The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H](O[C@H]4[C@@H](O)[C@H](O[C@H](O)[C@@H]4NC(=O)C)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO)O[C@@H]([C@@H]2O)CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H](O[C@H]4[C@@H](O)[C@H](O[C@H](O)[C@@H]4NC(=O)C)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO)O[C@@H]([C@@H]2O)CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-Acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl</smiles> is a member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 4-chlorobenzyl group. It is an ether, a member of imidazoles, a dichlorobenzene and a member of monochlorobenzenes.


The molecule <smiles>C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O</smiles> is a gallate ester resulting from the formal condensation of gallic acid with the (5R)-hydroxy group of (-)-quinic acid (i.e. the hydroxy group on the same side of the cyclohexane ring as the carboxy group). It is a gallate ester, a monocarboxylic acid and a tertiary alcohol. It derives from a gallic acid and a (-)-quinic acid.


The molecule <smiles>C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-]</smiles> <smiles>C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-]</smiles> is an organic anion that is the conjugate base of (S)-warfarin, obtained by deprotonation of the hydroxy group. It is also related to or classified as organic anion .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C([C@@H](C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5</smiles> is a 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate that has (S)-configuration. It is a blocker of L- and T-type Ca(2+) channels. It has a role as a calcium channel blocker. It is an enantiomer of a (R)-efonidipine.


The molecule <smiles>C=12C(=C(C(=CC1C(=CC(O2)=O)C)F)O)F</smiles> <smiles>C=12C(=C(C(=CC1C(=CC(O2)=O)C)F)O)F</smiles> is 6,8-difluoro-7-hydroxy-4-methylcoumarin. It has the role of fluorochrome . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>[H+].[H+].NCCS.OC(C(O)C([O-])=O)C([O-])=O</smiles> <smiles>[H+].[H+].NCCS.OC(C(O)C([O-])=O)C([O-])=O</smiles> is cysteamine bitartrate. It is also related to or classified as thiol  . It is also related to or classified as tartrate salt .


The molecule <smiles>CNC1=CC2=C(C=C1)C=C3C=CC(=NC)C=C3O2.Cl</smiles> is a hydrochloride obtained by combining the free base of acridine red 3B with one molar equivalent of hydrogen chloride. Used for staining RNA in conjunction with malachite green. It has a role as a histological dye. It contains an acridine red 3B(1+).


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCC</smiles> is A 1-acyl-2-dodecanoyl-sn-glycerol-3-phosphate in which the 1-acyl group is also dodecanoyl (lauroyl). It is a conjugate acid of 1,2-dilauroyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate  . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>C1=C[C@@H]([C@H](C(=C1)C(=O)[O-])[NH3+])O</smiles> is a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is an enantiomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion. It is a tautomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid.


The molecule <smiles>CCCCCCCCC1=CC=C(C=C1)C(=O)N2CCC(CC2)O</smiles> is a tertiary carboxamide resulting from the formal condensation between of the carboxy group of p-octylbenzoic acid with the amino group of 4-hydroxypiperidine. It has a role as an EC 2.7.1.91 (sphingosine kinase) inhibitor. It is a N-acylpiperidine, a tertiary carboxamide and a secondary alcohol.


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C1=CC(CCC(=O)C)=CC(OC)=C1O)C</smiles> <smiles>O(C1=CC(CCC(=O)C)=CC(OC)=C1O)C</smiles> is 4-(4-hydroxy-3,5-dimethoxyphenyl)butan-2-one. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>Cc1ncc(C([O-])=O)c(CO)c1O</smiles> <smiles>Cc1ncc(C([O-])=O)c(CO)c1O</smiles> is A pyridoxate that is the conjugate base of 5-pyridoxic acid, obtained by deprotonation of the carboxy group. Its functional parent is nicotinate . It is also related to or classified as pyridoxate .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4F</smiles> is N-[(5R,6R,9R)-8-[(2-fluorophenyl)methyl]-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-methoxybenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(=O)C#N</smiles> is a member of the class of indoles that is 1H-indole which is substituted by a nitriloacetyl group at the 3 position. It has a role as an Arabidopsis thaliana metabolite. It is an alpha-ketonitrile and a member of indoles.


The molecule <smiles>C(CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)N</smiles> is a synthetic glycoside that consists of the branched hexasaccharide beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf having a 2-aminoethyl moiety at the reducing-end anomeric centre. It is a hexasaccharide derivative and a glycoside. It derives from a beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf.


The molecule <smiles>CC1C(CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)NC)Cl</smiles> is a benzamide obtained by formal condensation of the carboxy group of 5-chloro-2-methoxy-4-(methylamino)benzoic acid with the amino group of 1-benzyl-2-methylpyrrolidin-3-amine. It is a N-alkylpyrrolidine, a member of benzamides, a tertiary amino compound and a member of monochlorobenzenes.


The molecule <smiles>CSC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> <smiles>CSC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is S-methyl-5-thio-alpha-D-ribose 1-phosphate. It has the role of mouse metabolite . Its functional parent is D-ribose . It is a conjugate acid of S-methyl-5-thio-alpha-D-ribose 1-phosphate(2-) . It is also related to or classified as thioribose phosphate , ribose monophosphate .


The molecule <smiles>Cc1ccc(C([O-])=O)c(N)c1O</smiles> <smiles>Cc1ccc(C([O-])=O)c(N)c1O</smiles> is the conjugate base of 3-hydroxy-4-methylanthranilic acid. Its functional parent is anthranilate . It is also related to or classified as aminobenzoate , hydroxybenzoate .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O</smiles> is a branched amino pentasaccharide consisting of three alpha-L-rhamnose residues [linked sequentially (1->3) and (1->2); one at the reducing end] and two N-acetyl beta-D-glucosaminyl residues [one linked (1->3) to the reducing-end rhamnose and the other linked (1->3) to the non-reducing-end rhamnose].


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino heptasaccharide in which a tetrasaccharide backbone consisting of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and  beta-D-glucose residues linked sequentially (1->3), (1->3) and (1->4), the galactose residue at the non-reducing end of which carries via a (1->6) linkage a trisaccharide side-chain comprising N-acetyl-alpha-neuraminyl, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (2->6) and (1->4). It is also related to or classified as glucosamine oligosaccharide , neuraminic acids , amino heptasaccharide .


The molecule <smiles>CCC1=C(C(=NC1=O)/C=C\\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\\4/C(=C\\C)/[C@H](C(=O)N4)C)C)CCC(=O)[O-])/N2)CCC(=O)[O-])C)C</smiles> is dicarboxylate anion of (2R,3Z)-phycocyanobilin. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a (2R,3Z)-phycocyanobilin.


The molecule <smiles>CC1=C/C(=C(\\C2=CC=C(C=C2)N(C)C)/C3=CC=C(C=C3)[N+](C)(C)C)/C=CC1=[N+](C)C</smiles> is an iminium ion that forms the cationic portion of the histological dye 'iodine green'. It is an iminium ion and a quaternary ammonium ion.


The molecule <smiles>C1=CC=C(C=C1)CS(=O)(=O)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO</smiles> <smiles>C1=CC=C(C=C1)CS(=O)(=O)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C(OC)C1=CC(O)=C(C/C=C(/CCC=C(C)C)\C)C=C1</smiles> <smiles>O=C(OC)C1=CC(O)=C(C/C=C(/CCC=C(C)C)\C)C=C1</smiles> is Nocarasin B. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)O)O</smiles> is a UDP-amino sugar having alpha-D-kanosamine as the amino sugar component. It derives from an alpha-D-kanosamine. It is a conjugate acid of an UDP-alpha-D-kanosamine(1-).


The molecule <smiles>C1[C@H]([NH+]=C(S1)N)C(=O)[O-]</smiles> is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion that has R-configuration. The major species at pH 7.3. It is an enantiomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion. It is a tautomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid.


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCC</smiles> is A 1-acyl-2-dodecanoyl-sn-glycerol-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dilauroyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>O[C@@H]1C=CC=C([C@@H]1C([O-])=O)C(=O)CCC([O-])=O</smiles> <smiles>O[C@@H]1C=CC=C([C@@H]1C([O-])=O)C(=O)CCC([O-])=O</smiles> is dicarboxylate anion of (1S,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1CN[C@@H](C[NH2+]1)C(=O)N</smiles> is conjugate acid of (S)-piperazine-2-carboxamide arising from selective protonation at the 4-position. It is a conjugate acid of a (S)-piperazine-2-carboxamide.


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)[O-])OO</smiles> is conjugate base of 12(S)-HPETE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 12(S)-HPETE.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H](C(=O)[C@@H]([C@H](O2)CO)O)O)O)O)O)O</smiles> is a keto-disaccharide consisting of alpha,alpha-trehalose with the keto group at the 3-position. It is a keto-disaccharide and a glycosyl glycoside.


The molecule <smiles>C([C@@H]([C@@H](CS(=O)(=O)[O-])O)O)C(=O)C(=O)[O-]</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy and sulfo groups of 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconnic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconic acid.


The molecule <smiles>CN1C=NC=C1[C@@](C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N</smiles> is a quinolone that is 1-methylquinolin-2-one which carries a 3-chlorophenyl and an amino(4-chlorophenyl)(1-methyl-imidazol-5-yl)methyl groups at the 4 and 6 positions, respectively (the R-isomer). It has a role as an antineoplastic agent, an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and an apoptosis inducer. It is a quinolone, a member of monochlorobenzenes, a member of imidazoles and a primary amino compound.


The molecule <smiles>CC(CO)C(O)=O</smiles> <smiles>CC(CO)C(O)=O</smiles> is A 4-carbon, branched hydroxy fatty acid and intermediate in the metabolism of valine. Its functional parent is propionic acid . It is a conjugate acid of 3-hydroxyisobutyrate . It is also related to or classified as 3-hydroxy monocarboxylic acid .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC1=C(O)C=C(\C=C\C2=CC([O-])=CC(=O)O2)C=C1</smiles> <smiles>OC1=C(O)C=C(\C=C\C2=CC([O-])=CC(=O)O2)C=C1</smiles> is an organic anion that is the conjugate base of hispidin resulting from the deprotonation of the 4-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>CNCCCC(=O)c1ccc(O)nc1O</smiles> <smiles>CNCCCC(=O)c1ccc(O)nc1O</smiles> is A dihydroxypyridine that is pseudooxynicotine in which the hydrogens at positions 2 and 6 on the pyridine ring are substituted by hydroxy groups. Its functional parent is pseudooxynicotine . It is also related to or classified as dihydroxypyridine , secondary amino compound , aromatic ketone .


The molecule <smiles>Oc1cc2CC3(O)COc4c(O)c(O)ccc4C3c2cc1O</smiles> <smiles>Oc1cc2CC3(O)COc4c(O)c(O)ccc4C3c2cc1O</smiles> is an organic heterotetracyclic compound 7,11b-dihydroindeno[2,1-c]chromene carrying five hydroxy substituents at positions 3, 4, 6a, 9 and 10. The most important and most used dye in histology, histochemistry, histopathology and in cytology. It has the role of plant metabolite . It has the role of histological dye .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as polyphenol , oxacycle , organic heterotetracyclic compound .


The molecule <smiles>[H]C(C([H])=C(O)C(O)=O)=C(C)C(=O)CC[C@]1([H])C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> <smiles>[H]C(C([H])=C(O)C(O)=O)=C(C)C(=O)CC[C@]1([H])C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> is A seco-androstane that is hexahydro-1H-indene-1,5(4H)-dione which is substituted at the 7a position by a methyl group and at the 4 position by a 1-carboxy-1-hydroxy-4-methyl-5-oxohepta-1,3-dien-7-yl group (the S,S,S-diastereoisomer). It is a conjugate acid of 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate .  It is also related to or classified as enol  .   It is also related to or classified as 2-hydroxy carboxylic acid  . It is also related to or classified as seco-androstane , hydroxy monocarboxylic acid , 6-oxo monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7. Isolated from Garcinia mangostana and Maclura pomifera, it exhibits inhibitory activity against protein kinase C. It has a role as an antineoplastic agent, an EC 2.7.11.13 (protein kinase C) inhibitor and a plant metabolite. It is a member of xanthones and a polyphenol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>C1=CC(=C2C(=C1)N=C3C(=N2)C=CC=C3C(=O)O)C(=O)O</smiles> is a member of the class of phenazines carrying carboxy substituents at positions 1 and 6. A natural product found in Streptomyces species. It has a role as a bacterial metabolite. It is a member of phenazines and a dicarboxylic acid. It is a conjugate acid of a phenazine-1,6-dicarboxylate.


The molecule <smiles>CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> <smiles>CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> is S-methyl-5-thio-D-ribulose 1-phosphate. Its functional parent is D-ribulose . It is a conjugate acid of S-methyl-5-thio-D-ribulose 1-phosphate(2-) . It is also related to or classified as deoxyribulose phosphate .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(4S,7S,8R)-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1C(=C2C(C3=C(C=C(O)C(C([O-])=O)=C3C)C(C2=C(O)C1O)=O)=O)O</smiles> <smiles>C=1C(=C2C(C3=C(C=C(O)C(C([O-])=O)=C3C)C(C2=C(O)C1O)=O)=O)O</smiles> is A monocarboxylic acid that is the conjugate base of kermesic acid, obtained from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


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


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O</smiles> is a linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@]7(C[C@H]([C@H]([C@H](O7)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A where the free primary hydroxy group of lipid A has a branched hexasaccharide attached. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a glucosyl-(heptosyl)2-4-phosphonatoheptosyl-(KDO)2-lipid A(8-).


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A tetrasaccharide consisting of sucrose having an alpha-D-galactosyl-(1->6)-alpha-D-galactosyl moiety attached at the 6-position of the glucose. It has the role of mouse metabolite . It has the role of plant metabolite . Its functional parent is raffinose . Its functional parent is sucrose . It is also related to or classified as tetrasaccharide  . It is also related to or classified as raffinose family oligosaccharide .


The molecule <smiles>C(CN(C(C)C)N(N=O)O)CN</smiles> <smiles>C(CN(C(C)C)N(N=O)O)CN</smiles> is A nitroso compound that is triazane in which the nitrogen at position 1 is substituted by an isopropyl group and a 3-aminopropyl group, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It is a nitric oxide donor. It has the role of nitric oxide donor . It is also related to or classified as nitroso compound , primary amino compound , tertiary amino compound .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)[NH3+]</smiles> is the D-enantiomer of tryptophanium. It has a role as a bacterial metabolite. It is a conjugate acid of a D-tryptophan. It is an enantiomer of a L-tryptophanium.


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)O)C)C</smiles> is a pentacyclic triterpenod that is 9beta,19-cyclolanost-24-ene which is substituted by hydroxy groups at the 3beta and 28 positions. It is a pentacyclic triterpenoid, a member of phytosterols and a 3beta-hydroxy-4alpha-hydroxymethyl-4beta-methylsteroid. It derives from a hydride of a lanostane.


The molecule <smiles>COC1=CC=CC=C1OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of guaiacol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a guaiacol sulfate.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>C1COCCN1C(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> <smiles>C1COCCN1C(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> is 3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(2-methoxyphenyl)-3-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]</smiles> is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted at positions 2 and 5 by 4-ethylphenyl and 3-nitrobenzamido groups respectively. It is a member of 1,3-benzoxazoles, a member of benzamides and a C-nitro compound.


The molecule <smiles>N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(O)=O</smiles> is S-(5-deoxy-D-ribos-5-yl)-L-homocysteine. Its functional parent is D-ribofuranose . It is also related to or classified as homocysteines .


The molecule <smiles>CSCC([O-])=O</smiles> <smiles>CSCC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (methylthio)acetic acid. Its functional parent is thioglycolate(1-) . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC(=C(C=C1N)C(=O)NCC(=O)O)O</smiles> is an N-acylglycine in which the acyl group is specified as 5-amino-2-hydroxybenzoyl. It has a role as a metabolite. It derives from a salicyluric acid.


The molecule <smiles>CCCCCCCCCCCCCC/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z)-icosenoic acid. It is a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (5Z)-icosenoyl-CoA(4-).


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)[O-])[NH3+])OP(=O)([O-])[O-]</smiles> is an optically active form of O(4)-phosphonatotyrosine(2-) having L-configuration. It is a conjugate base of an O(4)-phospho-L-tyrosine. It is an enantiomer of an O(4)-phosphonato-D-tyrosine(2-).


The molecule <smiles>C1=C2C(=CN=N1)N=C(N2)N</smiles> is a organonitrogen heterocyclic compound that is 1H-imidazo[4,5-d]pyridazine substituted by an amino group at position 2. A guanidine alkaloid isolated from Anchinoe paupertas, it exhibits cytotoxic activity against human and murine tumor cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of guanidines, an alkaloid and an organonitrogen heterocyclic compound.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N</smiles> is a dipeptide that is the N-(L-beta-aspartyl) derivative of L-isoleucine. It has a role as a human urinary metabolite. It derives from an aspartic acid and an isoleucine.


The molecule <smiles>S1C=2C(=O)NCC=CC=C[C@@H](OC)C[C@H](CC3=NC(C(N[C@H](C1)C(=O)O[C@@H](CC2)C)=O)=CO3)O</smiles> <smiles>S1C=2C(=O)NCC=CC=C[C@@H](OC)C[C@H](CC3=NC(C(N[C@H](C1)C(=O)O[C@@H](CC2)C)=O)=CO3)O</smiles> is Griseoviridin C. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCOCC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCOCC4</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO</smiles> <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO</smiles> is (2R,3R,4R)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=C(C(=C2C(=C1O)C(=O)C=CO2)C)O</smiles> is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8 respectively. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of resorcinols and a member of chromones. It derives from a chromone.


The molecule <smiles>C[S+](C)CC[C@H](N)C(O)=O</smiles> <smiles>C[S+](C)CC[C@H](N)C(O)=O</smiles> is A sulfonium compound that is the conjugate acid of S-methyl-L-methioninate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of S-methyl-L-methioninate . It is also related to or classified as sulfonium compound .


The molecule <smiles>CN(C)C1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)[NH3+].[Cl-]</smiles> is an organic chloride salt composed of 1-carbamoyl-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the H&E stain. It has a role as a histological dye and a fluorochrome. It contains a Gallamin blue(1+).


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C</smiles> is a cholestanoid consisting of a cholesterol core having an oxo group at the 3-position, a C=C bond at the 4,5-position and an alpha-hydroxy group at the 7-position. It has a role as a human metabolite and a mouse metabolite. It is a 7alpha-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid.


The molecule <smiles>[O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F</smiles> <smiles>[O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F</smiles> is A cyclohexanone that is cyclohexane-1,3-dione substituted at position 2 by a 2-nitro-4-(trifluoromethyl)benzoyl group. It is used in the treatment of hereditary tyrosinemia type 1. It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor .  It is also related to or classified as mesotrione  . It is also related to or classified as cyclohexanones , (trifluoromethyl)benzenes , C-nitro compound .


The molecule <smiles>CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O</smiles> is a substituted aniline that is 3-aminophenol in which the hydrogens of the amino group are replaced by 4-methylphenyl and 4,5-dihydro-1H-imidazol-2-ylmethyl groups respectively. An alpha-adrenergic antagonist, it is used for the treatment of hypertension. It has a role as an alpha-adrenergic antagonist and a vasodilator agent. It is a member of imidazoles, a member of phenols, a tertiary amino compound and a substituted aniline.


The molecule <smiles>CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)OC)OC)OCO4</smiles> is a heteropentacyclic isoquinoline alkaloid having a tertiary amino bridging group. It is an isoquinoline alkaloid, a tertiary amine and an organic heteropentacyclic compound.


The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A glycosylglucose consisting of an alpha-D-xylopyranose residue and a F-glucopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-D-xylose . Its functional parent is D-glucopyranose . It is also related to or classified as glycosylglucose .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino octasaccharide comprised of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine,beta-D-galactose and N-acetyl-beta-D-glucosamine residues, linked (1->4), (1->3), (1->4), (1->3) and (1->4), to the reducing-end and centrally positioned GlcNAc residues of which are also (1->3)-linked alpha-L-fucose residues. It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O)O</smiles> is an abietane diterpenoid that is ferruginol in which the hydrogen ortho to the phenolic hydroxy group has been replaced by a hydroxy group. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, a meroterpenoid and a member of catechols. It derives from a ferruginol.


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(=O)CCC(O)=O)C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(=O)CCC(O)=O)C(=O)NCC(O)=O)C(O)=O</smiles> is the S-succinoyl derivative of glutathione. It is a conjugate acid of S-(3-carboxylatopropanoyl)glutathionate(2-) . It is also related to or classified as S-acylglutathione  .


The molecule <smiles>C1COCCN1C(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> <smiles>C1COCCN1C(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> is 3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@@H]1C(=O)N(C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-12061. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[N+](C)(C)CCCC(O)[C@H](N)C(O)=O</smiles> <smiles>C[N+](C)(C)CCCC(O)[C@H](N)C(O)=O</smiles> is the 3-hydroxy derivative of N(6),N(6),N(6)-trimethyl-L-lysine. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as N(6),N(6),N(6)-trimethyl-L-lysine  . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O</smiles> is a member of the class of oxindoles that is 2-oxindole carrying a carboxymethyl substituent at position 3. It has a role as a plant metabolite. It is a monocarboxylic acid, a member of indole-3-acetic acids and a member of oxindoles. It is a tautomer of a 2-hydroxy-(indol-3-yl)acetic acid.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide comprising two N-acetyl-beta-D-galactosamine residues linked (1->6). It is also related to or classified as amino disaccharide , galactosamine oligosaccharide .


The molecule <smiles>C[S+](CCCN)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is the S-adenosyl derivative of methioninamine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a sulfonium compound and a member of adenosines. It derives from a 3-methylthiopropylamine. It is a conjugate base of a S-adenosylmethioninaminium.


The molecule <smiles>CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O</smiles> is the monophosphate ester obtained by condensation of phosphoric acid with the primary hydroxy group of pyridoxal. It has a role as a coenzyme, a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite, an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor and a cofactor. It is a vitamin B6 phosphate, a member of methylpyridines, a monohydroxypyridine and a pyridinecarbaldehyde. It derives from a pyridoxal. It is a conjugate acid of a pyridoxal 5'-phosphate(2-).


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3-methoxyphenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate; major species at pH 7.3. It is an anionic phospholipid and a 2,3-bis-O-phytanyl-sn-glycerol 1-phospholipid anion. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate base of a 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A tetrasaccharide that is alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-beta-D-galactopyranose in which the hydroxy group at position 2 of the galactopyranose moiety bearing the anomeric hydroxy group has been glycosylated by a molecule of alpha-L-fucopyranose. Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-Galp . It is also related to or classified as tetrasaccharide  .


The molecule <smiles>C[C@@H](CO)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 hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyisobutyric acid. It has a role as a human metabolite and a mouse metabolite. It is a hydroxy fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from an isobutyryl-CoA and a (S)-3-hydroxyisobutyric acid. It is a conjugate acid of a (S)-3-hydroxyisobutyryl-CoA(4-).


The molecule <smiles>C1CN[C@@H](CN1)C(=O)O</smiles> is a piperazine-2-carboxylic acid having (S)-configuration. It is a conjugate acid of a (S)-piperazine-2-carboxylate. It is an enantiomer of a (R)-piperazine-2-carboxylic acid. It is a tautomer of a (S)-piperazine-2-carboxylic acid zwitterion.


The molecule <smiles>[H]C(O)=O</smiles> <smiles>[H]C(O)=O</smiles> is the simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular injury in human subjects. It has the role of metabolite . It has the role of antibacterial agent . It has the role of solvent . It has the role of protic solvent . It has the role of astringent . It is a conjugate acid of formate . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=CC(=O)C(=CC3=O)NCCS(=O)(=O)O)CCC=C2C)C</smiles> is a sesquiterpenoid with a quinone and taurine functionality. It is isolated from the sponge Dysidea avara, and exhibits inhibitory activity against tyrosine kinase. It has a role as a metabolite and a tyrosine kinase inhibitor. It is an amino sulfonic acid, a sesquiterpenoid, a member of 1,4-benzoquinones and a member of octahydronaphthalenes. It derives from a taurine.


The molecule <smiles>[H+].C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N</smiles> is an organic cation resulting from the protonation of one of the nitrogens of ancitabine. It is a conjugate acid of an ancitabine.


The molecule <smiles>CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2</smiles> is the ester resulting from the formal condensation of 1-cyclohexylcyclohexanecarboxylic acid with 2-(diethylamino)ethanol. An anticholinergic, it is used as the hydrochloride to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has a role as a muscarinic antagonist, an antispasmodic drug and a parasympatholytic. It is a tertiary amine and a carboxylic ester. It derives from a 2-diethylaminoethanol and a 1,1'-bi(cyclohexyl)-1-carboxylic acid.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=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 (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA. It is a conjugate base of an (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA.


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


The molecule <smiles>C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)[O-])CC(=O)N)NC(=O)[C@@H](CC(C)C)[NH2+]C)O)Cl)CO)O)O)(C)[NH3+])O</smiles> is an organic cation that is the conjugate acid of vancomycin, obtained by deprotonation of the carboxy group and protonation of the two amino functions; major species at pH 7.3. It is a conjugate acid of a vancomycin.


The molecule <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N5CCOCC5</smiles> <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N5CCOCC5</smiles> is N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5CO)N6C=C(C(=O)NC6=O)C)N7C=C(C(=O)NC7=O)C)N8C=C(C(=O)NC8=O)C)O</smiles> is an oligonucleotide comprised of four thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue.


The molecule <smiles>C1CC2=CC(=C(C=C2CN(C1)C(=S)NCCC3=CC=C(C=C3)Cl)O)O</smiles> is a benzazepine that is 2,3,4,5-tetrahydro-1H-2-benzazepine which is substituted by hydroxy groups at positions 7 and 8 and on the nitrogen atom by a 2-(p-chlorophenyl)ethylaminothiocarbonyl group. A synthetic analogue of capsaicin, it was the first reported capsaicin receptor antagonist. It has a role as a capsaicin receptor antagonist. It is a member of catechols, a member of thioureas, a benzazepine and a member of monochlorobenzenes.


The molecule <smiles>C1=CC(=C(C=C1CC(C(=O)O)O)O)O</smiles> is a 2-hydroxy monocarboxylic acid and a member of catechols. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(3,4-dihydroxyphenyl)lactate.


The molecule <smiles>S1S[C@@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)C=C[C@@H]([C@@H]6C[C@]5(C4=O)SC)O)C[C@H]3C(C2)=O</smiles> <smiles>S1S[C@@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)C=C[C@@H]([C@@H]6C[C@]5(C4=O)SC)O)C[C@H]3C(C2)=O</smiles> is Amphiepicoccin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)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=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-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>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O</smiles> is an amino trisaccharide consisting of a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> is A sphingoid 1-phosphate that is the monophosphorylated derivative of  sphinganine. It has the role of mouse metabolite . Its functional parent is sphinganine . It is a conjugate acid of sphinganine 1-phosphate(1-) . It is also related to or classified as sphingoid 1-phosphate  .


The molecule <smiles>C[C@]12CCCCC[C@H]([C@@H]1N)CC3=C2C=C(C=C3)O</smiles> is (7S,8S)-7-Amino-8-methyl-5,6,7,8-tetrahydronaphthalen-2-ol in which the hydrogen at position 8 and one of the hydrogens at position 6 are substituted by each end of a tetramethylene bridge. A synthetic opioid analgesic, it has mixed opiod agonist and antagonist properties. Although it is used for pain management, it can produce opioid withdrawal syndrome in patients already dependent on other opioids, and its clinical application is limited by side effects such as dizziness. It has a role as an opioid analgesic. It is a member of phenols and a primary amino compound.


The molecule <smiles>[H]C(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>[H]C(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A retinal in which all four exocyclic double bonds have E- (trans-) geometry. It has the role of gap junctional intercellular communication inhibitor . It has the role of mouse metabolite . It has the role of human metabolite .  It is also related to or classified as retinal  . It is also related to or classified as vitamin A .


The molecule <smiles>CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 7-methyl-7,8-dihydroguanosine-5'-diphosphate. It is a conjugate base of a 7-methyl-7,8-dihydroguanosine-5'-diphosphate.


The molecule <smiles>C[C@H]1[C@@H]2CC[C@@]3([C@H](CCC(=C)[C@H]3[C@@H]2OC1=O)O)C</smiles> is a eudesmane sesquiterpenoid in which the eudesmane skeleton is substituted with an alpha-hydroxy group at C-1 (eudesmane numbering) and a methylidene group at C-4, and includes a lactone ring formed between C-12 and a beta-hydroxy group at C-6. It is isolated from Eunicea sp. and exhibits significant inhibitory effect upon the growth of the malarial parasite Plasmodium falciparum It has a role as a metabolite and an antimalarial. It is a eudesmane sesquiterpenoid, an organic heterotricyclic compound, a gamma-lactone and a secondary alcohol.


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C(O)=O</smiles> is apalcillin. It is a conjugate acid of apalcillin(1-) . It is also related to or classified as penicillin  . It is also related to or classified as 1,5-naphthyridine derivative .


The molecule <smiles>CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2</smiles> <smiles>CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2</smiles> is A Fe(III)-complexed hydroxamate siderophore comprising equimolar amounts of iron(3+) and desferrioxamine B(3-). It has the role of Escherichia coli metabolite . It is also related to or classified as Fe(III)-complexed hydroxamate siderophore .


The molecule <smiles>c1ccc(cc1)-c1c2ccccc2c(-c2ccccc2)c2ccccc12</smiles> <smiles>c1ccc(cc1)-c1c2ccccc2c(-c2ccccc2)c2ccccc12</smiles> is A member of the class of anthracenes that is anthracene in which both of the hydrogens on the central ring are substituted by phenyl groups. It has the role of photosensitizing agent . It has the role of fluorochrome . It is also related to or classified as anthracenes .


The molecule <smiles>C(C(C=O)O)O</smiles> is an aldotriose comprising propanal having hydroxy groups at the 2- and 3-positions. It plays role in the formation of advanced glycation end-products (AGEs), a deleterious accompaniment to ageing. It has a role as a fundamental metabolite.


The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]3O)CO)O)O[C@@H]([C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]3O)CO)O)O[C@@H]([C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> is [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-Acetamido-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>[O-]C(=O)P([O-])([O-])=O</smiles> <smiles>[O-]C(=O)P([O-])([O-])=O</smiles> is the trianion resulting from the removal of three protons from phosphonoformic acid. It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O</smiles> is a trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from an allolactose.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the trianion of ditrans,polycis-undecaprenyl diphosphate. It is an organophosphate oxoanion and a ditrans,polycis-polyprenyl diphosphate(3-). It is a conjugate base of a ditrans,polycis-undecaprenyl diphosphate.


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O</smiles> is A dipeptide formed from L-histidine and L-leucine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@@H]1C)C)OC)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. 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/C(O)=C\C(O)=O</smiles> <smiles>OC(=O)\C=C/C(O)=C\C(O)=O</smiles> is 3-hydroxy-cis,cis-muconic acid. Its functional parent is cis,cis-muconic acid . It is a conjugate acid of 3-hydroxy-cis,cis-muconate(2-) . It is also related to or classified as hexadienedioic acid , dicarboxylic fatty acid .


The molecule <smiles>CC(=O)CC1(C=C(C(=O)C=C1OC)[C@@H](C=C)C2=CC(=C(C=C2)OC)O)O</smiles> is a cyclic ketone that is cyclohexa-2,5-dien-1-one substituted by a methoxy group at position 5, a 2-oxopropyl group at position 4, a hydroxy group at position 4 and a prop-2-en-1-yl group at position 2 which in turn is substituted by s a 3-hydroxy-4-methoxyphenyl group at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a member of phenols and a cyclic ketone.


The molecule <smiles>C(=C\\C(=O)O)\\C(=O)/C=C/[O-]</smiles> is an aldehydic acid anion resulting from the deprotonation of the carboxy group of (2Z,4E)-4-hydroxymuconic semialdehyde. It is a 6-oxo monocarboxylic acid anion and an aldehydic acid anion. It is a conjugate base of a (2Z,4E)-4-hydroxymuconic semialdehyde.


The molecule <smiles>CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)(C)O</smiles> is an organic cation that is the conjugate acid of pikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pikromycin.


The molecule <smiles>CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O</smiles> <smiles>CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O</smiles> is staurosporine. It has the role of geroprotector . It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . It has the role of apoptosis inducer . It has the role of bacterial metabolite . It is also related to or classified as indolocarbazole alkaloid , organic heterooctacyclic compound .


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


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)S(=O)(=O)C3=CN(C=N3)C)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)S(=O)(=O)C3=CN(C=N3)C)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[(1-methyl-4-imidazolyl)sulfonyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@@H](C(O)CC([O-])=O)C([O-])=O</smiles> <smiles>N[C@@H](C(O)CC([O-])=O)C([O-])=O</smiles> is A doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 3-hydroxy-L-glutamic acid. Its functional parent is L-glutamate(2-) . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)OP(=O)(O)O</smiles> is a D-fructofuranose 6-phosphate with a beta-configuration at the anomeric position. It has a role as a mouse metabolite. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 6-phosphate(2-).


The molecule <smiles>CC(C(=O)NC1=CC(=C(C=C1OC)OC)Cl)SC2=CC=C(C=C2)NC(=O)C(=CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4</smiles> is a member of the class of enamides obtained by formal condensation of the carboxy group of 2-benzamido-3-phenylprop-2-enoic acid with the aromatic amino group of 2-[(4-aminophenyl)sulfanyl]propanoic acid, the carboxy group of which has also undergone formal condensation with the amino group of 5-chloro-2,4-dimethoxyaniline. It is a member of benzamides, an enamide, an aryl sulfide, a dimethoxybenzene, a member of monochlorobenzenes, a substituted aniline and a secondary carboxamide.


The molecule <smiles>COC1=C(C2=C(C=C1)OC3=CC=CC(=C3C2=O)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy group at positions 1 and 8 and a methoxy group at position 2. It has been isolated from Chaetomium globosum.( Compound class : xanthenone) It has a role as a Chaetomium metabolite. It is a polyphenol, an aromatic ether and a member of xanthones.


The molecule <smiles>CCOc1ccc(NC(=O)OC(C)C)cc1OCC</smiles> <smiles>CCOc1ccc(NC(=O)OC(C)C)cc1OCC</smiles> is A carbamate ester that is the isopropyl ester of (3,4-diethoxyphenyl)carbamic acid. A fungicide with strong activity against Botrytis cinerea and benzimidazole-resistant strains of Botryis spp. It has the role of antifungal agrochemical . Its functional parent is aniline . It is also related to or classified as aromatic ether , carbanilate fungicide , carbamate ester .


The molecule <smiles>C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)[O-]</smiles> <smiles>C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)[O-]</smiles> is an organic anion that is the conjugate base of (R)-warfarin,  obtained by deprotonation of the hydroxy group. It is also related to or classified as organic anion .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C)C)OC)C</smiles> is N-[(5R,6R,9S)-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]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O</smiles> <smiles>[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O</smiles> is an organic heteropentacyclic compound whose skeleton comprises a xanthene ring system ortho-fused to a dihydrofuranofuran moiety. The parent of the class of sterigmatocystins. It has the role of metabolite . Its functional parent is dihydrodemethylsterigmatocystin . It is also related to or classified as sterigmatocystins .


The molecule <smiles>C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)CO</smiles> is a pentacyclic triterpenoid that is beta-amyrin carrying an additional hydroxy substituent at position 30 as well as an oxo group at position 11. It is a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a beta-amyrin.


The molecule <smiles>CC(C(=O)C1CNC2=C(N1)C(=O)NC(=N2)N)O</smiles> is a secondary alcohol, a secondary alpha-hydroxy ketone and a tetrahydropterin. It has a role as a mouse metabolite and a human metabolite.


The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC</smiles> is the (R)-enantiomer of N-methylcoclaurine. It is a conjugate base of a (R)-N-methylcoclaurinium. It is an enantiomer of a (S)-N-methylcoclaurine.


The molecule <smiles>C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is A organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of tuberculosinyl diphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)[O-])Cl</smiles> is the conjugate base of loracarbef. It has a role as an allergen. It is a conjugate base of a loracarbef.


The molecule <smiles>[C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC(O)=O)=O)CC(N)=O)=O)CCCCN)=O)CCC1)C(N[C@H](C(O)=O)CCCNC(N)=N)=O</smiles> <smiles>[C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC(O)=O)=O)CC(N)=O)=O)CCCCN)=O)CCC1)C(N[C@H](C(O)=O)CCCNC(N)=N)=O</smiles> is an 8 amino acid peptide fragment of neurotensin. It has the role of human metabolite . It is also related to or classified as peptide  .


The molecule <smiles>CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)F)O)C)O</smiles> is a steroid ester that is pregn-4-en-21-yl acetate substituted by oxo groups at positions 3 and 20, hydroxy groups at positions 11 and 17 and a fluoro group at position 6. It is a fluorinated steroid, a steroid ester, an acetate ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.


The molecule <smiles>C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl</smiles> is a synthetic "carba" analogue of cefaclor, with carbon replacing sulfur at position 1. Used to treat a wide range of infections caused by both gram-positive and gram-negative bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It is a conjugate acid of a loracarbef anion. It is a tautomer of a loracarbef zwitterion.


The molecule <smiles>OC(=O)[C@@H]1CSCN1</smiles> <smiles>OC(=O)[C@@H]1CSCN1</smiles> is an optically active version of thioproline having L-configuration. It has the role of geroprotector . It has the role of metabolite . It is also related to or classified as thioproline  . It is also related to or classified as thiazolidinemonocarboxylic acid .


The molecule <smiles>NC(=O)CCCCC(S)CCSC(=O)CCC(O)=O</smiles> <smiles>NC(=O)CCCCC(S)CCSC(=O)CCC(O)=O</smiles> is S(8)-succinyldihydrolipoamide. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite .  It is also related to or classified as thiol  . It is also related to or classified as S-substituted dihydrolipoamide .


The molecule <smiles>C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCC(=O)O</smiles> is an O-acyl-L-carnitine that is L-carnitine having a pimelyl group as the acyl substituent. It is an O-acyl-L-carnitine and an O-pimelylcarnitine.


The molecule <smiles>C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)[O-])C(=O)O)C(=O)O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine). Effective in the treatment of inflammatory bowel disease and ulcerative colitis. Mechanism of action unknown, but appears to be topical It has a role as a non-steroidal anti-inflammatory drug and a prodrug. It contains an olsalazine(2-).


The molecule <smiles>C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)OP(OC[C@H]2O[C@@H](N3C=4N=CN=C(N)C4N=C3)[C@@H]([C@@H]2O)O)(=O)[O-]</smiles> <smiles>C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)OP(OC[C@H]2O[C@@H](N3C=4N=CN=C(N)C4N=C3)[C@@H]([C@@H]2O)O)(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 17-(4-hydroxyphenyl)heptadecanoyl-AMP; the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)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=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(5R,6R,9R)-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]-2-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1COCCN1C(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> <smiles>C1COCCN1C(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> is 3-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


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


The molecule <smiles>SSSS[S-]</smiles> is a sulfur hydride. It is a conjugate base of a pentasulfane. It is a conjugate acid of a pentasulfide(2-).


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetyl-alpha-neuraminic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-alpha-neuraminic acid.


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


The molecule <smiles>C=1(C2=CC=CC=C2C3=NN=N[N-]3)OC=4C=CC(=CC4C1Br)CN5C(=NC(=C5C([O-])=O)Cl)CCCC</smiles> <smiles>C=1(C2=CC=CC=C2C3=NN=N[N-]3)OC=4C=CC(=CC4C1Br)CN5C(=NC(=C5C([O-])=O)Cl)CCCC</smiles> is A monocarboxylic acid anion obtained from the deprotonation of the carboxy group and tetrazole NH group of zolasartan. Major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NS(=O)(=O)O)O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O</smiles> is an amino octasaccharide comprising four D-GlcNS residues, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is an amino octasaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate.


The molecule <smiles>C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A retinol in which all four exocyclic double bonds have E- (trans-) geometry. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human metabolite .  It is also related to or classified as retinol  . It is also related to or classified as vitamin A .


The molecule <smiles>C[C@@H]1C(=O)C[C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of CDP-4-dehydro-3,6-dideoxy-D-glucose; major species at pH 7.3. It is a conjugate base of a CDP-4-dehydro-3,6-dideoxy-D-glucose.


The molecule <smiles>CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O</smiles> is a member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O-1 by a biphenyl-4-yl group. It is a member of biphenyls, an aromatic ether, a member of triazoles and a secondary alcohol.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of palmitic (hexadecanoic acid) with the hydroxy group of all-trans-retinol. It is used in cosmetic products to treat various skin disorders such as acne, skin aging, wrinkles, dark spots, and also protect against psoriasis. It has the role of antioxidant . It has the role of human xenobiotic metabolite . It has the role of Escherichia coli metabolite . Its functional parent is all-trans-retinol .  It is also related to or classified as all-trans-retinyl ester  . It is also related to or classified as retinyl palmitate .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)S(=O)(=O)C3=CN(C=N3)C)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)S(=O)(=O)C3=CN(C=N3)C)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-[(1-methyl-4-imidazolyl)sulfonyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC(=O)[C@H](CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl</smiles> is an ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate that has S configuration. It derives from a (S)-carfentrazone. It is an enantiomer of a (R)-carfentrazone-ethyl.


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OS(=O)(=O)O</smiles> is an aryl sulfate the mono 4-nitrophenyl ester of sulfuric acid. It has a role as a human metabolite. It is an aryl sulfate and a C-nitro compound. It derives from a 4-nitrophenol. It is a conjugate acid of a 4-nitrophenyl sulfate.


The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OC)C)O5)O)C)CO</smiles> is a withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 11 and 27, a methoxy group at position 3 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 metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an 11beta-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid.


The molecule <smiles>C12(/C=C/C3=CC(=C(C=C3)O)O)C=C(C(C(O1)=O)(O)OO2)[O-]</smiles> <smiles>C12(/C=C/C3=CC(=C(C=C3)O)O)C=C(C(C(O1)=O)(O)OO2)[O-]</smiles> is 4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-1-hydroxy-6-oxo-2,3,5-trioxabicyclo[2.2.2]oct-7-en-7-olate. It has the role of luciferin . It is also related to or classified as catechols  .


The molecule <smiles>C1(C(C[C@@H](C(=O)O)N)=O)=CC=CC(=C1N)O</smiles> <smiles>C1(C(C[C@@H](C(=O)O)N)=O)=CC=CC(=C1N)O</smiles> is 3-hydroxy-L-kynurenine. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 3-hydroxykynurenine  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)OC</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)OC</smiles> is N-[(5S,6R,9R)-5-methoxy-8-[(3-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C[C@@H](C(=O)[O-])NC(=O)CCC(=O)[O-])C[NH+]=C(N)N</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-succinyl-L-arginine, arising from deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a N(2)-succinyl-L-arginine.


The molecule <smiles>C(=O)(P(O)(=O)[O-])[O-]</smiles> <smiles>C(=O)(P(O)(=O)[O-])[O-]</smiles> is A organophosphonate oxoanion obtained by deprotonation of the carboxy and one of the ohopsphonate OH groups of phosphonoformic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of phosphonatoformate . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>OC(=O)CNC(=O)CCCP(O)(=O)OCc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>OC(=O)CNC(=O)CCCP(O)(=O)OCc1ccc(cc1)[N+]([O-])=O</smiles> is an N-acylglycine whose structure comprises a glycine core carrying an N-(4-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}butanoyl) substituent. It is also related to or classified as N-acylglycine  . It is also related to or classified as C-nitro compound , organic phosphonate .


The molecule <smiles>[AsH3]</smiles> is an arsine, a member of arsanes and a mononuclear parent hydride. It is a conjugate base of an arsonium. It is a conjugate acid of an arsanide.


The molecule <smiles>C[C@@H](C=O)C(=O)O</smiles> is 2-Methyl-3-oxopropanoic acid with configuration S at the chiral centre. It has a role as a mouse metabolite. It is a 2-methyl-3-oxopropanoic acid and an aldehydic acid. It derives from a propionic acid. It is a conjugate acid of a (S)-methylmalonate semialdehyde.


The molecule <smiles>N[C@@H](CC1=CC=C(C=C1)[N+]([O-])=O)C(O)=O</smiles> <smiles>N[C@@H](CC1=CC=C(C=C1)[N+]([O-])=O)C(O)=O</smiles> is an L-phenylalanine derivative that is L-phenylalanine substituted by a nitro group at position 4 of the phenyl ring. It is also related to or classified as C-nitro compound , L-phenylalanine derivative .


The molecule <smiles>C[C@@](CC(=O)[O-])(C(=O)[O-])O</smiles> is a citramalate(2-) that is the conjugate base of D-citramalic acid. It is a conjugate base of a D-citramalic acid.


The molecule <smiles>C[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC(C)C)C)CC2=CC=C(C=C2)N3CCOCC3)CC(C)C)C)C)CC(C)C)C)CC4=CC=C(C=C4)N5CCOCC5)CC(C)C)C</smiles> is a cyclooctadepsipeptide consisting of D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, N-methyl-L-leucyl, D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, and N-methyl-L-leucyl residues joined in sequence to give a 24-membered macrocycle. An anthelmintic, it is used with praziquantel for the treatment and control of hookworm, roundworm and tapeworm infections in cats. It has a role as an antinematodal drug. It is a semisynthetic derivative and a cyclooctadepsipeptide.


The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])OP(=O)([O-])OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=NC8=C7N=C(NC8=O)N)O)O)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]</smiles> is an organophosphate oxoanion that is the anion of adenosylcobinamide guanosyl diphosphate with overall charge -1, arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of an adenosylcobinamide guanosyl diphosphate.


The molecule <smiles>CC(CN)OP(O)(O)=O</smiles> <smiles>CC(CN)OP(O)(O)=O</smiles> is 1-aminopropan-2-yl phosphate. Its functional parent is 1-aminopropan-2-ol . It is also related to or classified as phosphoethanolamine .


The molecule <smiles>C=1(C=CC=CC1O)C(\C=C\N2C[C@@H]3N(C=4C=CC=CN4)C[C@H]2C3)=O</smiles> <smiles>C=1(C=CC=CC1O)C(\C=C\N2C[C@@H]3N(C=4C=CC=CN4)C[C@H]2C3)=O</smiles> is an azabicycloalkane that is (1R,4R)-2,5-diazabicyclo[2.2.1]heptane which is substituted at position 2 by a 3-(2-hydroxyphenyl)-3-oxoprop-1-en-1-yl group and at position 5 by a pyridin-2-yl group. It is a potent and selective inhibitor of polybromo 1 (Kd = 48 nM), SMARCA2 and SMARCA4 (Kd = 89 nM) bromodomains.  It is also related to or classified as phenols  .  It is also related to or classified as enone  . It is also related to or classified as pyridines , azabicycloalkane .


The molecule <smiles>CC[NH2+]C(C)CC1=CC(=CC=C1)C(F)(F)F.[Cl-]</smiles> is the hydrochloride salt of fenfluramine. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. Fenfluramine hydrochloride was used for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension. It has a role as a serotonin uptake inhibitor, a serotonergic agonist and an appetite depressant. It is a hydrochloride and an organoammonium salt. It contains a fenfluramine.


The molecule <smiles>C1CN(CCC1C2=CC=NC=C2)C(=O)C3=NOC(=C3)COC4=C(C=CC=C4F)F</smiles> is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2,6-difluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and a difluorobenzene.


The molecule <smiles>CN(C)CCCN1C2=CC=CC=C2S(=O)C3=CC=CC=C31</smiles> is a member of the class of phenothiazines that is promazine carrying an oxo group at position 5. It is a metabolite of the anti-psychotic medication, chlorpromazine. It has a role as a drug metabolite. It is a member of phenothiazines, a sulfoxide and a tertiary amino compound. It derives from a promazine.


The molecule <smiles>CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is 3-hydroxy-2-methylpropanoyl-CoA. It is a conjugate acid of 3-hydroxy-2-methylpropanoyl-CoA(4-) . It is also related to or classified as methylpropanoyl-CoA .


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


The molecule <smiles>[H]C(=O)c1cccc(O)c1</smiles> <smiles>[H]C(=O)c1cccc(O)c1</smiles> is A hydroxybenzaldehyde carrying a hydroxy substituent at position 3. It is also related to or classified as hydroxybenzaldehyde  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CN=CN=C5</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CN=CN=C5</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=C(C[C@@H](C(=O)O)N)Cl</smiles> is an alpha-amino acid having a 2-chloro-2-propenyl group at the alpha-position and L-configuration. It is an organochlorine compound and a non-proteinogenic L-alpha-amino acid. It derives from a pent-4-enoic acid. It is a conjugate base of a L-2-amino-4-chloropent-4-enoate. It is a tautomer of a L-2-amino-4-chloropent-4-enoic acid zwitterion.


The molecule <smiles>C[C@@H](C(=O)O)O</smiles> is an optically active form of lactic acid having (S)-configuration. It has a role as an Escherichia coli metabolite and a human metabolite. It is a 2-hydroxypropanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-lactate. It is an enantiomer of a (R)-lactic acid.


The molecule <smiles>[O-]C(=O)C\C(=C\C([O-])=O)C([O-])=O</smiles> <smiles>[O-]C(=O)C\C(=C\C([O-])=O)C([O-])=O</smiles> is an aconitate(3-) that is the conjugate base of cis-aconitic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as aconitate(3-)  .


The molecule <smiles>C[C@H](CCCCCCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is trans-2-tetradecenoic acid in which the 13-pro-R hydrogen is replaced by a hydroxy group. It is a long-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-tetradecenoic acid.


The molecule <smiles>C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)O</smiles> is the 2-dehydro-3-deoxy derivative of D-gluconic acid. It has a role as an Escherichia coli metabolite. It is a ketoaldonic acid and a hexonic acid. It derives from a D-gluconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-gluconate.


The molecule <smiles>CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[NH+]C3=CC=CC=C3)C4=CC=CC=C24)C5=CC=C(C=C5)N(CC)CC.[Cl-]</smiles> is an iminium salt composed of 4-{(4-anilinonaphthalen-1-yl)[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It has a role as a histological dye and a fluorochrome. It is an organic chloride salt and an iminium salt. It contains a night blue(1+).


The molecule <smiles>Cc1ncc(C(O)=O)c(C(O)=O)c1O</smiles> <smiles>Cc1ncc(C(O)=O)c(C(O)=O)c1O</smiles> is 5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid. Its functional parent is cinchomeronic acid . It is a conjugate acid of 5-hydroxy-6-methylpyridine-3,4-dicarboxylate . It is a conjugate acid of 5-oxido-6-methylpyridinium-3,4-dicarboxylate . It is also related to or classified as methylpyridines , monohydroxypyridine .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=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=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 4-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2</smiles> is a sulfone compound having two S-phenyl substituents. It has been found in plants like Gnidia glauca and Dioscorea bulbifera. It has a role as a plant metabolite.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])(CC[C@@H]4O)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])(CC[C@@H]4O)[H])C)[H])C</smiles> is androstenediol 3-sulfate(1-). Its functional parent is androst-5-ene-3beta,17beta-diol . It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C[C@@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)O</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and 8-epi-prostaglandin F2alpha respectively. It derives from an 8-epi-prostaglandin F2alpha and an octadecanoic acid.


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


The molecule <smiles>CC(CO)C([O-])=O</smiles> <smiles>CC(CO)C([O-])=O</smiles> is 3-hydroxyisobutyrate. It has the role of human metabolite . Its functional parent is propionate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C=1(C2=CC=CC=C2C3=NN=NN3)OC=4C=CC(=CC4C1Br)CN5C(=NC(=C5C(O)=O)Cl)CCCC</smiles> <smiles>C=1(C2=CC=CC=C2C3=NN=NN3)OC=4C=CC(=CC4C1Br)CN5C(=NC(=C5C(O)=O)Cl)CCCC</smiles> is A member of the class of 1-benzofurans that is 3-bromo-1-benzofuran which is substituted by a 2-(1H-tetrazol-5-yl)phenyl group at position 2 and by a (2-butyl-5-carboxy-4-chloro-1H-imidazol-1-yl)methyl group at position 5. It is an angiotensin II receptor type 1 (AT1) antagonist and was in clinical trials for the treatment of hypertension (now discontinued). It has the role of antihypertensive agent . It has the role of angiotensin receptor antagonist . It is a conjugate acid of zolasartan(2-) .   It is also related to or classified as organochlorine compound  . It is also related to or classified as organobromine compound  . It is also related to or classified as monocarboxylic acid , tetrazoles , imidazolyl carboxylic acid , 1-benzofurans , biaryl .


The molecule <smiles>C(Oc1c(cc(-c2ccccc2)c2cccnc12)-c1ccccc1)c1ccccc1</smiles> <smiles>C(Oc1c(cc(-c2ccccc2)c2cccnc12)-c1ccccc1)c1ccccc1</smiles> is 8-benzyloxy-5,7-diphenylquinoline. It has the role of fluorochrome . It is also related to or classified as quinolines .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H](C(O6)O)O)O)O)O)CO)O)O)O)CO)O)O)O)O)O)O</smiles> is a hexasaccharide composed of two mannopyranose and four arabinofuranose residues in an alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->4)-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CN(C)CCCl.Cl</smiles> is a hydrochloride obtained by combining 2-dimethylaminoethyl chloride with one molar equivalent of hydrochloric acid. It is a hydrochloride and an organoammonium salt. It contains a 2-dimethylammonioethyl chloride.


The molecule <smiles>C1COCCN1C(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> <smiles>C1COCCN1C(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> is 3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4R,7R,8R)-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]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CCC[C@@](C)(C1=C(C=C(C=C1)C(=O)O)O)O</smiles> is a sesquiterpenoid that is benzoic acid substituted by a hydroxy group at position 3 and a (2S)-2-hydroxy-6-methylheptan-2-yl group at position 4. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a sesquiterpenoid, a monohydroxybenzoic acid and an aromatic alcohol.


The molecule <smiles>O=C1[C@](OC[C@@H]2[C@]1([C@@H]3[C@H]([C@H](O)[C@@H](C)CC3)C=C2)C)(O)C</smiles> <smiles>O=C1[C@](OC[C@@H]2[C@]1([C@@H]3[C@H]([C@H](O)[C@@H](C)CC3)C=C2)C)(O)C</smiles> is Oblongolide V. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCC(=O)OCCCCCC</smiles> is an octanoate ester obtained by the formal condensation of octanoic acid with hexan-1-ol. It has a role as a plant metabolite. It derives from a hexan-1-ol.


The molecule <smiles>C(C=O)[NH3+]</smiles> is an organic cation that is the conjugate acid of aminoacetaldehyde, arising from protonation of the amino group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 2-aminoacetaldehyde.


The molecule <smiles>[93Nb]</smiles> is the stable isotope of niobium with relative atomic mass 92.906378, 100 atom percent natural abundance and nuclear spin 9/2.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as docosanoyl and pentadecanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 37:0. It derives from a docosanoic acid and a pentadecanoic acid.


The molecule <smiles>CN1CCC[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34</smiles> is an ergoline alkaloid obtained by selective methylation of the N-6 position of ergoline. It derives from a hydride of an ergoline.


The molecule <smiles>C[C@@H]([C@H](C(=O)[O-])[NH3+])O</smiles> is a D-alpha-amino acid zwitterion that is D-threonine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-threonine.


The molecule <smiles>CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC)O</smiles> is an isoquinoline alkaloid that is 1',2'-didehydroemetan bearing two hydroxy substituents at positions 6' and 9 as well as three methoxy substituents at positions 7', 10 and 11. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, a pyridoisoquinoline, a polyphenol and an aromatic ether. It derives from a hydride of an emetan.


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3Br)O)OP(=O)(O1)[O-]</smiles> is an organophosphate oxoanion that is the conjugate base of 8-bromo-3',5'-cyclic GMP, arising from deprotonation of the phosphate OH group.


The molecule <smiles>O\C(=C/C([O-])=O)C([O-])=O</smiles> <smiles>O\C(=C/C([O-])=O)C([O-])=O</smiles> is A C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of enol-oxaloacetic acid. Its functional parent is butenedioate . It is also related to or classified as C4-dicarboxylate  . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N</smiles> is an azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms. It has a role as a nucleophilic reagent, a neurotoxin, a metabolite, an EC 3.5.1.4 (amidase) inhibitor, a refrigerant and a mouse metabolite. It is an azane, a mononuclear parent hydride and a gas molecular entity. It is a conjugate base of an ammonium. It is a conjugate acid of an azanide.


The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>CCCCC(/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 16. It is a HETE and a secondary allylic alcohol. It derives from an icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of a 16-HETE(1-).


The molecule <smiles>C(=O)=S</smiles> is a one-carbon compound in which the carbon atom is attached to an oxygen and a sulfur atom via double bonds. It is a one-carbon compound and an organosulfur compound.


The molecule <smiles>C\C(CO)=C\CNc1ncnc2[nH]cnc12</smiles> <smiles>C\C(CO)=C\CNc1ncnc2[nH]cnc12</smiles> is the cis-isomer of zeatin. It has the role of plant metabolite . It is also related to or classified as zeatin  .


The molecule <smiles>[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> <smiles>[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is A diterpenyl phosphate that is the O-diphospho derivative of tuberculosinol. Its functional parent is tuberculosinol . It is a conjugate acid of tuberculosinyl diphosphate(3-) . It is also related to or classified as diterpenyl phosphate .


The molecule <smiles>C1=CC(=CN=C1)CO</smiles> <smiles>C1=CC(=CN=C1)CO</smiles> is A member of the class of pyridines that is pyridine which is substituted by a hydroxymethyl group at position 3 . It has the role of vasodilator agent . It has the role of antilipemic drug .  It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as pyridines .


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


The molecule <smiles>[C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC(O)=O)=O)CC(N)=O)=O)CCCCN)=O)CCC1)C(O)=O</smiles> <smiles>[C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC(O)=O)=O)CC(N)=O)=O)CCCCN)=O)CCC1)C(O)=O</smiles> is A 7 amino acid peptide fragment of neurotensin. It has the role of human metabolite . It is a conjugate acid of neurotensin (1-7)(1-) . It is also related to or classified as peptide  .


The molecule <smiles>COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O</smiles> is a monomethoxyflavone that is quercetin in which the hydroxy group at position 5 is replaced by a methoxy group. It has a role as a plant metabolite. It is a 7-hydroxyflavonol, a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin.


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)NC(=O)C)NC(=O)C)O</smiles> is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosamine components connected by a glycosyl diphosphate linkage.


The molecule <smiles>C(CCCCN)CCCC(=O)O</smiles> is a omega-amino fatty acid that is nonanoic acid substituted by an amino group at position 9. It has a role as a metabolite. It derives from a nonanoic acid.


The molecule <smiles>C[C@@H]([C@@H](O)C)[C@@H]1O[C@H]1C[C@@H]2[C@H]([C@H]([C@@H](OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)O)O.C[C@@H]([C@@H](O)C)[C@@H]1O[C@H]1C[C@@H]2[C@H]([C@H]([C@@H](OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)O)O.[Ca+2]</smiles> is the anhydrous form of the calcium salt of mupirocin. The dihydrate form is used as an antibacterial drug for the treatment of skin infections. It has a role as an antibacterial drug and a protein synthesis inhibitor. It contains a mupirocin(1-).


The molecule <smiles>Cc1[nH+]cc(C([O-])=O)c(C([O-])=O)c1[O-]</smiles> <smiles>Cc1[nH+]cc(C([O-])=O)c(C([O-])=O)c1[O-]</smiles> is A pyridinedicarboxylate that is the major structure of 5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid at pH 7.3. It is also related to or classified as pyridinedicarboxylate .


The molecule <smiles>CC1=COCC1</smiles> <smiles>CC1=COCC1</smiles> is A dihydrofuran that is 2,3-dihydrofuran substituted by a methyl group at position 4. It is also related to or classified as dihydrofuran .


The molecule <smiles>OP(O)(=O)SSP(O)(O)=O</smiles> <smiles>OP(O)(=O)SSP(O)(O)=O</smiles> is disulfanediylbis(phosphonic acid). It is also related to or classified as phosphorus oxoacid , inorganic disulfide .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol that is the R-enantiomer of 1-myristoyl glycerol. It is a 3-acyl-sn-glycerol and a 1-monomyristoylglycerol. It is an enantiomer of a 1-myristoyl-sn-glycerol.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)[O-])NC=O</smiles> is an amidobenzoate consisting of anthranilate carrying an N-formyl group. It has a role as a human metabolite. It derives from an anthranilate. It is a conjugate base of a N-formylanthranilic acid.


The molecule <smiles>C1=CSC(=C1)C(=O)CCC(=O)O</smiles> is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 2-thienyl groups at position 4. It has a role as a hapten. It is a member of thiophenes and a 4-oxo monocarboxylic acid. It derives from a butyric acid.


The molecule <smiles>C[S+](C)CCC([O-])=O</smiles> <smiles>C[S+](C)CCC([O-])=O</smiles> is A sulfonium betaine obtained by deprotonation of the carboxy group of 3-dimethylsulfoniopropionic acid. It has the role of osmolyte . It has the role of marine metabolite . It is also related to or classified as sulfonium betaine .


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


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1</smiles> is A hydroxybenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-hydroxybenzoic acid. Its functional parent is benzoyl-CoA . Its functional parent is 3-hydroxybenzoic acid . It is a conjugate acid of 3-hydroxybenzoyl-CoA(4-) . It is also related to or classified as hydroxybenzoyl-CoA .