an intravenous anaesthetic. It is an enantiomer of a (R)-ketamine.


The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having 5-fluorouracil as the pyrimidine component. It has the role of drug metabolite . Its functional parent is uridine 5'-monophosphate . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@@H](O)CO</smiles> is A 1-n-hexadecyl analogue of an optically active alkylglycerol compound. Its functional parent is glycerol . It is also related to or classified as 1-O-alkyl-sn-glycerol  . It is also related to or classified as 1-O-palmitylglycerol  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=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 a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> is 5alpha-ergosta-7,22-diene-3beta,5-diol. It is also related to or classified as 3beta-sterol  . It is also related to or classified as 5alpha-hydroxy steroid .


The molecule <smiles>C1[C@H](CN[C@H]1C(=O)O)O</smiles> is a 4-hydroxy-D-proline in which the hydroxy group at position 4 has R-configuration. It has a role as a metabolite and a mouse metabolite. It is a tautomer of a cis-4-hydroxy-D-proline zwitterion.


The molecule <smiles>OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl</smiles> <smiles>OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl</smiles> is an alanine derivative that is alanine substituted by a 2,6-dichlorobenzoyl group at the N and a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is also related to or classified as dichlorobenzene  . It is also related to or classified as quinolines , N-acyl-amino acid .


The molecule <smiles>[C@@]12([C@H](C)O1)C(O[C@H]3C(C(=CCN(CC3)C)COC([C@@]([C@@H](C2)C)(OC(=O)C)C)=O)=O)=O</smiles> <smiles>[C@@]12([C@H](C)O1)C(O[C@H]3C(C(=CCN(CC3)C)COC([C@@]([C@@H](C2)C)(OC(=O)C)C)=O)=O)=O</smiles> is A pyrrolizine alkaloid that is otosenine in which the hydroxy hydrogen has been replaced by an acetyl group. It has the role of Jacobaea metabolite . Its functional parent is otosenine .   It is also related to or classified as acetate ester  .  It is also related to or classified as enone  . It is also related to or classified as spiro-epoxide , pyrrolizine alkaloid , tertiary amino compound , macrocyclic lactone , organic heterobicyclic compound .


The molecule <smiles>OC(=O)C[C@@H](N)CC1=CC=CC=C1</smiles> <smiles>OC(=O)C[C@@H](N)CC1=CC=CC=C1</smiles> is (3S)-3-Amino-4-phenylbutanoic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)[O-])NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCC(=O)N5</smiles> is a peptide cation obtained from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-leucine residues, and protonation of the side chains of L-lysyl and L-arginyl residues of neurotensin. It is the major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a neurotensin.


The molecule <smiles>O(C(C(OC(C(O[H])([H])[H])([H])[H])([H])[H])(C([H])([H])[H])[H])C(C(O[H])([H])[H])([H])[H]</smiles> <smiles>O(C(C(OC(C(O[H])([H])[H])([H])[H])([H])[H])(C([H])([H])[H])[H])C(C(O[H])([H])[H])([H])[H]</smiles> is pluronic F-127 is a non-ionic surfactant and a member of the poloxamer family. It is widely used in biological, biochemical, and pharmaceutical applications for its amphiphilic properties, which allow it to stabilize hydrophobic molecules in aqueous environments, act as a solubilizer, or serve as a component in hydrogels. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)(C=C)N1C=C(C2=CC=CC=C21)C3=C(C(=O)C(=C(C3=O)OC)C4=CN(C5=CC=CC=C54)C(C)(C)C=C)OC</smiles> is a member of the class of asterriquinones that is asterriquinone in which the hydrogens of both of the hydroxy groups have replaced by methyl groups.


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)COP(=O)([O-])OP(=O)([O-])[O-]</smiles> is trianion of (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate arising from deprotonation of the three diphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate. It is a tautomer of a (7,8-dihydropterin-6-yl)methyl diphosphate(3-).


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is A C21-steroid hormone that is 5alpha-pregnane substituted by oxo groups at positions 3 and 20. It is a metabolite of progestrone. It has the role of progestogen . It has the role of human metabolite . Its functional parent is progesterone . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as 20-oxo steroid , C21-steroid hormone .


The molecule <smiles>[Cu++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O</smiles> <smiles>[Cu++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O</smiles> is the pentahydrate of copper(2+) sulfate. A bright blue crystalline solid. It is also related to or classified as hydrate , metal sulfate .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=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 compound with a palmitoyl group at the 1-position and an oleoyl group at the 2-position. Its functional parent is glycerol . It is a conjugate acid of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 3-sn-phosphatidyl-L-serine  .


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


The molecule <smiles>C1CC(CCC1CN)C(=O)O</smiles> is a monocarboxylic acid. It has a role as an antifibrinolytic drug and a hematologic agent. It derives from a cyclohexanecarboxylic acid.


The molecule <smiles>N=1[C@@H](CC=2C=3C(NC2)=CC=CC3)C=[NH+][C@H](C1)C(C)C</smiles> <smiles>N=1[C@@H](CC=2C=3C(NC2)=CC=CC3)C=[NH+][C@H](C1)C(C)C</smiles> is didehydrocampesine A(1+). It is also related to or classified as secondary ammonium ion  . It is also related to or classified as piperazines .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)[C@H](CO)N</smiles> is a 2-amino-1-hydroxyoctadecan-3-one that has S-configuration. It has a role as a mouse metabolite. It derives from a sphinganine. It is a conjugate base of a 3-dehydrosphinganinium(1+).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)OS(=O)(=O)O)O</smiles> is an oligosaccharide sulfate consisting of 2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic linkage. It is a member of acetamides, an amino disaccharide, a monocarboxylic acid, an oligosaccharide sulfate, an alpha,beta-unsaturated monocarboxylic acid and an enol. It derives from a N-acetyl-alpha-D-glucosamine.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)O</smiles> is a quercetin O-glucoside in which a 4''-O-caffeoyl-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl and a beta-D-glucopyranosyl moiety is attached respectively via a glycosidic linkage to positions 3 and 7 of quercetin. It is isolated from the aerial parts of Putoria calabrica and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a beta-D-glucoside, a quercetin O-glucoside, a cinnamate ester and a member of catechols. It derives from a trans-caffeic acid.


The molecule <smiles>CCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is 1-O-[(Z)-tetradec-1-enyl]-2-O-[(Z)-octadec-9-enoyl]-sn-glycero-3-phosphocholine. Its functional parent is glycerol . It is also related to or classified as 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O</smiles> <smiles>OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O</smiles> is A cyclodextrin composed of seven alpha-(1->4) linked D-glucopyranose units. It is also related to or classified as cyclodextrin .


The molecule <smiles>CN(CC(=O)O)C(=O)N</smiles> is the N-carbamoyl derivative of sarcosine. It derives from a member of N-methylglycines. It is a conjugate acid of a N-carbamoylsarcosinate.


The molecule <smiles>[O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O</smiles> <smiles>[O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O</smiles> is conjugate base of N-formimidoyl-L-aspartic acid. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>OC(=O)CC(=O)C(O)=O</smiles> <smiles>OC(=O)CC(=O)C(O)=O</smiles> is an oxodicarboxylic acid that is succinic acid bearing a single oxo group. It has the role of geroprotector . It has the role of metabolite . Its functional parent is succinic acid . It is a conjugate acid of oxaloacetate(2-) . It is also related to or classified as oxo dicarboxylic acid , C4-dicarboxylic acid .


The molecule <smiles>C1CCSC1</smiles> <smiles>C1CCSC1</smiles> is tetrahydrothiophene. It is also related to or classified as saturated organic heteromonocyclic parent , tetrahydrothiophenes .


The molecule <smiles>[C@@]1([C@@H](C)Cl)(O)C(O[C@H]2C(C(=CCN(CC2)C)COC([C@]([C@@H](C1)C)(C)O)=O)=O)=O</smiles> <smiles>[C@@]1([C@@H](C)Cl)(O)C(O[C@H]2C(C(=CCN(CC2)C)COC([C@]([C@@H](C1)C)(C)O)=O)=O)=O</smiles> is A pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has the role of Jacobaea metabolite . It is also related to or classified as diol  . It is also related to or classified as organochlorine compound  .   It is also related to or classified as enone  . It is also related to or classified as pyrrolizine alkaloid , tertiary amino compound , macrocyclic lactone , organic heterobicyclic compound .


The molecule <smiles>CN(C(=O)C(F)(F)F)[Si](C)(C)C</smiles> is an N-silyl compound that is N-methyltrifluoroacetamide in which the amide nitrogen is replaced by a trimethylsilyl group. N-methyl-N-(trimethylsilyl)trifluoroacetamide is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It is a monocarboxylic acid amide, a N-silyl compound and a trifluoroacetamide.


The molecule <smiles>Oc1c(\C=C/C(=O)C([O-])=O)sc2ccccc12</smiles> <smiles>Oc1c(\C=C/C(=O)C([O-])=O)sc2ccccc12</smiles> is A 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate in which the acyclic double bond has Z-geometry. It is also related to or classified as 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate  .


The molecule <smiles>[H+].[H+].C(C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid monoanion. It is a conjugate base of an isocitric acid. It is a conjugate acid of an isocitrate(2-).


The molecule <smiles>COC(=O)C(CC1=CN=CN1)N</smiles> is an alpha-amino acid ester that is the methyl ester of histidine. It has a role as a metabolite. It is an alpha-amino acid ester, a histidine derivative and a methyl ester.


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)nc1N</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)nc1N</smiles> is 5-methyldeoxycytidine 5'-(trihydrogen diphosphate). It is a conjugate acid of 5-methyldeoxycytidine 5'-diphosphate(3-) . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-diphosphate , 2'-deoxycytidine phosphate .


The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C</smiles> <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C</smiles> is A 3-oxo-5alpha- steroid that is zymosterol which has been substituted by a methyl group at C-4, and in which the 3-hydroxy function has been oxidised to an oxo group. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is zymosterol . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as cholestanoid .


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(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(CCC)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 2-methylpentanoyl-CoA(4-). It is also related to or classified as fatty acyl-CoA(4-)  . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a pyrimidine ribonucleoside 5'-monophosphate in which the pyrimidine element is 5-methyluracil. Derived from breakdown of an RNA molecule, typically a tRNA modified at position 54 (U to T). It derives from a ribothymidine. It is a conjugate acid of a TMP(2-).


The molecule <smiles>C/C=C\\1/CN2CC[C@@H]1[C@@H](C3=C(CC2)C4=CC=CC=C4N3)C(=O)OC</smiles> is an organic heterotetracyclic compound that is 1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an ethylidene group and position 7S is substituted by a methoxycarbonyl group. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound and a bridged compound. It is a conjugate base of a (16S)-deshydroxymethyl-stemmadenine(1+).


The molecule <smiles>CS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O</smiles> <smiles>CS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O</smiles> is 3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-{[(S)-1-mesyl-2-piperidyl]carbonyl}-L-alanine.  It is also related to or classified as dichlorobenzene  .  It is also related to or classified as sulfonamide  . It is also related to or classified as N-acyl-L-amino acid , quinolines , N-acylpiperidine , non-proteinogenic amino acid derivative .


The molecule <smiles>OC(=O)CC(N)CC1=CC=C(O)C=C1</smiles> <smiles>OC(=O)CC(N)CC1=CC=C(O)C=C1</smiles> is 3-Amino-4-(4-hydroxyphenyl)butyric Acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is an androstane-3,17-dione with a 5beta-configuration. It has the role of mouse metabolite . It is also related to or classified as 3-oxo-5beta-steroid  . It is also related to or classified as androstane-3,17-dione  .


The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychol-5-en-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxychol-5-en-24-oyl-CoA.


The molecule <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2([C@@H](C(C1)=O)C)[H])(CC[C@@]4([C@@H](CCC=C(C)C)C)[H])[H])C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2([C@@H](C(C1)=O)C)[H])(CC[C@@]4([C@@H](CCC=C(C)C)C)[H])[H])C)C</smiles> is A 3-dehydro-4-methylzymosterol in which the methyl substituent at position 4 has alpha configuration. It is an intermediate in the biosynthesis of cholesterol. It is also related to or classified as 3-dehydro-4-methylzymosterol  .


The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1OP(=O)(O)O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C</smiles> is a member of the class of rifamycins that is rifamycin itself in which the hydroxy hydrogen at position 21 has been replaced by a phosphono group. It is a member of rifamycins, a N-iminopiperazine, a N-methylpiperazine, a cyclic ketal, a hydrazone, a semisynthetic derivative and a phosphate monoester. It derives from a rifampicin. It is a conjugate acid of a 21-phosphorifampicin(2-).


The molecule <smiles>[C@@H]1([C@@H]2C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CC)OO)OO2)C/C=C\CCCC(O)=O</smiles> <smiles>[C@@H]1([C@@H]2C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CC)OO)OO2)C/C=C\CCCC(O)=O</smiles> is A member of the class of prostaglandins G that is 9,11-epidioxyprosta-5,13,17-trienoic acid carrying an additional hydroperoxy substituent at the 15S-position. It is a conjugate acid of prostaglandin G3(1-) . It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as prostaglandins G  . It is also related to or classified as olefinic compound .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](CCCCC(=O)[O-])O)O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxyoctanedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxyoctanedioyl-CoA.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Quercetin 7-rutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCC(CC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\\CCCC(=O)[O-])O)O</smiles> is a thromboxane anion that is the conjugate base of 18-hydroxythromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a thromboxane A2(1-). It is a conjugate base of a 18-hydroxythromboxane A2.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCOCC(O)CO</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCOCC(O)CO</smiles> is (9Z)-1-O-octadec-9-enyl glycerol. Its functional parent is glycerol . It is also related to or classified as alkylglycerol .


The molecule <smiles>C[C@H]1[C@@H]2CCC3=C([C@]2(CCC1=O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC=C(C)C)C</smiles> is a 3-dehydro-4-methylzymosterol in which the methyl substituent at position 4 has alpha configuration. It is an intermediate in the biosynthesis of cholesterol.


The molecule <smiles>[NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of 4-amino-4-deoxychorismic acid. It is a conjugate acid of 4-amino-4-deoxychorismate(2-) . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>CC(=O)CC[C@@H]1[C@H](OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O</smiles> is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 3-oxobutyl group. It has a role as a metabolite. It is an anthrafuran, a polyphenol, a lactol and a member of p-quinones. It is a conjugate acid of a hydroxyversicolorone(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as icosanoyl (arachidoyl). It derives from an icosanoic acid. It is a conjugate acid of a 1-icosanoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of hexadecanoic (palmitic) acid. It derives from a hexadecanoic acid. It is a conjugate acid of a hexadecanoyl-AMP(1-).


The molecule <smiles>OC(=O)CC(NC1=CC=C(C=C1)C=O)/C=C/C=C/CO</smiles> <smiles>OC(=O)CC(NC1=CC=C(C=C1)C=O)/C=C/C=C/CO</smiles> is (4E,6E)-3-(4-Formylanilino)-8-hydroxyocta-4,6-dienoic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is an anthocyanin cation consisting of delphinidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a plant metabolite. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3-O-beta-D-glucoside betaine.


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is erythromycin A 2'-propanoate. Its functional parent is erythromycin A . It is also related to or classified as erythromycin derivative .


The molecule <smiles>CC(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)O)O</smiles> is a triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of oxolanes, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a cycloastragenol.


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is an alpha-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position. It is an alpha-D-galactoside and a monosaccharide derivative.


The molecule <smiles>C1=CC2=CC3=C(C(=CC=C3)O)C(=C2C(=C1)O)O</smiles> is an anthracenetriol that is anthracene substituted by hydroxy groups at positions 1, 8 and 9. It is a tautomer of an anthralin.


The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2CC=C1C=C)(C[C@H]([C@H](C3(C)C)O)O)C</smiles> is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogens at positions 2beta and 3beta have been replaced by hydroxy groups. It has a role as a plant metabolite. It is a diterpenoid, a secondary alcohol and a diol. It derives from a hydride of an ent-cassa-12,15-diene.


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(CC(CC)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(CC(CC)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 3-methylpentanoyl-CoA(4-). It is also related to or classified as short chain fatty acyl-CoA(4-)  . It is also related to or classified as fatty acyl-CoA(4-)  .


The molecule <smiles>CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is a hydroperoxyicosapentaenoic acid that is (5Z,8Z,11Z,14Z,16E)-icosapentaenoic acid in which the pro-R hydrogen at position 18 has been replaced by a hydroperoxy group. One of the two stereoisomers formed when acetylated COX2 oxidises the omega-3 fatty acid EPA. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.


The molecule <smiles>C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O</smiles> is a monoterpene glycoside with formula C30H32O13, isolated from several species of Paeoniae. It has a role as a plant metabolite, a platelet aggregation inhibitor and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a 4-hydroxybenzoate ester, an O-acyl carbohydrate, a beta-D-glucoside, a bridged compound, a cyclic acetal, a lactol and a monoterpene glycoside.


The molecule <smiles>CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2</smiles> <smiles>CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2</smiles> is A tetrahydrofolic acid that is 5,6,7,8-tetrahydrofolic acid substituted by a methyl group at position 5. It has the role of human metabolite . Its functional parent is 5,6,7,8-tetrahydrofolic acid . It is a conjugate acid of 5-methyltetrahydrofolate(2-) . It is also related to or classified as tetrahydrofolic acid .


The molecule <smiles>CC(=O)NCCCCN=C(N)N</smiles> is a member of the class of guanidines that is agmatine acetylated at the N4-position. It is an acetamide and a member of guanidines. It derives from an agmatine.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2</smiles> is A 3-oxo-5beta-steroid that is 5beta-cholestane substituted by an oxo group at position 3. It has the role of human metabolite . It is also related to or classified as 3-oxo-5beta-steroid  . It is also related to or classified as 3-oxocholestane  .


The molecule <smiles>O=C1C=2OC(C3CC(OC(=O)C(C)C)C(CC3C2C(=O)C=4C1=C(O)C(=C(O)C4)C(C=C)(CO)C)C)(C)C</smiles> <smiles>O=C1C=2OC(C3CC(OC(=O)C(C)C)C(CC3C2C(=O)C=4C1=C(O)C(=C(O)C4)C(C=C)(CO)C)C)(C)C</smiles> is Naphthablin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4CCO[C@H]4O3)CCC[C@]25CO5)COC(=O)C)OC(=O)C</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.


The molecule <smiles>CCN1C2=CC=CC=C2C=3C=C(C=CC31)\N=C/4\C=CN/C(=N\CCCN5CCOCC5)/N4</smiles> <smiles>CCN1C2=CC=CC=C2C=3C=C(C=CC31)\N=C/4\C=CN/C(=N\CCCN5CCOCC5)/N4</smiles> is EHop-016. It has the role of EC 3.6.5.2 (small monomeric GTPase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O</smiles> is any mixture of complex, colloidal, macromolecular plant galacturonans containing a large proportion of D-galactopyranosyluronic acid residues in alpha-(1->4) linkage, the carboxy groups of which may be esterified to varying degrees by methyl groups or be partially or completely converted into salts. The structure shown is that of the parent polygalacturonan. It has a role as an antidiarrhoeal drug, a food stabiliser, a food emulsifier, a food thickening agent, a food gelling agent, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a pectate.


The molecule <smiles>Oc1ccncc1</smiles> <smiles>Oc1ccncc1</smiles> is A monohydroxypyridine that is pyridine in which the hydrogen at position 4 has been replaced by a hydroxy group. It is also related to or classified as monohydroxypyridine .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a beta-D-glucan consisting of [3)-beta-D-Glcp-(1->]15 in which the fifth and tenth glucosides from the reducing end are substituted at position 6 by beta-D-glucoside residues.


The molecule <smiles>C1=CC(=CC=C1CC[C@H](CC/C=C/C2=CC=C(C=C2)O)O)O</smiles> is a diarylheptanoid that is hept-6-en-3-ol substituted by two 4-hydroxyphenyl groups at the terminal carbon atoms respectively (the S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis and has been shown to inhibit NO production. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and a secondary alcohol.


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O</smiles> is tetranion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group. It is also related to or classified as peptide anion .


The molecule <smiles>C/C(=C\\C=C\\C(=C\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)\\C)/C=C/C23C(CCCC2(O3)C)(C)C</smiles> is a retinoid that is 5,6-epoxyretinoic acid in which the carboxy proton has been replaced by a beta-D-glucuronyl residue. It has a role as a rat metabolite. It is a retinoid, a beta-D-glucosiduronic acid and an epoxide. It derives from a 5,6-epoxyretinoic acid. It is a conjugate acid of a 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronate.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=C(C5=CC=CC=C5C(=C4)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 1,4-dihydroxy-2-naphthoic acid. It has a role as an Escherichia coli metabolite. It is an acyl-CoA and a naphthohydroquinone. It derives from a 1,4-dihydroxy-2-naphthoic acid. It is a conjugate acid of a 1,4-dihydroxy-2-naphthoyl-CoA(4-).


The molecule <smiles>CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C\\C=C\\C=C\\C4=[N+](C5=C(C4(C)C)C=C(C=C5)NC(=O)CI)C)(C)C.[K+]</smiles> is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a SNIR1(1-).


The molecule <smiles>C1=CC=C2C(=C1)C(=O)OI2(=O)O</smiles> is a benziodoxole compound having hydroxy and oxo substituents at the 1-position and an oxo substituent at the 3-position. It is a tautomer of an ortho-iodylbenzoic acid.


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]1C)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]1C)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylfucose consisting of an alpha-D-glucopyranose residue and an alpha-L-fucopyranose residue joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-D-glucose . Its functional parent is alpha-L-fucose . It is also related to or classified as glycosylfucose .


The molecule <smiles>N[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O</smiles> is A dicarboxylic acid comprising chorismic acid having its 4-hydroxy group replaced by an amino group. Its functional parent is chorismic acid . It is a conjugate acid of 4-amino-4-deoxychorismate(1-) . It is also related to or classified as polyunsaturated dicarboxylic acid .


The molecule <smiles>C[C@H](CC/C=C(\\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C</smiles> is a tetracyclic triterpenoid that is lanosta-8,24-dien-26-al substituted by oxo groups at positions 3 and 7. Isolated from Ganoderma lucidum and Ganoderma pfeifferi, it exhibits antiviral and cytotoxic activities. It has a role as a metabolite, an antineoplastic agent and an anti-HSV agent. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a 3-oxo-5alpha-steroid, a 7-oxo steroid and a steroid aldehyde. It derives from a hydride of a lanostane.


The molecule <smiles>C(CCN=C(N)N)C[C@@H](C(=O)O)N</smiles> is an L-lysine derivative that is the L-enantiomer of homoarginine. It has a role as an EC 3.1.3.1 (alkaline phosphatase) inhibitor, a human metabolite, a xenobiotic metabolite, a rat metabolite and a biomarker. It is a L-lysine derivative, a non-proteinogenic L-alpha-amino acid and a homoarginine. It is a conjugate base of a L-homoarginine(1+).


The molecule <smiles>CC[N+](C)(C)C.[I-]</smiles> is a quarternary ammonium salt whose basic unit comprises an ethyltrimethylammonium cation and an iodide anion. It is a quaternary ammonium salt and an iodide salt.


The molecule <smiles>CCCCCCCCCCCCCCCCCCOCC(O)CO</smiles> <smiles>CCCCCCCCCCCCCCCCCCOCC(O)CO</smiles> is an alkylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding octadecyl ether. It is used in cosmetics as a stabilising ingredient and skin-conditioning agent. It is also related to or classified as alkylglycerol .


The molecule <smiles>C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O</smiles> is a broad-spectrum, intravenous beta-lactam antibiotic of the carbapenem subgroup. It has a role as an antibacterial drug. It is a beta-lactam antibiotic allergen and a member of carbapenems.


The molecule <smiles>CCC1=CC=C(C=C1)C2=NC(CSC/C(=N/CCC3=CC=CC=C3)/O)=C(C)O2</smiles> <smiles>CCC1=CC=C(C=C1)C2=NC(CSC/C(=N/CCC3=CC=CC=C3)/O)=C(C)O2</smiles> is iCRT3. It has the role of Wnt signalling inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)O)CC(=O)[O-]</smiles> is an indol-3-yl carboxylic acid anion resulting from the deprotonation of the carboxy group of 2-hydroxy-(indol-3-yl)acetic acid. This is a very minor tautomer; the major tautomer is the corresponding oxindole. It is a conjugate base of a 2-hydroxy-(indol-3-yl)acetic acid.


The molecule <smiles>CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)O)O</smiles> is a hydroxycoumarin that is novobiocin lacking the carbamoyl group from position 3 on the hexose ring. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin, a hexoside and a monosaccharide derivative. It is a conjugate acid of a descarbamoylnovobiocin(1-).


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)nc1N</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)nc1N</smiles> is A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-methylcytidine as the nucleobase. It is a conjugate acid of 2'-deoxy-5-methyl-5'-cytidylate(2-) . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate , 2'-deoxycytidine phosphate .


The molecule <smiles>CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)OC</smiles> is a 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the stereocenters at positions 4a, 10 and 10a have R-configuration. It is a prodrug of levorphanol and a strong narcotic analgesic, and listed as a schedule II controlled substance. It has a role as an opioid analgesic and a prodrug. It derives from a Levorphanol. It is an enantiomer of a dextromethorphan.


The molecule <smiles>CC1CC(O)=C(C(C)=O)C(C)=N1</smiles> <smiles>CC1CC(O)=C(C(C)=O)C(C)=N1</smiles> is A dihydropyridine that is 2,3-dihydropyridine substituted by methyl, acetyl, hydroxy and methyl groups at position 2, 3, 4, and 6, respectively.   It is also related to or classified as dihydropyridine  . It is also related to or classified as methylpyridines , monohydroxypyridine , methyl ketone .


The molecule <smiles>CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl</smiles> is a biphenylyltetrazole where a 1,1'-biphenyl group is attached at the 5-position and has an additional trisubstituted imidazol-1-ylmethyl group at the 4'-position It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an endothelin receptor antagonist and an anti-arrhythmia drug. It is a biphenylyltetrazole and a member of imidazoles. It is a conjugate acid of a losartan(1-).


The molecule <smiles>CC1CC(=O)C(C(C)=O)=C(C)N1</smiles> <smiles>CC1CC(=O)C(C(C)=O)=C(C)N1</smiles> is A tetrahydropyridine that is 1,2,3,4-tetrahydropyridine substituted by methyl, oxo, acetyl and methyl groups at position 2, 4, 5, and 6, respectively. It is also related to or classified as 4-pyridones , methylpyridines , tetrahydropyridine , methyl ketone .


The molecule <smiles>CC(C)C(C)C(=O)O</smiles> is a branched C4 short-chain fatty acid carrying two methyl substituents at positions 2 and 3. The methyl group at the 2-position confers chirality, hence the compound has two possible enantiomers.


The molecule <smiles>CC(C)CCCCCCCCCCO</smiles> is a long-chain fatty alcohol that is dodecan-1-ol bearing a methyl substituent at position 11. It is a long-chain primary fatty alcohol and a fatty alcohol 13:0.


The molecule <smiles>C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)N</smiles> is a monocarboxylic acid amide that is amfenac in which the carboxylic acid group has been converted into the corresponding carboxamide. It is a prodrug for amfenac, used in eye drops to treat pain and inflammation following cataract surgery. It has a role as a prodrug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic.


The molecule <smiles>O1[C@@](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)([C@@H](OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@H]1COC(=O)CC(C)C)COC(=O)CC(C)C</smiles> <smiles>O1[C@@](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)([C@@H](OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@H]1COC(=O)CC(C)C)COC(=O)CC(C)C</smiles> is [(2R,3R,4S,5S)-3,4-bis(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[C@@H]1([C@@H]2C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CC)O)OO2)C/C=C\CCCC(O)=O</smiles> <smiles>[C@@H]1([C@@H]2C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CC)O)OO2)C/C=C\CCCC(O)=O</smiles> is A member of the class of prostaglandins H that is 9,11-epidioxyprosta-5,13,17-trienoic acid carrying an additional hydroxy substituent at the 15S-position. It has the role of human metabolite . It is a conjugate acid of prostaglandin H3(1-) . It is also related to or classified as prostaglandins H  . It is also related to or classified as secondary alcohol  . It is also related to or classified as olefinic compound .


The molecule <smiles>CC(=O)C1=C2C(=CC(=N1)C(=O)N/C=C/C(=O)OC)C3=C(N2)C(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a beta-carboline alkaloid found in Stellaria dichotoma var. lanceolata. It has a role as a plant metabolite. It is a beta-carboline alkaloid, a monocarboxylic acid amide, an organic heterotricyclic compound, a monosaccharide derivative, an aromatic ketone, an enoate ester, a methyl ester and a beta-D-glucoside.


The molecule <smiles>CCCC(C)C([O-])=O</smiles> <smiles>CCCC(C)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 2-methylvaleric acid, resulting from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as short-chain fatty acid anion  .   It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as branched-chain saturated fatty acid anion , methyl-branched fatty acid anion .


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin hexadecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-[-GlcNS6S-IdoA2S-]7-GlcNS6S It is a heparin hexadecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.


The molecule <smiles>C(CCCN)CCN</smiles> is a C6 alkane-alpha,omega-diamine. It has a role as a human xenobiotic metabolite. It derives from a hydride of a hexane.


The molecule <smiles>Nc1ccc2c(-c3cc(ccc3C(O)=O)C(O)=O)c3ccc(=[NH2+])cc3oc2c1</smiles> <smiles>Nc1ccc2c(-c3cc(ccc3C(O)=O)C(O)=O)c3ccc(=[NH2+])cc3oc2c1</smiles> is the 6-isomer of rhodamine green. It has the role of fluorochrome . It is also related to or classified as rhodamine green .


The molecule <smiles>OC(=O)\C=C\C1=CC=C(C=C1)C1=C2C=CC=CC2=CC=C1</smiles> <smiles>OC(=O)\C=C\C1=CC=C(C=C1)C1=C2C=CC=CC2=CC=C1</smiles> is A member of the class of naphthalenes that is naphthalene substituted by a 4-[(E)-2-carboxyethenyl]phenyl group at position 1. It is a small molecule that reverses diet-induced obesity and its associated metabolic disorders. It has the role of antilipemic drug . It has the role of anti-obesity agent . It is also related to or classified as benzenes , naphthalenes , olefinic compound , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCN(C[C@@H]1[C@@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C</smiles> <smiles>CCN(C[C@@H]1[C@@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C</smiles> is N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(OC(C1(CC=2C=CC=CC2)CN(C=3C=CC=CC3)CC=4N=NN(CCC5=CC=6C=CC=CC6N5)C14)=O)C</smiles> <smiles>C(OC(C1(CC=2C=CC=CC2)CN(C=3C=CC=CC3)CC=4N=NN(CCC5=CC=6C=CC=CC6N5)C14)=O)C</smiles> is Ethyl 7-benzyl-1-[2-(1H-indol-2-yl)ethyl]-5-phenyl-4,6-dihydrotriazolo[4,5-c]pyridine-7-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as triazolopyridine .


The molecule <smiles>OC[C@H](NC1=NC=2N(C=NC2C(=N1)NC3=CC(C4=NC=CC=C4)=CC=C3)C(C)C)CC</smiles> <smiles>OC[C@H](NC1=NC=2N(C=NC2C(=N1)NC3=CC(C4=NC=CC=C4)=CC=C3)C(C)C)CC</smiles> is A member of the class of 2,6-diaminopurines that is 2,6-diamiopurine which is substituted by an isopropyl group at position 9 and in which the amino groups at positions 2 and 6 are substituted by a 1-hydroxybutan-2-yl and 3-(pyridin-2-yl)phenyl groups, respectively (the R enantiomer). A cyclin dependent kinase inhibitor, widely used as its hydrochloride hydrate. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as primary alcohol  . It is also related to or classified as 2,6-diaminopurines , phenylpyridine , secondary amino compound .


The molecule <smiles>C1CC(C1)C(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CC(C1)C(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6S,7S,8S)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is 2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#10. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)NCC(=O)[O-])[125I].[Na+]</smiles> is an isotopically modified compound, an organic sodium salt and a sodium 2-iodohippurate. It has a role as a radiopharmaceutical. It derives from a N-benzoylglycine.


The molecule <smiles>C(CCC(=O)O)CC=O</smiles> is a medium-chain fatty acid comprising hexanoic acid carrying an oxo group at position 6. It is a 6-oxo monocarboxylic acid, a medium-chain fatty acid, a straight-chain fatty acid, an aldehydic acid and an omega-oxo fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 6-oxohexanoate.


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)Cl)Cl</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)Cl)Cl</smiles> is 4-chloro-N-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@@H](CC#N)C([O-])=O</smiles> <smiles>N[C@@H](CC#N)C([O-])=O</smiles> is the conjugate base of 3-cyano-L-alanine; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid anion  . It is also related to or classified as cyanoamino acid anion .


The molecule <smiles>O.OC[C@H](NC1=NC=2N(C=NC2C(=N1)NC3=CC(C4=NC=CC=C4)=CC=C3)C(C)C)CC.Cl</smiles> <smiles>O.OC[C@H](NC1=NC=2N(C=NC2C(=N1)NC3=CC(C4=NC=CC=C4)=CC=C3)C(C)C)CC.Cl</smiles> is A hydrochloride and hydrate of DRF053, an analogue (and more potent version) of roscovitine - it is 2 fold more potent against cyclin dependent kinase 5 (CDK5) and >150 times more potent against CDK1. Formula C23H27N7O.xHCl.yH2O. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as hydrate , hydrochloride .


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


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#10. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1CCN=C(C1)C(=O)[O-]</smiles> is a piperidinecarboxylate that is the conjugate base of 1-piperideine-2-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 1-piperideine-2-carboxylic acid.


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)[O-])O)[C@@H](C=O)O)O)O</smiles> is a carbohydrate acid anion obtained by deprotonation of the carboxy group of (7R)-6-deoxy-D-manno-oct-7-ulosuronic acid; major species at pH 7.3. It is a monocarboxylic acid anion and a carbohydrate acid anion. It is a conjugate base of a (7R)-6-deoxy-D-manno-oct-7-ulosuronic acid.


The molecule <smiles>C=12NC(NC(C1N(C=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)=CC(=C(C3)C)C)OO)=O)=O</smiles> <smiles>C=12NC(NC(C1N(C=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)=CC(=C(C3)C)C)OO)=O)=O</smiles> is FMN-N(5)-peroxide(2-). Its functional parent is FMN . It is also related to or classified as organophosphate oxoanion .


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


The molecule <smiles>OC(=O)\C=C\C1=CC=CC(=C1)[Sb](O)(O)=O</smiles> <smiles>OC(=O)\C=C\C1=CC=CC(=C1)[Sb](O)(O)=O</smiles> is A member of the class of cinnamic acids that is trans-cinnamic acid substituted by a dihydroxy(oxo)-lambda(5)-stibanyl group at position 3 of the phenyl ring. It has the role of anti-HIV-1 agent . It is also related to or classified as cinnamic acids , antimony oxoacid .


The molecule <smiles>C1(=CC=C(C(=C1Cl)CC([O-])=O)Cl)Cl.[Na+]</smiles> <smiles>C1(=CC=C(C(=C1Cl)CC([O-])=O)Cl)Cl.[Na+]</smiles> is an organic sodium salt comprising equimolar amounts of chlorfenac(1-) anions and sodium cations. An obsolete herbicide. It has the role of herbicide . It has the role of synthetic auxin . It has the role of agrochemical . It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[[4-(2-pyridinyl)phenyl]methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12</smiles> is an N-acylsphingosine that is sphingosine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group. It has the role of fluorescent probe . It is also related to or classified as N-acylsphingosine  .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#1. It is also related to or classified as organic molecular entity .


The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O)OP(=O)(O)O</smiles> is a ketoaldonic acid phosphate. It is a conjugate base of a 6-phospho-2-dehydro-D-gluconic acid. It is a conjugate acid of a 6-phospho-2-dehydro-D-gluconate(3-).


The molecule <smiles>CCCCCCCC[C@@H]1[C@@H](O1)CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is an lysophosphatidylcholine derived from epoxidation across the double bond of 1-O-oleoyl-sn-glycero-3-phosphocholine. It is a lysophosphatidylcholine 18:0 and a 1-O-acyl-sn-glycero-3-phosphocholine.


The molecule <smiles>O=C1C2=C(O)C=CC=C2[C@@]3(O)COC(=CC3=C1)C(=O)NC4=C(O)CCC4=O</smiles> <smiles>O=C1C2=C(O)C=CC=C2[C@@]3(O)COC(=CC3=C1)C(=O)NC4=C(O)CCC4=O</smiles> is (-)-Oryzanaphthopyran C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C1NCC(=O)N[C@]1(O)CC2=CC=C(OCC=C(C)C)C=C2</smiles> <smiles>O=C1NCC(=O)N[C@]1(O)CC2=CC=C(OCC=C(C)C)C=C2</smiles> is Hypocreasin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)OC(=O)C)(C=4[C@@](CC3)([C@@](CC4)(C(CO)C[C@H]([C@H]5C(C)(C)O5)O)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]</smiles> <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)OC(=O)C)(C=4[C@@](CC3)([C@@](CC4)(C(CO)C[C@H]([C@H]5C(C)(C)O5)O)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]</smiles> is (1R,2R,3S,8R,10R,11R,15S,16S)-3-(acetyloxy)-15-[(4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1,4-dihydroxybutan-2-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0(2,8).0(12,16)]octadec-12-en-10-yl acetate. 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 organic heteropentacyclic compound .


The molecule <smiles>O1C(CCC2=C1C=C(O)C=C2OC)C3=CC=CC=C3</smiles> <smiles>O1C(CCC2=C1C=C(O)C=C2OC)C3=CC=CC=C3</smiles> is 7-Hydroxy-5-methoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1(=CC=C(C(=C1Cl)CC([O-])=O)Cl)Cl.[NH4+]</smiles> <smiles>C1(=CC=C(C(=C1Cl)CC([O-])=O)Cl)Cl.[NH4+]</smiles> is an ammonium salt comprising equimolar amounts of chlorfenac(1-) anions and ammonium cations. An obsolete herbicide. It has the role of herbicide . It has the role of synthetic auxin . It has the role of agrochemical . It is also related to or classified as ammonium salt .


The molecule <smiles>C[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34</smiles> <smiles>C[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34</smiles> is conjugate base of bhas#9-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1CCC[C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C4=C(O3)C=CC=C4OC)Cl)O</smiles> is a member of the class xanthones that is 9H-xanthen-9-one substituted by a chloro group at position 4, hydroxy groups at positions 1 and 3, a methoxy group at position 8 and a (2R,6R)-6-methyltetrahydropyran-2-yl group at position 2. It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity. It has a role as a metabolite and an antiprotozoal drug. It is a member of xanthones, a member of phenols, an organochlorine compound and a member of pyrans.


The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C</smiles> is a tetracyclic triterpenoid that is dammarane which has a double bond between positions 24 and 25, and is substituted by hydroxy groups at the 3beta- and 20- positions. It has a role as a metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a tertiary alcohol. It derives from a hydride of a dammarane.


The molecule <smiles>CCN1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>CCN1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7S,8S)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)\C=C\C#N</smiles> <smiles>CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)\C=C\C#N</smiles> is A sulfone that is benzene substituted by [(E)-2-cyanoethenyl]sulfonyl and tert-butyl groups at position 1 and 4, respectively. It is an irreversible inhibitor of IkappaB-alpha phosphorylation in cells (IC50 = 10 muM) and prevents the activation of NF-kappaB. It has the role of autophagy inducer . It has the role of ferroptosis inducer . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of NF-kappaB inhibitor . It has the role of EC 2.7.11.10 (IkappaB kinase) inhibitor . It is also related to or classified as nitrile  .  It is also related to or classified as sulfone  . It is also related to or classified as benzenes .


The molecule <smiles>C1(=CC=C(C(=C1Cl)CC(O)=O)Cl)Cl</smiles> <smiles>C1(=CC=C(C(=C1Cl)CC(O)=O)Cl)Cl</smiles> is A member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group has been substituted by chlorines at positions 2, 3, and 6. An obsolete herbicide that was used as its sodium and ammonium salts. It has the role of herbicide . It has the role of synthetic auxin . It has the role of agrochemical . It is a conjugate acid of chlorfenac(1-) .  It is also related to or classified as trichlorobenzene  . It is also related to or classified as phenylacetic acids .


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


The molecule <smiles>C[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34</smiles> <smiles>C[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34</smiles> is coA ester of bhas#9. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)O</smiles> is the monoprotonated form of quinine, the predominant species at pH7.3. It has a role as an antimalarial and a muscle relaxant. It is a cinchona alkaloid and an organic cation. It is a conjugate acid of a quinine. It derives from a hydride of an (8S)-cinchonan.


The molecule <smiles>ClC=1C=C(C(=O)NCC(O)=O)C=CC1</smiles> <smiles>ClC=1C=C(C(=O)NCC(O)=O)C=CC1</smiles> is m-Chloro-hippuric acid. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .


The molecule <smiles>CC(=O)C12N\C(=C/C3=[NH+]C(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O</smiles> <smiles>CC(=O)C12N\C(=C/C3=[NH+]C(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O</smiles> is A precorrin carboxylic acid anion that is a heptaanionic form of precorrin-5. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of precorrin-5(8-) . It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>C1(=CC=C(C(=C1Cl)CC([O-])=O)Cl)Cl</smiles> <smiles>C1(=CC=C(C(=C1Cl)CC([O-])=O)Cl)Cl</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of chlorfenac. It has the role of herbicide . It has the role of synthetic auxin . It is also related to or classified as monocarboxylic acid anion  .


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


The molecule <smiles>C[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)[C@@H](O)CC([O-])=O</smiles> <smiles>C[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)[C@@H](O)CC([O-])=O</smiles> is conjugate base of bhas#9. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)C/C=C/C=C/C(=O)NC1=C[C@]([C@H]2[C@@H](C1=O)O2)(/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O</smiles> is a polyene antibiotic isolated from the fermentation broth of Streptomyces sp.E-1625 that exhibits inhibitory activity towards the recombinant human interleukin-1beta converting enzyme (ICE). It also shows weak antibacterial activity against strains like Enterococcus faecium, Staphylococcus aureus and Bacillus subtilis. It has a role as a metabolite, an anti-inflammatory agent and an antibacterial agent. It is a tertiary alcohol, an epoxide, a cyclic ketone, an enol, a polyene antibiotic, an enamide and a secondary carboxamide.


The molecule <smiles>CNC(=O)NC</smiles> is a member of the class of ureas that is urea substituted by methyl groups at positions 1 and 3.


The molecule <smiles>C=1(C=2C(=CC(=CC2)C(C)(C)C)C=CC1C(C)(C)C)S([O-])(=O)=O.[Na+]</smiles> <smiles>C=1(C=2C(=CC(=CC2)C(C)(C)C)C=CC1C(C)(C)C)S([O-])(=O)=O.[Na+]</smiles> is the sodium salt of dibunic acid. It is used as a cough suppressant. It has the role of antitussive . It is also related to or classified as organic sodium salt , organosulfonate salt .


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</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</smiles> is N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. 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(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@H]4O[C@H]4C[C@@]21OC3=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@H]4O[C@H]4C[C@@]21OC3=O</smiles> is A C19-gibberellin, initially identified in Phaseolus coccineus and differing from gibberellin A1 by the conversion of the OH at C-2 (gibbane numbering) into an epoxide across C-2 and C-3.  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


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)CC4CCCCC4</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)CC4CCCCC4</smiles> is N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1(C[C@@]2([C@]3(N(CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])CC)C(=O)OC</smiles> <smiles>C=1(C[C@@]2([C@]3(N(CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])CC)C(=O)OC</smiles> is an aspidosperma alkaloid that is the methyl ester of 2,3-didehydroaspidospermidine-3-carboxylic acid. It is also related to or classified as Aspidosperma alkaloid .


The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an alpha-D-Galp-(1->3)-D-Manp in which the mannopyranose moiety has beta- configuration at the anomeric centre. It has the role of epitope . It is also related to or classified as alpha-D-Galp-(1->3)-D-Manp  .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC[C@@H](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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCC[C@@H](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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#38-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1CCC(=O)[C@H](C(=O)OC[C@]23[C@@H]([C@@H]([C@@H]4[C@H]([C@]25[C@@]([C@H]([C@@H]([C@@H]3OC(=O)C)OC(=O)C)OC(=O)[C@H]([C@H](C6=C(C=CC=N6)C(=O)OC[C@@]4(O5)C)C)C)(C)O)OC(=O)C)OC1=O)OC(=O)C)CC(=O)OC</smiles> is a sesquiterpene alkaloid with anti-HIV activity isolated from Tripterygium hypoglaucum. It has a role as an anti-HIV agent and a plant metabolite. It is a terpene lactone, a sesquiterpene alkaloid, a macrocyclic lactone, an acetate ester, a member of pyridines and a methyl ester.


The molecule <smiles>COC(=O)[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O</smiles> is a carbohydrate acid ester resulting from the formal condensation of the carboxy group of D-glucuronic acid with methanol. It is a methyl ester and a carbohydrate acid ester.


The molecule <smiles>Cc1c(Cl)cccc1Nc1ccccc1C(O)=O</smiles> <smiles>Cc1c(Cl)cccc1Nc1ccccc1C(O)=O</smiles> is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 3-chloro-2-methylphenyl group. Tolfenamic acid is used specifically for relieving the pain of migraine. It also shows anticancer activity. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of EC 2.7.1.33 (pantothenate kinase) inhibitor . Its functional parent is anthranilic acid .  It is also related to or classified as organochlorine compound  . It is also related to or classified as aminobenzoic acid , secondary amino compound .


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


The molecule <smiles>[H]C(=O)NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2)co1</smiles> <smiles>[H]C(=O)NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2)co1</smiles> is N-formylmethanofuran. Its functional parent is methanofuran . It is a conjugate acid of N-formylmethanofuran(5-) . It is also related to or classified as pentacarboxylic acid .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC[C@@H](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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCC[C@@H](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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#38. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCC1=C2C(=CC=C1)C3=C(N2)[C@](OCC3)(CC)CC(=O)O</smiles> is the S-enantiomer of etodolac. It is a preferential inhibitor of cyclo-oxygenase 2 and a non-steroidal anti-inflammatory, whereas the enantiomer, (R)-etodolac, is inactive. The racemate is commonly used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. It has a role as a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is an enantiomer of a (R)-etodolac.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that consists of isorhamnetin substituted by a alpha-L-(6''''-p-coumaroyl-beta-D-glucopyranosyl)-(1->2)-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite. It is a glycosyloxyflavone, a cinnamate ester, a disaccharide derivative, a trihydroxyflavone and a monomethoxyflavone. It derives from an isorhamnetin and a trans-4-coumaric acid.


The molecule <smiles>Nc1ccc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3ccc(=[NH2+])cc3oc2c1</smiles> <smiles>Nc1ccc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3ccc(=[NH2+])cc3oc2c1</smiles> is the 5-isomer of rhodamine green. It has the role of fluorochrome . It is also related to or classified as rhodamine green .


The molecule <smiles>CC(C)(C)c1ccc(C[NH+]2CC[NH+](CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1</smiles> <smiles>CC(C)(C)c1ccc(C[NH+]2CC[NH+](CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1</smiles> is an ammonium ion that results from the protonation of both of the nitrogens of buclizine. It is a conjugate acid of buclizine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)OC(=O)C)(C=4[C@@](CC3)([C@@](CC4)(C(CO)CC=O)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]</smiles> <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)OC(=O)C)(C=4[C@@](CC3)([C@@](CC4)(C(CO)CC=O)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]</smiles> is (1R,2R,3S,8R,10R,11R,15S,16S)-3-(acetyloxy)-15-(1-hydroxy-4-oxobutan-2-yl)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0(2,8).0(12,16)]octadec-12-en-10-yl acetate.  It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NCCC(CCCCC(N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]2O[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(C)=O)O[C@@]7(C[C@@H]([C@H]([C@@](O7)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)[C@@H]([C@H]2O)O)CO)=O)=O)[C@@H]([C@H]1O)O)CO)[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)NC(C)=O)O[C@@]%11(C[C@@H]([C@H]([C@@](O%11)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O</smiles> <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NCCC(CCCCC(N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]2O[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(C)=O)O[C@@]7(C[C@@H]([C@H]([C@@](O7)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)[C@@H]([C@H]2O)O)CO)=O)=O)[C@@H]([C@H]1O)O)CO)[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)NC(C)=O)O[C@@]%11(C[C@@H]([C@H]([C@@](O%11)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O</smiles> is A ganglioside derivative derived from a GM1 skeleton linked to a GD1a skeleton through their respective amino nitrogen atoms by an adipoyl (hexanedioyl) group. Its functional parent is alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer . Its functional parent is ganglioside GM1 . It is also related to or classified as ganglioside derivative .


The molecule <smiles>C1=CC=C(C=C1)OC2=C(C(=C(C=C2)[N+](=O)[O-])N)Cl</smiles> is a primary amino compound that is aniline in which the phenyl group has been substituted at positions 2, 3, and 6 by chlorine, phenoxy, and nitro groups, respectively. A protoporphyrinogen oxidase (PPO) inhibitor, it is used as a herbicide against a broad range of weeds in a wide range of crops. It has a role as a herbicide, an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a carotenoid biosynthesis inhibitor. It is a member of monochlorobenzenes, an aromatic ether, a C-nitro compound, a substituted aniline and a primary amino compound.


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCNc1ccc([NH+](O)[O-])c2nonc12</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCNc1ccc([NH+](O)[O-])c2nonc12</smiles> is A phosphosphingolipid that is sphingosylphosphocholine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group. It has the role of fluorescent probe . It is also related to or classified as phosphosphingolipid .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#38. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 2,3-diacyl-sn-glycerol where oleoyl and arachidonoyl form the 2- and 3-acyl groups respectively. It is a 1-arachidonoyl-2-oleoylglycerol and a 2,3-diacyl-sn-glycerol. It is an enantiomer of a 1-arachidonoyl-2-oleoyl-sn-glycerol.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[NH3+])NC(=O)CCCCC)O</smiles> is an N-acylsphingosine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexanoyl. It is a tautomer of a N-hexanoylsphingosine-1-phosphoethanolamine.


The molecule <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CCC/C=C\C/C=C\CCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CCC/C=C\C/C=C\CCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> is Muraminomicin D. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is trianion of UDP-N-acetylmuramoyl-L-alanine arising from deprotonation of diphosphate and alanine carboxy groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NCCC(CCCCC(N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]2O[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(C)=O)O[C@@]7(C[C@@H]([C@H]([C@@](O7)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)[C@@H]([C@H]2O)O)CO)=O)=O)[C@@H]([C@H]1O)O)CO)[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@]%11(O[C@]([C@@H]([C@H](C%11)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(C)=O)O[C@@]%12(C[C@@H]([C@H]([C@@](O%12)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O</smiles> <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NCCC(CCCCC(N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]2O[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(C)=O)O[C@@]7(C[C@@H]([C@H]([C@@](O7)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)[C@@H]([C@H]2O)O)CO)=O)=O)[C@@H]([C@H]1O)O)CO)[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@]%11(O[C@]([C@@H]([C@H](C%11)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(C)=O)O[C@@]%12(C[C@@H]([C@H]([C@@](O%12)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O</smiles> is A ganglioside derivative derived from two GD1a skeletons linked through their amino nitrogen atoms by an adipoyl (hexanedioyl) group. Its functional parent is alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer . It is also related to or classified as ganglioside derivative .


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


The molecule <smiles>CCCC[C@@H](C)\C=C(/C)\C=C(/C)C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O</smiles> <smiles>CCCC[C@@H](C)\C=C(/C)\C=C(/C)C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O</smiles> is A polyketide with formula C31H38N2O7 initially isolated from Streptomyces parvulus as a result of a random screening program for farnesyl transferase (FTase) inhibitors. It is a natural product that exhibits anticancer and antibiotic properties. It has the role of antiatherosclerotic agent . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It has the role of EC 1.8.1.9 (thioredoxin reductase) inhibitor . It has the role of apoptosis inducer . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as secondary carboxamide  . It is also related to or classified as polyketide  . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as epoxide  . It is also related to or classified as enamide  . It is also related to or classified as organic heterobicyclic compound .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC[C@@H](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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCC[C@@H](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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#36-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O)O</smiles> is an anthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 4 and 5, a carboxymethyl group at position 2 and a 3-oxopentanoyl group at position 3. It is a polyphenol, an oxo monocarboxylic acid and a dihydroxyanthraquinone. It is a conjugate acid of an aklanonate.


The molecule <smiles>CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO.[Cl-].[Cl-]</smiles> is the dihydrchloride salt of ethambutol. A bacteriostatic antimycobacterial drug, it is effective against Mycobacterium tuberculosis and some other mycobacteria. It is used in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol dihydrochloride is used alone. It has a role as an antitubercular agent. It contains an ethambutol.


The molecule <smiles>C[C@@H](O)C(=O)O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O</smiles> <smiles>C[C@@H](O)C(=O)O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O</smiles> is A carboxylic acid having D-lactic acid as the carboxylic acid component and a 3-hydroxycyclohexa-1,4-diene as the alcohol component. Its functional parent is (R)-lactic acid .  It is also related to or classified as lactate ester  . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)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-[(3R,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>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1(C[C@@H](C(=O)[O-])[NH3+])C=C(C(OC2=CC(I)=C(OS([O-])(=O)=O)C=C2)=C(C1)I)I</smiles> <smiles>C=1(C[C@@H](C(=O)[O-])[NH3+])C=C(C(OC2=CC(I)=C(OS([O-])(=O)=O)C=C2)=C(C1)I)I</smiles> is 3,3',5-triiodo-L-thyronine sulfate(1-). Its functional parent is 3,3',5-triiodo-L-thyronine zwitterion . It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>O=C1CCN1</smiles> <smiles>O=C1CCN1</smiles> is an unsubstituted beta-lactam compound.  It is also related to or classified as beta-lactam  . It is also related to or classified as beta-lactam antibiotic allergen .


The molecule <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NCCC(CCCCC(N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]2O[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(C)=O)O[C@@]6(C[C@@H]([C@H]([C@@](O6)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)[C@@H]([C@H]2O)O)CO)=O)=O)[C@@H]([C@H]1O)O)CO)[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)NC(C)=O)O[C@@]%10(C[C@@H]([C@H]([C@@](O%10)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O</smiles> <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NCCC(CCCCC(N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]2O[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(C)=O)O[C@@]6(C[C@@H]([C@H]([C@@](O6)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)[C@@H]([C@H]2O)O)CO)=O)=O)[C@@H]([C@H]1O)O)CO)[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)NC(C)=O)O[C@@]%10(C[C@@H]([C@H]([C@@](O%10)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O</smiles> is A ganglioside derivative derived from two GM1 skeletons linked through their amino nitrogen atoms by an adipoyl (hexanedioyl) group. Its functional parent is ganglioside GM1 . It is also related to or classified as ganglioside derivative .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](NC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](NC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is A linear tetrasaccharide derivative consisting of beta-D-glucose, N-acetyl-alpha-D-fucosamine, N-acetyl-alpha-L-quinovosamine and N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->3) and (1->3). It forms an important epitope of the Proteus vulgaris O-specific polysaccharide. It has the role of epitope . It is also related to or classified as tetrasaccharide derivative .