The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C=C)(C([H])=O)C)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C=C)(C([H])=O)C)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of S-(2-formyl-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is also related to or classified as S-substituted glutathione(1-)  .


The molecule <smiles>O(CC(C(COC1OC(C(O)C(O)C1O)CO)CC2=CC(OC)=C(O)C=C2)CC3=CC(OC)=C(O)C=C3)C4OC(C(O)C(O)C4O)COC(=O)CC(O)(CC(O)=O)C</smiles> <smiles>O(CC(C(COC1OC(C(O)C(O)C1O)CO)CC2=CC(OC)=C(O)C=C2)CC3=CC(OC)=C(O)C=C3)C4OC(C(O)C(O)C4O)COC(=O)CC(O)(CC(O)=O)C</smiles> is 5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino hexasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by alpha-D-Man residues and the GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide , carbohydrates and carbohydrate derivatives .


The molecule <smiles>[C@@H]1([C@H]([C@H](OC(=O)[C@@H]1O)C(=O)[O-])O)O</smiles> is a carbohydrate acid anion that is the conjugate base of D-galactaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a D-galactaro-1,5-lactone.


The molecule <smiles>C[N+]1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=C(N)NC4=O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2</smiles> <smiles>C[N+]1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=C(N)NC4=O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2</smiles> is A guanosine 5'-phosphate that is 7-methyl-GTP in which the hydroxy group of the terminal phosphate is substituted by a guanosinyl group. It is a cap analog that can be incorporated into mRNA. Its functional parent is 7-methyl-GTP . It is a conjugate acid of (N(7)-methyl 5'-triphospho-guanosine)-guanosine(2-) . It is also related to or classified as purine ribonucleoside 5'-triphosphate , guanosine 5'-phosphate .


The molecule <smiles>C12N(C(NC(C1(C)C3(C2N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)CO)C)=O)=O)[C@@H]5O[C@@H]([C@H](C5)O)CO</smiles> <smiles>C12N(C(NC(C1(C)C3(C2N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)CO)C)=O)=O)[C@@H]5O[C@@H]([C@H](C5)O)CO</smiles> is A nucleoside analogue obtained by formal cyclodimerisation of thymidine. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as cyclobutadipyrimidine , nucleoside analogue .


The molecule <smiles>CNCCCC(O)=O</smiles> <smiles>CNCCCC(O)=O</smiles> is A gamma-amino acid comprising that is GABA in which one of the hydrogens attached to the nitrogen is replaced by a methyl group. Its functional parent is gamma-aminobutyric acid . Its functional parent is butyric acid . It is a conjugate acid of 4-(methylamino)butyrate . It is also related to or classified as gamma-amino acid .


The molecule <smiles>[H+].[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>[H+].[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is homoisocitrate(1-). It is a conjugate acid of homoisocitrate(2-) . It is also related to or classified as tricarboxylic acid monoanion .


The molecule <smiles>c1ccc2cccc2cc1</smiles> <smiles>c1ccc2cccc2cc1</smiles> is A mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as ortho-fused bicyclic arene , azulenes , mancude carbobicyclic parent .


The molecule <smiles>C[C@H](CCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#24 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#24 . Its functional parent is (3R,13R)-3,13-dihydroxymyristic acid . It is a conjugate acid of bhas#24(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>C(\C=C/C=C/[C@@H](C/C=C\CC)O)=C/C=C/C(C(CCCC(=O)[O-])O)O</smiles> <smiles>C(\C=C/C=C/[C@@H](C/C=C\CC)O)=C/C=C/C(C(CCCC(=O)[O-])O)O</smiles> is an icosanoid anion that is the conjugate base of (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , icosanoid anion , lipoxin anion .


The molecule <smiles>C[C@@]12CC[C@H](C([C@H]1CC[C@]3([C@H]2C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C)O</smiles> is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a carbopolycyclic compound, a cyclic terpene ketone, a meroterpenoid, a diol, a methyl ester, a beta-diketone and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C/C=C/CC=O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,8-dioxooct-5-enoic acid. It is an acyl-CoA and an aldehyde. It is a conjugate acid of a 3,8-dioxooct-5-enoyl-CoA(4-).


The molecule <smiles>Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl</smiles> <smiles>Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl</smiles> is an organochlorine compound that is diphenylmethane in which each of the phenyl groups is substituted by chlorines at positions 2, 3, and 5, and by a hydroxy group at position 6. An antiseptic that is effective against Gram-positive organisms, it is used in soaps and creams for the treatment of various skin disorders. It is also used in agriculture as an acaricide and fungicide, but is not approved for such use within the European Union. It has the role of acaricide . It has the role of antibacterial agent . It has the role of antiseptic drug . It has the role of antifungal agrochemical .  It is also related to or classified as trichlorobenzene  . It is also related to or classified as polyphenol , bridged diphenyl fungicide .


The molecule <smiles>[Br-].[Br-].CCCCN(CCCC)c1ccc(C=CC=CC=Cc2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1</smiles> <smiles>[Br-].[Br-].CCCCN(CCCC)c1ccc(C=CC=CC=Cc2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1</smiles> is A quaternary ammonium salt A liphophilic dye consisting of a dication that is N,N-dibutyl-4-[6-(pyridin-4-yl)hexa-1,3,5-trien-1-yl]aniline in which the nitrogen of the pyridine moiety is substituted by a 3-(triethylammonio)propyl group and two bromide ions. It is used to selectively stain yeast vacuolar membranes with red fluorescence. It has the role of fluorochrome . It is also related to or classified as quaternary ammonium salt , organic bromide salt .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OCC(CO)O)O)O)O)O</smiles> is a glucosylglycerol consisting of a D-glucosyl residue attached at position 1 of glycerol via a glycosidic bond. It is a glucosylglycerol and a D-glucoside.


The molecule <smiles>Oc1ncnc2[nH]ncc12</smiles> <smiles>Oc1ncnc2[nH]ncc12</smiles> is A bicyclic structure comprising a pyrazole ring fused to a hydroxy-substituted pyrimidine ring. It has the role of antimetabolite . It has the role of EC 1.17.3.2 (xanthine oxidase) inhibitor . It has the role of gout suppressant . It has the role of radical scavenger . It is also related to or classified as organic heterobicyclic compound , nucleobase analogue .


The molecule <smiles>C[C@H](\C=C(C)\C=C\C(=O)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c1ccc(cc1)N(C)C</smiles> <smiles>C[C@H](\C=C(C)\C=C\C(=O)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c1ccc(cc1)N(C)C</smiles> is trichostatin C. Its functional parent is trichostatin A . It is also related to or classified as trichostatin  . It is also related to or classified as O-amino sugar .


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


The molecule <smiles>CC(=O)N[C@@H](CCCC(=O)OP(O)(O)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CCCC(=O)OP(O)(O)=O)C(O)=O</smiles> is an aminoacyl phosphate consisting of N-acetyl-L-2-aminoadipic acid having the phosphate group located at the 6-position. Its functional parent is L-2-aminoadipic acid . It is a conjugate acid of N-acetyl-L-2-aminoadipate 6-phosphate(3-) . It is also related to or classified as aminoacyl phosphate .


The molecule <smiles>[W+5]</smiles> <smiles>[W+5]</smiles> is tungsten(5+). It is also related to or classified as monoatomic pentacation  . It is also related to or classified as tungsten cation .


The molecule <smiles>ClC(Cl)=CC#CCCC(C(=O)OC)C(NC(=O)C)CCC/C=C/CC(Cl)Cl</smiles> <smiles>ClC(Cl)=CC#CCCC(C(=O)OC)C(NC(=O)C)CCC/C=C/CC(Cl)Cl</smiles> is Taveuniamide C. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1C[C@H](CNC1)C(=O)N</smiles> is the (3R)-enantiomer of nipecotamide. It is a conjugate base of a (R)-nipecotamide(1+). It is an enantiomer of a (S)-nipecotamide.


The molecule <smiles>CCCC(C)\C=C(\C)C(=O)OC1C(C)OC(CC1(C)O)OC1CCC(OC2C(O)=C(C(C)=O)C(=O)C3(O)C(=O)C4=C(O)C5=C(C(C)=C4CC23O)C(=O)C(OC)=CC5=O)OC1C</smiles> <smiles>CCCC(C)\C=C(\C)C(=O)OC1C(C)OC(CC1(C)O)OC1CCC(OC2C(O)=C(C(C)=O)C(=O)C3(O)C(=O)C4=C(O)C5=C(C(C)=C4CC23O)C(=O)C(OC)=CC5=O)OC1C</smiles> is an anthracycline antibiotic of formula C44H54O17 isolated from Streptomyces species. It directly binds to the human serine protease inhibitor B6 (SERPINB6), inducing autophagy and apoptosis. It has the role of autophagy inducer . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of bacterial metabolite . It is also related to or classified as 1,4-benzoquinones  . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as ether  . It is also related to or classified as enol  . It is also related to or classified as phenols  .   It is also related to or classified as enoate ester  . It is also related to or classified as carbohydrate-containing antibiotic , carbopolycyclic compound , anthracycline antibiotic , disaccharide derivative .


The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)C(=O)[O-]</smiles> <smiles>[C@H]1([C@@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)C(=O)[O-]</smiles> is alpha-D-talopyranuronate.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>C1(=O)NC(=NC2=C1[N+](=CN2[C@@H]3O[C@H](COP(OP(OP(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C=6N=C(NC(=O)C6N=C5)N)(=O)[O-])(=O)[O-])(=O)[O-])[C@@H](O)[C@H]3O)C)N</smiles> <smiles>C1(=O)NC(=NC2=C1[N+](=CN2[C@@H]3O[C@H](COP(OP(OP(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C=6N=C(NC(=O)C6N=C5)N)(=O)[O-])(=O)[O-])(=O)[O-])[C@@H](O)[C@H]3O)C)N</smiles> is A 7-methyl guanosine (m7G) linked via an inverted 5'-5' triphosphate bridge to an guanosine ribonucleotide; major species at pH 7.3. It is also related to or classified as (N(7)-methyl 5'-triphosphoguanosine)-nucleoside(2-)  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCC[C@@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC[C@@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A hydroperoxy fatty acid anion that is the conjugate base of 15(R)-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as HPETE anion .


The molecule <smiles>Cc1cc(Cl)cc(O)c1O</smiles> <smiles>Cc1cc(Cl)cc(O)c1O</smiles> is A chlorocatechol that iscatechol in which the hydrogens at positions 3 and 5 have been replaced by methyl and chlorine, respectively. It is also related to or classified as chlorocatechol , methylcatechol , monochlorobenzenes .


The molecule <smiles>CCCCC\C=C/C=C/C(O)CCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C=C/C(O)CCCCCCCC(O)=O</smiles> is A HODE that consists of (10E,12Z)-octadecadienoic acid with the hydroxy substituent located at position 9. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human metabolite . It is a conjugate acid of 9-HODE(1-) . It is also related to or classified as octadecadienoic acid , HODE .


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCNC(=O)CC[C@@H](C(=O)O)N)O)O)O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N</smiles> is a butirosin that is butirosin B in which a gamma-L-glutamyl is attached to the amino group of the (S)-4-amino-2-hydroxybutyrate side-chain. It has a role as an antimicrobial agent. It derives from a neamine. It is a conjugate base of a gamma-L-glutamylbutirosin B(3+).


The molecule <smiles>C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl</smiles> is a phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid (ochratoxin alpha). It is among the most widely occurring food-contaminating mycotoxins, produced by Aspergillus ochraceus, Aspergillus carbonarius and Penicillium verrucosum. It has a role as a calcium channel blocker, a mycotoxin, a nephrotoxin, a carcinogenic agent, a teratogenic agent, an Aspergillus metabolite and a Penicillium metabolite. It is a phenylalanine derivative, an organochlorine compound, a member of isochromanes, a monocarboxylic acid amide and a N-acyl-L-phenylalanine. It derives from an ochratoxin alpha.


The molecule <smiles>C(=C/CCCCCCCCC)\CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)CO</smiles> <smiles>C(=C/CCCCCCCCC)\CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)CO</smiles> is (4E,8E)-N-hexadecanoylsphinga-4,8-dienine. It is also related to or classified as N-acyl-sphinga-4,8-dienine  . It is also related to or classified as N-acylsphingoid  .


The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2)C=3C(OC)=CC(OC)=C(OC)C3</smiles> <smiles>O1CC(CC2=C1C=C(O)C=C2)C=3C(OC)=CC(OC)=C(OC)C3</smiles> is 7-Hydroxy-2',4',5'-trimethoxyisoflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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


The molecule <smiles>CC1=CC(=O)C2=C(C=C3C(=C2O1)C(=O)C4=C(C(=C(C=C4C3=O)O)Cl)O)O</smiles> is a naphthochromene that is 4H-naphtho[2,3-h]chromene-4,7,12-trione substituted by a chloro group at position 10, hydroxy groups at positions 5, 9 and 11 and a methyl group at position 2. It is isolated from a fungal strain Phoma sp.BAUA2861 and acts as an inhibitor of the enzyme topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antiviral agent, an antineoplastic agent and an antimicrobial agent. It is an organochlorine compound, a naphthochromene, a member of phenols and a member of p-quinones.


The molecule <smiles>C[N+]1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=CN=C4N)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2</smiles> <smiles>C[N+]1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=CN=C4N)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2</smiles> is A guanosine 5'-phosphate that is 7-methyl-GTP(1+) in which the hydroxy group of the terminal phosphate is substituted by an adenosyl group. It is a cap analog that can be incorporated into mRNA. Its functional parent is 7-methyl-GTP(1+) . It is a conjugate acid of (N(7)-methyl 5'-triphospho-guanosine)-adenosine(2-) . It is also related to or classified as purine ribonucleoside 5'-triphosphate , adenosine 5'-phosphate , guanosine 5'-phosphate .


The molecule <smiles>COC(=O)NC(N)=O</smiles> <smiles>COC(=O)NC(N)=O</smiles> is A  carbamate ester obatined by the formal condensation of  urea-1-carboxylic acid with methanol. It has the role of metabolite . Its functional parent is urea-1-carboxylic acid . It is also related to or classified as carbamate ester , ureas .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a docosanoic acid.


The molecule <smiles>C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC=C3)O</smiles> is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 5. It derives from a hydride of an anthracene.


The molecule <smiles>CCCCC\C=C/C=C/C(O)CCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C=C/C(O)CCCCCCCC([O-])=O</smiles> is A HODE(1-) that is the conjugate base of 9-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is linoleate . It is also related to or classified as HODE(1-) .


The molecule <smiles>C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O</smiles> is tetraanion of NADPH arising from deprotonation of the diphosphate and phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen donor and a cofactor. It is a conjugate base of a NADPH.


The molecule <smiles>OC1C[NH2+]C(C1)C([O-])=O</smiles> <smiles>OC1C[NH2+]C(C1)C([O-])=O</smiles> is the amino acid zwitterion formed from 4-hydroxyproline. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C([C@@]1([C@H]2[C@@H]3[C@H](N=C(N[C@@]34[C@H]([C@@H]1O[C@]([C@H]4O)(O2)O)O)N)O)O)O</smiles> is a quinazoline alkaloid that is a marine toxin isolated from fish such as puffer fish. It has been shown to exhibit potential neutotoxicity due to its ability to block voltage-gated sodium channels. It has a role as a voltage-gated sodium channel blocker, a neurotoxin, a marine metabolite, an animal metabolite and a bacterial metabolite. It is a quinazoline alkaloid, an azatetracycloalkane and an oxatetracycloalkane.


The molecule <smiles>CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC2=C(C=CC(=C2)CC3COC4=CC(=C(C(=C4C3=O)OC)OC)OC)OC</smiles> is a homoisoflavonoid that is cremastranone in which the phenolic hydroxy of the 3-hydroxy-4-methoxybenzyl group has undergone formal esterification with N-Boc-L-phenylalanine and in which both of the remaining hydroxy groups have undergone O-methylation. It has a role as a pharmaceutical and an angiogenesis inhibitor. It is a homoisoflavonoid, a carbamate ester, a L-phenylalanine derivative, an aromatic ether and a semisynthetic derivative. It derives from a cremastranone.


The molecule <smiles>c1cc[se]c1</smiles> <smiles>c1cc[se]c1</smiles> is A five-membered monocyclic heteroarene composed of four CH units and one selenium atom. The parent of the class of selenophenes. It is also related to or classified as mancude organic heteromonocyclic parent , monocyclic heteroarene , selenophenes .


The molecule <smiles>[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)CC[C@@](C)(O)CO</smiles> <smiles>[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)CC[C@@](C)(O)CO</smiles> is (25R)-11alpha,20,26-trihydroxyecdysone. Its functional parent is ecdysone . It is also related to or classified as 11alpha-hydroxy steroid , phytoecdysteroid , 26-hydroxy steroid , 20-hydroxy steroid .


The molecule <smiles>c1cc[te]c1</smiles> <smiles>c1cc[te]c1</smiles> is A five-membered monocyclic heteroarene composed of four CH units and one tellurium atom. The parent of the class of tellurophenes. It is also related to or classified as mancude organic heteromonocyclic parent , monocyclic heteroarene , tellurophenes .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=C(N2)C(F)(F)F)Br)C#N)Cl</smiles> is a pyrrole resulting from the N-dealkylation of the ethoxymethyl group of chlorfenapyr. It is the active insecticide of the proinsecticide chlorfenapyr. It has a role as an acaricide, an insecticide and an antifouling biocide. It is an organochlorine acaricide, an organochlorine insecticide, an organofluorine acaricide, an organofluorine insecticide, a member of pyrroles, a nitrile, a member of monochlorobenzenes and an organobromine compound.


The molecule <smiles>COC(=O)[C-]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61</smiles> <smiles>COC(=O)[C-]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61</smiles> is dianion of 2,4-divinyl protochlorophyllide a. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@]5(O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)[H]</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@]5(O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)[H]</smiles> is A glycosyloxyflavone that is isorhamnetin substituted at position 3 by a robinobiosyl residue. It has the role of antioxidant . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is isorhamnetin . It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , disaccharide derivative .


The molecule <smiles>C[C@H]1[C@@H](C[C@@H]([C@]2([C@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C)O)C(=O)OC</smiles> is a pentacyclic triterpenoid with formula C31H48O4, originally isolated from the roots of Tripterygium regelii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic ketone, a secondary alcohol and a methyl ester. It derives from a hydride of an ursane.


The molecule <smiles>C(=O)(N)NC(=O)N</smiles> is a member of the class of condensed ureas that is the compound formed by the condensation of two molecules of urea; the parent compound of the biuret group of compounds. Used as a non-protein nitrogen source in ruminant feed.


The molecule <smiles>C1(=O)NC(=NC2=C1[N+](=CN2[C@@H]3O[C@H](COP(OP(OP(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C6=C(C(=NC=N6)N)N=C5)(=O)[O-])(=O)[O-])(=O)[O-])[C@@H](O)[C@H]3O)C)N</smiles> <smiles>C1(=O)NC(=NC2=C1[N+](=CN2[C@@H]3O[C@H](COP(OP(OP(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C6=C(C(=NC=N6)N)N=C5)(=O)[O-])(=O)[O-])(=O)[O-])[C@@H](O)[C@H]3O)C)N</smiles> is A 7-methyl guanosine (m7G) linked via an inverted 5'-5' triphosphate bridge to an adenosine ribonucleotide; major species at pH 7.3. It is also related to or classified as (N(7)-methyl 5'-triphosphoguanosine)-nucleoside(2-)  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>OC1CNC(C1)C([O-])=O</smiles> <smiles>OC1CNC(C1)C([O-])=O</smiles> is the alpha-amino-acid anion formed by loss of a proton from the carboxy group of 4-hydroxyproline. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>[Mn]</smiles> <smiles>[Mn]</smiles> is manganese atom. It has the role of micronutrient . It has the role of Escherichia coli metabolite . It is also related to or classified as manganese group element atom .


The molecule <smiles>C1C=CC=[As]1</smiles> is that one of the three tautomers of arsole that has the double bonds at positions 1 and 3. It is a tautomer of a 3H-arsole and a 1H-arsole.


The molecule <smiles>CC1C2CC2(CC1=O)C(C)C</smiles> is a thujane monoterpenoid that is thujane substituted by an oxo group at position 3. It has a role as a plant metabolite. It is a thujane monoterpenoid and a cyclic terpene ketone.


The molecule <smiles>[O-]c1cc2CC[n+]3cc4cc5OCOc5cc4c(c1)c23</smiles> <smiles>[O-]c1cc2CC[n+]3cc4cc5OCOc5cc4c(c1)c23</smiles> is ungeremine. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=C(OC)C(OC)=C(OC)C=C3</smiles> <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=C(OC)C(OC)=C(OC)C=C3</smiles> is 7-Hydroxy-2',3',4'-trimethoxyisoflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3NC(=O)C(C)=C/3CC)c(C)c2CCC(O)=O)\C(CCC(O)=O)=C1C</smiles> <smiles>CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3NC(=O)C(C)=C/3CC)c(C)c2CCC(O)=O)\C(CCC(O)=O)=C1C</smiles> is A bilin that consists of 3,18-diethyl-2,7,13,17-tetramethyl-1,19,22,24-tetrahydro-21H-biline-8,12-dipropanoic acid bearing two oxo substituents at positions 1 and 19. It is a conjugate acid of mesobiliverdin(2-) . It is also related to or classified as bilins .


The molecule <smiles>ClC(Cl)(Cl)C(=O)OCCCCCCCCCCCCCCCC</smiles> <smiles>ClC(Cl)(Cl)C(=O)OCCCCCCCCCCCCCCCC</smiles> is Hexadecyl trichloroacetate. Its functional parent is carboxylic acid . It is also related to or classified as organohalogen compound  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)COP(=O)(O)OCCCCCN)O[C@H](CO)C(=O)O)NC(=O)C)CO)O)O</smiles> is a synthetic disaccharide phosphate consisting of an alpha-D-GlcNAc-(1->3)-alpha-D-GlcNAc disaccharide linked glycosidically to O-2 of D-glyceric acid and connected to a 5-aminopentyl linker via a phospho group at O-6 of the reducing-end residue. Synthesized for immobilization on microarray surfaces and conjugation to carrier proteins as a potential vaccine candidate to protect from Clostridium difficile infections. It derives from a D-glyceric acid.


The molecule <smiles>C1[C@@H]([C@H]([C@H]([C@@H]1O)/C=C/[C@H](CCCCC)O[C@@H]2O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]2O)O)O)C/C=C\CCCC([O-])=O)O</smiles> <smiles>C1[C@@H]([C@H]([C@H]([C@@H]1O)/C=C/[C@H](CCCCC)O[C@@H]2O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]2O)O)O)C/C=C\CCCC([O-])=O)O</smiles> is major microspecies at pH 7.3. Its functional parent is 8-epi-prostaglandin F2alpha(1-) . It is also related to or classified as F2-isoprostane , glucosiduronic acid , prostaglandin carboxylic acid anion .


The molecule <smiles>COc1ccn(C)c(=O)c1C(O)=O</smiles> <smiles>COc1ccn(C)c(=O)c1C(O)=O</smiles> is 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid. Its functional parent is nicotinic acid . It is a conjugate acid of 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate . It is also related to or classified as methylpyridines , pyridone .


The molecule <smiles>CC1=CC2=C3C(=C1C)C(CCN3C4C(=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl-FMNH2; major species at pH 7.3. It is a conjugate base of a prenyl-FMNH2.


The molecule <smiles>NCCC(O)CC(N)C(O)=O</smiles> <smiles>NCCC(O)CC(N)C(O)=O</smiles> is A  hydroxylysine that is lysine substituted by a hydroxy group at position 4. It is also related to or classified as hydroxylysine .


The molecule <smiles>C(CCCCCCC/C=C\C=C\C(CCCCC)O)(=O)O</smiles> <smiles>C(CCCCCCC/C=C\C=C\C(CCCCC)O)(=O)O</smiles> is A HODE that consists of 9Z,11E-octadecadienoic acid carrying a 13-hydroxy substituent. It has the role of metabolite . It is a conjugate acid of 13-HODE(1-) . It is also related to or classified as HODE .


The molecule <smiles>CSCCCC[C@@H](C(=O)[O-])N(O)O</smiles> is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-dihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxydihomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-dihomomethionine.


The molecule <smiles>COC1=C(C=C2[C@@H]([NH2+]CCC2=C1)CC3=CC=C(C=C3)O)O</smiles> is conjugate acid of (S)-coclaurine arising from protonation of the isoquinoline nitrogen. It is a conjugate acid of a (S)-coclaurine.


The molecule <smiles>C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)S)[S-])OP(=O)([O-])[O-]</smiles> is the trianion of molybdopterin obtained by deprotonation of the phosphate and 7-SH groups; major species at pH 7.3. It is a conjugate base of a molybdopterin.


The molecule <smiles>NC[C@@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> <smiles>NC[C@@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is A hexosamine that is beta-L-idopyranose in which the hydroxy groups at positions 2 and 6 are replaced by amino groups. Its functional parent is beta-L-idopyranose . It is also related to or classified as hexosamine  .


The molecule <smiles>[Na-]</smiles> <smiles>[Na-]</smiles> is natride. It is also related to or classified as monoatomic monoanion  . It is also related to or classified as elemental sodium .


The molecule <smiles>CN(C)CCCC[C@@H](C(=O)O)N</smiles> is an L-lysine derivative comprising L-lysine having two methyl substituents attached to the side-chain amino group. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>S([C@]1(NC(=O)[C@](SC)(CC2=CC=CC=C2)NC1=O)CC3=C(O)C=CC=C3)C</smiles> <smiles>S([C@]1(NC(=O)[C@](SC)(CC2=CC=CC=C2)NC1=O)CC3=C(O)C=CC=C3)C</smiles> is Eutypellazine J. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=CC2O)C3=C(O)C=C(OC)C=C3</smiles> <smiles>O1C(CC(=O)C=2C1=CC(OC)=CC2O)C3=C(O)C=C(OC)C=C3</smiles> is Artocarpanone A. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCC(O)\C=C\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CCCCCC(O)\C=C\C=C/CCCCCCCC([O-])=O</smiles> is A HODE(1-) that is the conjugate base of 13-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is linoleate . It is also related to or classified as HODE(1-) .


The molecule <smiles>CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC</smiles> is a member of the class of isoindoles that is isoindole-1,3-dione substituted at position 4 by an acetamido group and at position 1 by a 1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl group. Used for treatment of psoriatic arthritis. It has a role as a phosphodiesterase IV inhibitor and a non-steroidal anti-inflammatory drug. It is an aromatic ether, a N-acetylarylamine, a sulfone and a member of phthalimides.


The molecule <smiles>COC1=C(C(=CC=C1)OC)C(=O)NNC(=O)C2=CC=CC=C2O</smiles> is a carbohydrazide. It has a role as an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It derives from a benzohydrazide.


The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O</smiles> is an arabinonic acid. It is a conjugate acid of a D-arabinonate. It is an enantiomer of a L-arabinonic acid.


The molecule <smiles>CCCCC(C)CC(C)CC(C)C</smiles> <smiles>CCCCC(C)CC(C)CC(C)C</smiles> is an alkane that is decane substituted by a methyl group at positions 2,4 and 6. It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of bacterial metabolite . It has the role of human metabolite .  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>C12N(C(NC(C1(C)C3(C2N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)COP(=O)(O)O)C)=O)=O)[C@@H]5O[C@@H]([C@H](C5)O)COP(=O)(O)O</smiles> <smiles>C12N(C(NC(C1(C)C3(C2N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)COP(=O)(O)O)C)=O)=O)[C@@H]5O[C@@H]([C@H](C5)O)COP(=O)(O)O</smiles> is A cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of thymidine 5'-monophosphate. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as cyclobutadipyrimidine bis(deoxyribonucleotide) .


The molecule <smiles>[H][C@]12CC[C@H](C)[C@@]1([H])[C@H](O)OC=C2C</smiles> <smiles>[H][C@]12CC[C@H](C)[C@@]1([H])[C@H](O)OC=C2C</smiles> is an iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted by methyl groups at positions 4 and 7 and a hydroxy group at position 1 (the 1R,4aS,7S,7aR-stereoisomer). It has the role of plant metabolite . It is also related to or classified as lactol  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>C[C@@H]([C@H](C(=O)O)N)O</smiles> is an optically active form of threonine having D-configuration. It has a role as a Saccharomyces cerevisiae metabolite. It is a threonine and a D-alpha-amino acid. It is a conjugate base of a D-threoninium. It is a conjugate acid of a D-threoninate. It is an enantiomer of a L-threonine. It is a tautomer of a D-threonine zwitterion.


The molecule <smiles>C1=CC=C(C=C1)/C=C\\C2=CC=C(C=C2)NC(=O)CCCC(=O)O</smiles> is a stilbenoid obtained by formal condensation of the amino group of (Z)-4-aminostilbene with one of the carboxy groups of glutaric acid. It is a stilbenoid, a monocarboxylic acid and a dicarboxylic acid monoamide.


The molecule <smiles>OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O</smiles> <smiles>OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O</smiles> is A maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It has the role of antibacterial agent . It has the role of Escherichia coli metabolite . It is also related to or classified as maltotetraose tetrasaccharide .


The molecule <smiles>FC1(F)\C(=C\C=C/2\[C@H]3[C@@]([C@H](CC3)[C@@H](CCCC(O)(C)C)C)(CCC2)C)\C([C@@H](O)C[C@@H]1O)=C</smiles> <smiles>FC1(F)\C(=C\C=C/2\[C@H]3[C@@]([C@H](CC3)[C@@H](CCCC(O)(C)C)C)(CCC2)C)\C([C@@H](O)C[C@@H]1O)=C</smiles> is 4,4-difluoro-1alpha,25-dihydroxyvitamin d3 / 4,4-difluoro-1alpha,25-dihydroxycholecalciferol. It is also related to or classified as organic molecular entity .


The molecule <smiles>S([C@]1(NC(=O)/C(=C/C2=CC=CC=C2)/NC1=O)CC3=C(O)C=CC=C3)C</smiles> <smiles>S([C@]1(NC(=O)/C(=C/C2=CC=CC=C2)/NC1=O)CC3=C(O)C=CC=C3)C</smiles> is Eutypellazine I. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>N(C1=C(C=C(C=C1)OC)OC)(C=2C=C(NC3=CC=C(C=C3)N4CCN(CC4)C)N=CN2)C(NC5=C(C=CC=C5C)C)=O</smiles> <smiles>N(C1=C(C=C(C=C1)OC)OC)(C=2C=C(NC3=CC=C(C=C3)N4CCN(CC4)C)N=CN2)C(NC5=C(C=CC=C5C)C)=O</smiles> is A member of the class of phenylureas that is a potent inhibitor of salt-inducible kinase 2, a potential target protein for therapy in ovarian cancer. It has the role of salt-inducible kinase 2 inhibitor . It has the role of antineoplastic agent . It is also related to or classified as phenylureas , aminopyrimidine , N-alkylpiperazine , N-arylpiperazine , secondary amino compound , dimethoxybenzene .


The molecule <smiles>CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a butyl group at position 2 and a 4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl group at position 3. It is a cardiovascular drug used for the treatment of cardiac dysrhythmias. It has a role as a cardiovascular drug. It is a member of 1-benzofurans, an organoiodine compound, an aromatic ketone and a tertiary amino compound.


The molecule <smiles>C1CC1(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid consisting of cyclopropane having amino and carboxy substituents both at the 1-position. It has a role as a plant metabolite and a member of ethylene releasers. It is a monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a cyclopropanecarboxylic acid. It is a conjugate acid of a 1-aminocyclopropanecarboxylate. It is a tautomer of a 1-aminocyclopropanecarboxylic acid zwitterion.


The molecule <smiles>C1[C@@H](CN[C@@H]1C(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O[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</smiles> is an O(4)-glycosyl-L-hydroxyproline that is cis-L-hydroxylproline glycosylated by a beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf moiety It is a trisaccharide derivative, an O(4)-glycosyl-L-hydroxyproline, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It derives from a cis-4-hydroxy-L-proline. It is a tautomer of a 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp zwitterion.


The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)C(\C)=C\C)[C@]1(OC(=O)CCCCCCCCC)[C@@]2([H])C1(C)C</smiles> <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)C(\C)=C\C)[C@]1(OC(=O)CCCCCCCCC)[C@@]2([H])C1(C)C</smiles> is phorbol 13-decanoate 12-tiglate. It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as decanoate ester  . It is also related to or classified as phorbol ester .


The molecule <smiles>C/C=C\\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C</smiles> is a pyrrolizine alkaloid that is seneciphylline in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a pyrrolizine alkaloid and an acetate ester. It derives from a seneciphylline.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C</smiles> is campest-4-en-3-one. It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 3-oxo steroid  .


The molecule <smiles>O1CC(C2=C(OC)C=C(O)C=C2)C(=O)C3=C1C=C(O)C=C3OC</smiles> <smiles>O1CC(C2=C(OC)C=C(O)C=C2)C(=O)C3=C1C=C(O)C=C3OC</smiles> is 4',7-Dihydroxy-2',5-dimethoxyisoflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(=O)CCCCCCC\C=C\C=C\CCCCCC</smiles> <smiles>OC(=O)CCCCCCC\C=C\C=C\CCCCCC</smiles> is an octadeca-9,11-dienoic acid having 9-trans,11-trans-stereochemistry. It has the role of antineoplastic agent . It has the role of antiatherogenic agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of bacterial xenobiotic metabolite . It has the role of human metabolite . It is a conjugate acid of (9E,11E)-octadecadienoate . It is also related to or classified as octadeca-9,11-dienoic acid  .


The molecule <smiles>CCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A monocarboxylic acid amide that is the butyl amide derivative of adenosine 5'-carboxylic acid.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as adenosines .


The molecule <smiles>OC(=O)[C@@H](NC(=O)CC1=CC=CC=C1)CC2=CC=CC=C2</smiles> <smiles>OC(=O)[C@@H](NC(=O)CC1=CC=CC=C1)CC2=CC=CC=C2</smiles> is N-phenylacetylphenylalanine. Its functional parent is L-phenylalanine . It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>c1ccc2cc3cc4ccccc4cc3cc2c1</smiles> <smiles>c1ccc2cc3cc4ccccc4cc3cc2c1</smiles> is an acene that consists of four ortho-fused benzene rings in a rectilinear arrangement. It is also related to or classified as acene  . It is also related to or classified as tetracenes .


The molecule <smiles>CC[C@H]1C[C@H](C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)C)O)CC)C)/C)C</smiles> is a macrolide antibiotic that is tylactone having a beta-D-mycaminosyl residue attached at position 5. It has a role as a metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a tylactone. It is a conjugate base of a 5-O-beta-D-mycaminosyltylactone(1+).


The molecule <smiles>C1C2=C(C3=CC=CC=C31)C(=C(C=C2)O)O</smiles> is a member of the class of hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 3 and 4. It has a role as a mouse metabolite.


The molecule <smiles>CC(=O)N[C@@H](CCCC(O)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CCCC(O)=O)C(O)=O</smiles> is an N-acetyl-L-amino acid consisting of L-2-aminoadipic acid carrying an N-acetyl substituent. It has the role of human metabolite . It is a conjugate acid of N-acetyl-L-2-aminoadipate(2-) . It is also related to or classified as N-acyl-L-amino acid .


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


The molecule <smiles>C1=C(/C=C/C(O)=O)C=CC(O)=C1O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO</smiles> <smiles>C1=C(/C=C/C(O)=O)C=CC(O)=C1O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO</smiles> is A hydroxycinnamic acid that is trans-caffeic acid in which the phenolic hydroxy group at position 3 has been converted into its beta-D-glucoside. It has the role of plant metabolite . Its functional parent is trans-caffeic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as hydroxycinnamic acid , monosaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is a ceramide that is the N-tetracosanoyl derivative of eicosasphinganine. It is a C20 dihydroceramide, a Cer(d44:0) and a N-(very-long-chain fatty acyl)-sphingoid base.


The molecule <smiles>CCCCCCCC(=O)C(C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(C)C)C(N)=O</smiles> <smiles>CCCCCCCC(=O)C(C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(C)C)C(N)=O</smiles> is Majusculamide A/B. It has the role of metabolite . It is also related to or classified as amino acid amide .


The molecule <smiles>CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1</smiles> <smiles>CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1</smiles> is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, 1-benzyl-D-histidyl, leucyl, arginyl, and N-ethylprolinamide residues joined in sequence. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant (particularly as the diacetate salt) for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has the role of antineoplastic agent . It has the role of gonadotropin releasing hormone agonist . It is also related to or classified as oligopeptide  .


The molecule <smiles>CCCCCC/C=C/C=C(/CCCCCCCC(=O)O)\OO</smiles> <smiles>CCCCCC/C=C/C=C(/CCCCCCCC(=O)O)\OO</smiles> is A hydroperoxy fatty acid that is (9E,11E)-octadeca-9,11-dienoic acid carrying a hydroperoxy group at position 9. Its functional parent is (9E,11E)-octadecadienoic acid . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroperoxy polyunsaturated fatty acid  .


The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC5[C@H](N4C2=O)[C@@H](O)CCC5=O)[C@@H]6[C@@H](O)C=C[C@H]1[C@]6(O)C3</smiles> <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC5[C@H](N4C2=O)[C@@H](O)CCC5=O)[C@@H]6[C@@H](O)C=C[C@H]1[C@]6(O)C3</smiles> is Eutypellazine H. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(C=1N(C=NC1)C)[C@@H]2[C@@H](C(=O)OC2)CC.Cl</smiles> <smiles>C(C=1N(C=NC1)C)[C@@H]2[C@@H](C(=O)OC2)CC.Cl</smiles> is the hydrochloride salt of (+)-pilocarpine,  a medication used to treat increased pressure inside the eye and dry mouth. It is also related to or classified as hydrochloride .


The molecule <smiles>C=1(O)C2=C(C(C3=C(C=CC=C3OC)C2=O)=O)C(O)=C4C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)([C@H](CO)O)O</smiles> <smiles>C=1(O)C2=C(C(C3=C(C=CC=C3OC)C2=O)=O)C(O)=C4C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)([C@H](CO)O)O</smiles> is A member of the class of tetracenequinones that is the major metabolite of the anthracycline doxorubicin, a chemotherapeutic agent effective against a broad range of malignant neoplasms. It is thought to exhibit cardiotoxic properties. It has the role of drug metabolite . It has the role of cardiotoxic agent .   It is also related to or classified as phenols  . It is also related to or classified as p-quinones , polyol , deoxy hexoside , aromatic ether , aminoglycoside , anthracycline antibiotic , tetracenequinones .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of thymidine 5'-diphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dTDP.


The molecule <smiles>CC(=O)OC[C@@H](C(=O)O)N</smiles> is an acetyl-L-serine where the acetyl group is attached to the side-chain oxygen. It is an intermediate in the biosynthesis of the amino acid cysteine in bacteria. It has a role as a bacterial metabolite and a Saccharomyces cerevisiae metabolite. It is an acetate ester and an acetyl-L-serine. It is a tautomer of an O-acetyl-L-serine zwitterion.


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)COC(=O)C(C)(C)C)C)O)Cl)C)F</smiles> is the 21-O-pivalate ester of clocortolone. It is used for the relief of inflammatory and pruritic (itching) skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a glucocorticoid, an 11beta-hydroxy steroid, a pivalate ester, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a clocortolone.


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CCC(=O)C2</smiles> is A brassinosteroid that is 5alpha-campestane bearing an oxo substituent at position 3. It has the role of plant metabolite . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as C28-steroid  . It is also related to or classified as brassinosteroid .


The molecule <smiles>C1CNCC(C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3</smiles> <smiles>C1CNCC(C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3</smiles> is A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1 and two hydroxy substituents at positions 7 and 8. It is also related to or classified as catechols  . It is also related to or classified as benzazepine  . It is also related to or classified as secondary amino compound .


The molecule <smiles>O[C@@H]1C\C(=C\C=C/2\[C@H]3[C@](CCC2)(C(=CC3)[C@@H](CC#CC(O)(C)C)C)C)\C(CC1)=C</smiles> <smiles>O[C@@H]1C\C(=C\C=C/2\[C@H]3[C@](CCC2)(C(=CC3)[C@@H](CC#CC(O)(C)C)C)C)\C(CC1)=C</smiles> is 25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin d3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol. It is also related to or classified as organic molecular entity .


The molecule <smiles>[H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12</smiles> <smiles>[H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12</smiles> is A dicarboxylic acid dianion arising from deprotonation of both carboxylic acid groups of (6S)-5-formyltetrahydrofolic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide antibacterial with an oxazole substituent. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms. It has a role as an antibacterial drug and a drug allergen. It is a member of isoxazoles, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.


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)CC(N)=O</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)CC(N)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonamic acid. Its functional parent is malonamic acid . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CC(C)=C[C@@H]1[C@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C</smiles> <smiles>CC(C)=C[C@@H]1[C@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C</smiles> is (-)-cis-allethrin. Its functional parent is (-)-cis-chrysanthemic acid . It is also related to or classified as cis-allethrin .


The molecule <smiles>O[C@@H](C/C=C/CCCCC)/C=C/CC[C@@H](O)CC(=O)O</smiles> <smiles>O[C@@H](C/C=C/CCCCC)/C=C/CC[C@@H](O)CC(=O)O</smiles> is (3R,6E,8S,10E)-3,8-dihydroxyhexadeca-6,10-dienoic acid. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as polyunsaturated fatty acid , dihydroxy monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCC(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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyoctadecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 3-hydroxyoctadecanoic acid. It is a conjugate acid of a 3-hydroxyoctadecanoyl-CoA(4-).


The molecule <smiles>O=C(O)C(CC(=O)O[C@@H]([C@@H](OC(=O)CC(C(=O)O)CC(=O)O)C[C@H](CCCCCCCC[C@H](O)CN)C)[C@@H](CCCC)C)CC(=O)O</smiles> <smiles>O=C(O)C(CC(=O)O[C@@H]([C@@H](OC(=O)CC(C(=O)O)CC(=O)O)C[C@H](CCCCCCCC[C@H](O)CN)C)[C@@H](CCCC)C)CC(=O)O</smiles> is Fumonisin C4. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC</smiles> is an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide in which the ceramide N-acyl group is specified as (17Z)-hexacosenoyl. It has the role of human blood serum metabolite . It is also related to or classified as alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H](O3)COP(=O)(O)O)CO)N</smiles> is a nucleoside phosphate that is oxetanocin A in which the hydroxy of the hydroxymethyl group attached to the carbon bonded to the oxetane oxygen has been converted into the corresponding dihydrogen phosphate. It derives from an oxetanocin A. It is a conjugate base of an oxetanocin A 4-phosphate(2-).


The molecule <smiles>CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C</smiles> is a 3-oxo Delta(4)-steroid that is norethisterone in which the hydroxy group has been converted to its acetate ester. It has a role as a synthetic oral contraceptive and a progestin. It is a 3-oxo-Delta(4) steroid, a terminal acetylenic compound and an acetate ester. It derives from a norethisterone.


The molecule <smiles>C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (4R,12aS)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxylic acid with the amino group of 2,4-difluorobenzylamine. Used (as its sodium salt) for treatment of HIV-1. It has a role as a HIV-1 integrase inhibitor. It is an organofluorine compound, a monocarboxylic acid amide and an organic heterotricyclic compound. It is a conjugate acid of a dolutegravir(1-).


The molecule <smiles>O1C(CCC2=C1C=C(OC)C=C2)C=3C=C(OC)C(OC)=C(O)C3</smiles> <smiles>O1C(CCC2=C1C=C(OC)C=C2)C=3C=C(OC)C(OC)=C(O)C3</smiles> is 5'-Hydroxy-3',4',7-trimethoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O</smiles> is a beta-D-glucosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a docosanoic acid and a sphinga-4E,14Z-dienine.


The molecule <smiles>OC=1C(=O)C=2C3=C(C=CC2C4=CC(OC)=C(O)C=C4)C=CC=C3C1</smiles> <smiles>OC=1C(=O)C=2C3=C(C=CC2C4=CC(OC)=C(O)C=C4)C=CC=C3C1</smiles> is Musanolone F. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>O=C(CC(=O)O)CC/C=C/[C@@H](C/C=C\CCCCC)O</smiles> <smiles>O=C(CC(=O)O)CC/C=C/[C@@H](C/C=C\CCCCC)O</smiles> is (6E,8R,10Z)-8-hydroxy-3-oxohexadeca-6,10-dienoic acid.  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid , oxo fatty acid .


The molecule <smiles>OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O</smiles> is uDP-sugar having 3-keto-alpha-D-glucose as the sugar component. Its functional parent is 3-dehydro-D-glucose . It is a conjugate acid of UDP-3-keto-alpha-D-glucose(2-) . It is also related to or classified as UDP-sugar  . It is also related to or classified as secondary alpha-hydroxy ketone  .


The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC5[C@H](N4C2=O)[C@@H](O)CCC5=O)[C@@H]6[C@H]([C@H]1C[C@H](O)[C@@H]6C3)O</smiles> <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC5[C@H](N4C2=O)[C@@H](O)CCC5=O)[C@@H]6[C@H]([C@H]1C[C@H](O)[C@@H]6C3)O</smiles> is Eutypellazine G. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4O)C=C6C(=C5O)C(CC(O6)(C)O)=O)OC)OC</smiles> <smiles>C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4O)C=C6C(=C5O)C(CC(O6)(C)O)=O)OC)OC</smiles> is A dimeric naphtho-gamma-pyrone with formula C31H28O12, originally isolated from Aspergillus niger. It has the role of marine metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as polyphenol , aromatic ether , cyclic hemiketal , biaryl , naphtho-gamma-pyrone , aromatic ketone , cyclic ketone .


The molecule <smiles>COCCOC1=CN=C(N=C1)NS(=O)(=O)C2=CC=CC=C2</smiles> is a sulfonamide that is N-(pyrimidin-2-yl)benzenesulfonamide which is substituted at position 5 of the pyrimidine ring by a 2-methoxyethoxy group. It is a hypoglycemic drug used for the treatment of diabetes mellitus. It has a role as a hypoglycemic agent. It is a member of pyrimidines, a sulfonamide and a diether. It is a conjugate acid of a glymidine(1-).


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=O)C)/C</smiles> is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 13-position. It is an apo carotenoid and an enone.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. 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](CCC[NH3+])C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](CCC[NH3+])C([O-])=O</smiles> is an amino acid zwitterion of N(2)-acetyl-L-ornithine arising from migration of a proton from the carboxy group to the epsilon-amino group; major species at pH 7.3. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCO/C=C/1\\C(=O)OC(=N1)C2=CC=CO2</smiles> is a 1,3-oxazole compound having a 2-furyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is a gamma-lactone and a member of 1,3-oxazoles.


The molecule <smiles>O[C@@H](/C=C/C=C/C(=O)O)C/C=C\CCCCC</smiles> <smiles>O[C@@H](/C=C/C=C/C(=O)O)C/C=C\CCCCC</smiles> is A hydroxy polyunsaturated fatty acid that is (2E,4E,8Z)-tetradeca-2,4,8-trienoic acid which is carrying a hydroxy group at the 6R-position.  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , straight-chain fatty acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C12NC(NC(C1(C)C3(C2NC(NC3=O)=O)C)=O)=O</smiles> <smiles>C12NC(NC(C1(C)C3(C2NC(NC3=O)=O)C)=O)=O</smiles> is A member of the class of cyclobutadipyrimidines that is hexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone carrying two additional methyl substituents at positions 4a and 4b. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as cyclobutadipyrimidine .


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


The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC5[C@H](N4C2=O)[C@@H](O)CCC5=O)[C@@H]6[C@H]([C@H]1CC(=O)[C@@H]6C3)O</smiles> <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC5[C@H](N4C2=O)[C@@H](O)CCC5=O)[C@@H]6[C@H]([C@H]1CC(=O)[C@@H]6C3)O</smiles> is Eutypellazine F. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=1(C(=CC(=CC1Cl)O)Cl)[O-]</smiles> <smiles>C=1(C(=CC(=CC1Cl)O)Cl)[O-]</smiles> is A phenolate anion that is 2,6-dichlorohydroquinone in which the hydroxy group that is ortho to both of the chlorines has been deprotonated. The major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)NS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@H]4C(=O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O</smiles> is a heparin pentasaccharide resulting from the hydrolysis of the O-methyl group of fondaparinux. It has a role as an anticoagulant. It is an oligosaccharide sulfate, an amino pentasaccharide and a heparin pentasaccharide.


The molecule <smiles>COC1=C(O)C=CC(=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O</smiles> <smiles>COC1=C(O)C=CC(=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O</smiles> is A tetrahydroxyflavanone that is taxifolin in which the hydroxy group at position 3' is substituted by a methoxy group. It is a metabolite of taxifolin. It has the role of plant metabolite . It has the role of rat metabolite . Its functional parent is taxifolin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as 3'-methoxyflavanones  . It is also related to or classified as secondary alpha-hydroxy ketone  .   It is also related to or classified as dihydroflavonols  . It is also related to or classified as monomethoxyflavanone , tetrahydroxyflavanone .


The molecule <smiles>C=1(C=2C(C=C(C1)OC)=CC(=C3C2OC(=CC3=O)C)O)OC</smiles> <smiles>C=1(C=2C(C=C(C1)OC)=CC(=C3C2OC(=CC3=O)C)O)OC</smiles> is A naphtho-gamma-pyrone that is 4H-naphtho[1,2-b]pyran-4-one carrying a methyl substituent at position2, a hydroxy substituent at position 5 and two methoxy substotuents at positions 8 and 10. Originally isolated from Aspergillus niger. It has the role of antiviral agent . It has the role of acyl-CoA:cholesterol acyltransferase 2 inhibitor . It has the role of marine metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , naphtho-gamma-pyrone .


The molecule <smiles>CC(=O)NC(CCC(=O)N)C(=O)O</smiles> is a glutamine derivative with an acetyl group bound at the alpha-amino group. It has a role as a human urinary metabolite. It is a N-acetyl-amino acid and a N(2)-acylglutamine.


The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](/C(=C\\C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)/C)OC(=O)/C=C/C4=CC=CC=C4)O</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a cinnamate ester, a lathyrane diterpenoid and a tertiary alpha-hydroxy ketone.


The molecule <smiles>O=C/1N[C@@](OC)(C(=O)N\C1=C/C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)C</smiles> <smiles>O=C/1N[C@@](OC)(C(=O)N\C1=C/C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)C</smiles> is Variecolorin H. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O[C@H]1C[C@H](CC[C@@H]1c1ccc(cc1)C(=O)NCCCC(O)=O)c1ccccc1</smiles> <smiles>O[C@H]1C[C@H](CC[C@@H]1c1ccc(cc1)C(=O)NCCCC(O)=O)c1ccccc1</smiles> is A gamma-aminobutyric acid (GABA)-based hapten where a 4-substituted benzoyl group is attached to nitrogen. It has the role of hapten . Its functional parent is gamma-aminobutyric acid . It is also related to or classified as N-acyl-gamma-aminobutyric acid  . It is also related to or classified as cyclohexanols , monocarboxylic acid .


The molecule <smiles>C[C@@H](C(=O)c1ccc(cc1)N(C)C)\C=C(C)\C=C\C(=O)NO</smiles> <smiles>C[C@@H](C(=O)c1ccc(cc1)N(C)C)\C=C(C)\C=C\C(=O)NO</smiles> is trichostatin A. It has the role of geroprotector . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of bacterial metabolite . Its functional parent is (R)-trichostatic acid .  It is also related to or classified as trichostatin  . It is also related to or classified as hydroxamic acid , antibiotic antifungal agent .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a disaccharide that is beta-D-galactopyranose in which the hydroxy group at position 3 has been has been converted into the corresponding alpha-D-glucopyranoside. It is an alpha-D-glucoside, an alpha-D-Glcp-(1->3)-D-Galp and a glycosylgalactose. It derives from a beta-D-galactose.


The molecule <smiles>CCCCC\C=C\C=C\C=C\C1=C(CO)C(O)=CC=C1O</smiles> <smiles>CCCCC\C=C\C=C\C=C\C1=C(CO)C(O)=CC=C1O</smiles> is an aromatic primary alcohol that is phenol in which the hydrogens at positions 2, 3 and 4 are replaced by hydroxymethyl, (1E,3E,5E)-undeca-1,3,5-trien-1-yl, and hydroxy groups, respectively.  It is also related to or classified as polyketide  .  It is also related to or classified as aromatic primary alcohol  .  It is also related to or classified as phenols  . It is also related to or classified as hydroxybenzyl alcohol , triol , olefinic compound .


The molecule <smiles>O[C@H](CCC(=O)O)C/C=C\CCCCC</smiles> <smiles>O[C@H](CCC(=O)O)C/C=C\CCCCC</smiles> is (4R,6Z)-4-hydroxydodec-6-enoic acid.  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid , hydroxy fatty acid .


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@H](N3C1=O)[C@@H](O)C=CC4=O)[C@@H]5[C@@H](O)C=CC=C5C2)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@H](N3C1=O)[C@@H](O)C=CC4=O)[C@@H]5[C@@H](O)C=CC=C5C2)C</smiles> is Eutypellazine E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCC(=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)O)O)O)OC(=O)CCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as butanoyl. It is a 1-phosphatidyl-1D-myo-inositol 5-phosphate and a butyrate ester. It derives from a butyric acid. It is a conjugate acid of a 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)(3-).


The molecule <smiles>CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O</smiles> is a hydroxypregnenolone carrying an alpha-hydroxy group at position 17. It has a role as a human metabolite and a mouse metabolite. It is a hydroxypregnenolone, a 3beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3beta-hydroxy-Delta(5)-steroid, a 17alpha-hydroxy-C21-steroid and a tertiary alpha-hydroxy ketone.


The molecule <smiles>N#CCc1ccccc1</smiles> <smiles>N#CCc1ccccc1</smiles> is A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group. It has the role of pheromone . It has the role of animal metabolite . Its functional parent is acetonitrile . It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>O=C1OC(C2=CC[C@@]3([C@@]4(C2=C1)[C@@]5(O[C@]6(O)[C@@](C4)(C)C([C@@]37C(=O)O[C@H]([C@]76O5)C)=C)C)C)(C)C</smiles> <smiles>O=C1OC(C2=CC[C@@]3([C@@]4(C2=C1)[C@@]5(O[C@]6(O)[C@@](C4)(C)C([C@@]37C(=O)O[C@H]([C@]76O5)C)=C)C)C)(C)C</smiles> is Dhilirolide J. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O</smiles> <smiles>OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O</smiles> is A maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It has the role of Escherichia coli metabolite . It is also related to or classified as maltohexaose hexasaccharide .


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


The molecule <smiles>CN(CC(=O)N[C@@H](CCC(=O)N)C(=O)O)C1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a dipeptide consisting of sarcosine (1-methylglycine) substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.


The molecule <smiles>C=1(C(=C(C=C(C1Cl)O)Cl)[O-])Cl</smiles> <smiles>C=1(C(=C(C=C(C1Cl)O)Cl)[O-])Cl</smiles> is A phenolate anion that is 2,3,5-trichlorobenzene-1,4-diol in which the hydroxy group that is ortho- to two chlorines has undergone deprotonation. The major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>[H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12</smiles> <smiles>[H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12</smiles> is the pharmacologically active (6S)-stereoisomer of 5-formyltetrahydrofolic acid. It has the role of metabolite . It has the role of antineoplastic agent . It is a conjugate acid of (6S)-5-formyltetrahydrofolate(2-) . It is also related to or classified as 5-formyltetrahydrofolic acid  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CO)N)O)N</smiles> is an L-serine derivative that is the ester obtained by formal condensation of the carboxy group of L-serine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-serine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>C1=CC=CC=C1S(CCC2=CC3=C(C=C2)NC=C3C[C@@H]4N(CCC4)C)(=O)=O</smiles> <smiles>C1=CC=CC=C1S(CCC2=CC3=C(C=C2)NC=C3C[C@@H]4N(CCC4)C)(=O)=O</smiles> is an N-alkylpyrrolidine, that is N-methylpyrrolidine in which the pro-R hydrogen at position 2 is replaced by a {5-[2-(phenylsulfonyl)ethyl]-1H-indol-3-yl}methyl group. It has the role of non-steroidal anti-inflammatory drug . It has the role of serotonergic agonist . It has the role of vasoconstrictor agent .  It is also related to or classified as sulfone  . It is also related to or classified as indoles , N-alkylpyrrolidine .


The molecule <smiles>[H][C@]12C[C@]3(C)CCC[C@@]1(C[C@@]1(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]21[H])C3=C</smiles> <smiles>[H][C@]12C[C@]3(C)CCC[C@@]1(C[C@@]1(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]21[H])C3=C</smiles> is A sesterterpene produced in the bacterium Streptomyces subrutilus. It has the role of bacterial metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as carbopentacyclic compound , polycyclic olefin .


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@@H]4[C@H](N3C1=O)[C@@H](O)CCC4=O)[C@@H]5[C@@H](O)C=CC=C5C2)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@@H]4[C@H](N3C1=O)[C@@H](O)CCC4=O)[C@@H]5[C@@H](O)C=CC=C5C2)C</smiles> is Eutypellazine D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C=2C=C3C(=CC2OC)C=CN=C3C(=O)C4=CC=C(OC=5C=C(CC6N(CCC=7C6=C1C(OC)=C(OC)C7)C)C=CC5OC)C=C4</smiles> <smiles>O1C=2C=C3C(=CC2OC)C=CN=C3C(=O)C4=CC=C(OC=5C=C(CC6N(CCC=7C6=C1C(OC)=C(OC)C7)C)C=CC5OC)C=C4</smiles> is A bisbenzylisoquinoline alkaloid that is 1',2',3',4'-tetradehydroberbaman which has been substituted by a methyl group at position 2, methoxy groups at positions 6, 6', 7, and 12, and an oxo group at the 15' position. Isolated from Stephania tetrandra. It has the role of plant metabolite .   It is also related to or classified as macrocycle  . It is also related to or classified as bisbenzylisoquinoline alkaloid , aromatic ether .


The molecule <smiles>C#C[C@@H](/C=C/CCCCCCCCC/C=C\\CCCC/C=C\\CCCCC/C=C/[C@H](C#C)O)O</smiles> is an enyne that is (4E,11Z,17Z,28E)-dotriaconta-4,11,17,28-tetraene-1,31-diyne substituted by hydroxy groups at positions 3 and 30 (the 3R,30R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.


The molecule <smiles>CC(=O)/C=C/C1=CC=CC=C1</smiles> is the trans-isomer of benzylideneacetone. It acts as an inhibitor of the enzyme phospholipase A2 (EC 3.1.1.4) of insects like diamond back moth. It has a role as a flavouring agent, a fragrance, a bacterial metabolite and an EC 3.1.1.4 (phospholipase A2) inhibitor.


The molecule <smiles>[C@H]1(C=2C3=C(C(C(C4=CC=C(O)C=C4)=CO3)=O)C=CC2[O-])[C@@H](C([C@H](O)[C@@H](CO)O1)=O)O</smiles> <smiles>[C@H]1(C=2C3=C(C(C(C4=CC=C(O)C=C4)=CO3)=O)C=CC2[O-])[C@@H](C([C@H](O)[C@@H](CO)O1)=O)O</smiles> is major microspecies at pH 7.3. Its functional parent is puerarin(1-) . It is also related to or classified as phenolate anion .


The molecule <smiles>CC[C@H](C)CC\C=C\C=C(/C)[C@@H](O)C\C=C\C=C\C(=O)O[C@@H]1[C@@H](O)[C@@]2(OCc3cc(O)cc(O)c23)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)\C=C\C=C/C=C/C(O)CC)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC[C@H](C)CC\C=C\C=C(/C)[C@@H](O)C\C=C\C=C\C(=O)O[C@@H]1[C@@H](O)[C@@]2(OCc3cc(O)cc(O)c23)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)\C=C\C=C/C=C/C(O)CC)[C@H](O)[C@H](O)[C@H]1O</smiles> is A papulacandin that is papulacandin A in which the (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position is replaced by a (2E,4Z,6E)-8-hydroxydeca-2,4,6-trienoyl chain. It is the major carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has the role of metabolite . It has the role of antifungal agent . Its functional parent is alpha-lactose . It is also related to or classified as organic heterotricyclic compound , disaccharide derivative , papulacandin .


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)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(O)=O)C(=O)C1=CC=CC=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)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(O)=O)C(=O)C1=CC=CC=C1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-2-benzoylsuccinic acid. It is a conjugate acid of (S)-2-benzoylsuccinyl-CoA(5-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>[H]OP([O-])(=O)O[H]</smiles> <smiles>[H]OP([O-])(=O)O[H]</smiles> is A monovalent inorganic anion that consists of phosphoric acid in which one of the three OH groups has been deprotonated. It is a conjugate acid of hydrogenphosphate . It is also related to or classified as phosphate ion , monovalent inorganic anion .


The molecule <smiles>CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O</smiles> is ergotaman bearing a hydroxy group at the 12' position, isopropyl groups at the 2' and 5'alpha positions, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. It derives from a hydride of an ergotaman.


The molecule <smiles>C[NH2+]CC(O)c1ccc(O)cc1</smiles> <smiles>C[NH2+]CC(O)c1ccc(O)cc1</smiles> is conjugate acid of synephrine. It is a conjugate acid of synephrine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@H](\C=C(C)\C=C\C(=O)NO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c1ccc(cc1)N(C)C</smiles> <smiles>C[C@H](\C=C(C)\C=C\C(=O)NO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c1ccc(cc1)N(C)C</smiles> is trichostatin D. Its functional parent is trichostatin A . It is also related to or classified as trichostatin  . It is also related to or classified as O-amino sugar .


The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC=5[C@H](N4C2=O)[C@@H](O)C=CC5)[C@H]6[C@@H](C3)C([C@@H]1C[C@@H]6O)=O</smiles> <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC=5[C@H](N4C2=O)[C@@H](O)C=CC5)[C@H]6[C@@H](C3)C([C@@H]1C[C@@H]6O)=O</smiles> is Eutypellazine C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(O)=O)[C@@H](O)C1=CC=CC=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)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(O)=O)[C@@H](O)C1=CC=CC=C1</smiles> is A [hydroxy(phenyl)methyl]succinyl-CoA in which the [hydroxy(phenyl)methyl]succinic acid moiety adopts 1R,2S-configuration. It is a conjugate acid of (R,S)-[hydroxy(phenyl)methyl]succinyl-CoA(5-) . It is also related to or classified as [hydroxy(phenyl)methyl]succinyl-CoA  .


The molecule <smiles>C1[C@@H](O)C[C@]2([C@@](C1)(C)[C@]3(C[C@@H]([C@]4([C@]([C@]3([H])[C@@H](C2)O)(CC[C@]4([H])[C@@H](CCCC(C(=O)O)C)C)[H])C)O)[H])[H]</smiles> <smiles>C1[C@@H](O)C[C@]2([C@@](C1)(C)[C@]3(C[C@@H]([C@]4([C@]([C@]3([H])[C@@H](C2)O)(CC[C@]4([H])[C@@H](CCCC(C(=O)O)C)C)[H])C)O)[H])[H]</smiles> is 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholest-23-en-26-oic acid. It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 12alpha-hydroxy steroid .


The molecule <smiles>C1Cc2ccccc2C1</smiles> <smiles>C1Cc2ccccc2C1</smiles> is an ortho-fused bicyclic hydrocarbon consisting of a benzene ring fused to a cyclopentane ring; a high-boiling (176 (o)C) colourless liquid. It is also related to or classified as ortho-fused bicyclic hydrocarbon , indanes .


The molecule <smiles>C/C=C/C1=CC2=CC(=O)[C@@](C(=O)[C@]2([C@H](O1)O)O)(C)OC(=O)C3=C(C(=C(C=C3O)O)O)C</smiles> is an azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, hydroxy groups at positions 1 and 8a, a methyl group at position 7 and a (3,4,6-trihydroxy-2-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has a role as an antiviral agent and a Penicillium metabolite. It is an azaphilone, a benzoate ester, an enone, a member of isochromenes, a polyketide and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)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)COS(=O)(=O)O)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)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H](C=C(O8)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O</smiles> is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-triphosphate(4-) resulting from deprotonation of the triphosphate OH groups of 2'-deoxyuridine-5'-triphosphate (dUTP). It is a conjugate base of a dUTP(3-).


The molecule <smiles>[H][C@@]12Cc3cn(C)c4cccc(c34)[C@]1(C[C@@H](COC(=O)c1cncc(Br)c1)CN2C)OC</smiles> <smiles>[H][C@@]12Cc3cn(C)c4cccc(c34)[C@]1(C[C@@H](COC(=O)c1cncc(Br)c1)CN2C)OC</smiles> is Nicergoline. It is also related to or classified as organonitrogen heterocyclic compound , organic heterotetracyclic compound .


The molecule <smiles>[Cl-].[N+]1(=C(SC2=C1C=C(C(C)=C2)C)/C=C(/C=C/3\N(C=4C=CC(/C=C/C5=CC=CC=C5)=CC4S3)CC)\CC)CC</smiles> <smiles>[Cl-].[N+]1(=C(SC2=C1C=C(C(C)=C2)C)/C=C(/C=C/3\N(C=4C=CC(/C=C/C5=CC=CC=C5)=CC4S3)CC)\CC)CC</smiles> is (2E)-3-Ethyl-2-[(2Z)-2-[[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazole;chloride. It has the role of anticoronaviral agent . It is also related to or classified as stilbenoid .


The molecule <smiles>C=1C2=C(C=CC=C2)C(=CC1)[C@H](NC(C=3C(=CC=C(C3)CNC)C)=O)C</smiles> <smiles>C=1C2=C(C=CC=C2)C(=CC1)[C@H](NC(C=3C(=CC=C(C3)CNC)C)=O)C</smiles> is 2-Methyl-5-(methylaminomethyl)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide. It has the role of anticoronaviral agent . It is also related to or classified as naphthalenes .


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(CCCCCCCC(=O)[O-])OO</smiles> is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is a conjugate base of a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid.


The molecule <smiles>C1[C@H]([C@@H]([C@@H]([C@H]1O)/C=C/[C@@H](CCCC([O-])=O)O)C/C=C\CCCCC)O</smiles> <smiles>C1[C@H]([C@@H]([C@@H]([C@H]1O)/C=C/[C@@H](CCCC([O-])=O)O)C/C=C\CCCCC)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as F2-isoprostane , prostaglandin carboxylic acid anion .


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)C[C@@H](C)C(C)CO</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)C[C@@H](C)C(C)CO</smiles> is makisterone B.  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as phytoecdysteroid , 26-hydroxy steroid , 20-hydroxy steroid , 2beta-hydroxy steroid , 14alpha-hydroxy steroid , 22-hydroxy steroid , 6-oxo steroid .


The molecule <smiles>C1CCOCC1</smiles> <smiles>C1CCOCC1</smiles> is A saturated organic heteromonocyclic parent that is cyclohexane in which one of the carbon atoms has been replaced by an oxygen atom. It is also related to or classified as saturated organic heteromonocyclic parent , oxanes .


The molecule <smiles>[Hg](C#[N+][O-])C#[N+][O-]</smiles> <smiles>[Hg](C#[N+][O-])C#[N+][O-]</smiles> is an organomercury compound that is the bis(N-oxide) of mercury(II) cyanide. It is a highly shock- and friction-sensitive explosive. It has the role of explosive . It is also related to or classified as organomercury compound .


The molecule <smiles>NC(Cc1cc(O)c(O)cc1O)C(O)=O</smiles> <smiles>NC(Cc1cc(O)c(O)cc1O)C(O)=O</smiles> is 6-hydroxydopa. Its functional parent is dopa . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>[H][C@@]1(C)C[C@@H](O)[C@]2([H])[C@]1([H])C[C@@]1(C)CC[C@H](C(C)C)\C1=C\C[C@]2(C)O</smiles> <smiles>[H][C@@]1(C)C[C@@H](O)[C@]2([H])[C@]1([H])C[C@@]1(C)CC[C@H](C(C)C)\C1=C\C[C@]2(C)O</smiles> is A carbotricyclic compound that is cyclooctatin in which the hydroxymethyl substituent has been reduced to the corresponding methyl group. It is the biosynthetic precursor of cyclooctatin. Its functional parent is cyclooctatin . It is also related to or classified as diterpenoid  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>COc1ccc(cc1)C1C(=O)c2ccccc2C1=O</smiles> <smiles>COc1ccc(cc1)C1C(=O)c2ccccc2C1=O</smiles> is A cyclic beta-diketone consisting of indane-1,3-dione having a 4-methoxyphenyl substituent at the 4-position. It has the role of anticoagulant . It has the role of vitamin K antagonist . It is also related to or classified as beta-diketone , aromatic ketone .


The molecule <smiles>CC/C=C\\C[C@@H](C(/C=C/C=C/C=C\\C/C=C\\CCCCCC(=O)O)O)O</smiles> is a dihydroxydocosapentaenoic acid (DiHDPE) that is (7Z,10Z,13E,14E,19Z)-docosapentaenoic acid carrying two hydroxy substituents at the 16 and 17-S positions. It is an intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a conjugate acid of a 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoate.


The molecule <smiles>COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)OC)C2=O</smiles> is an isoquinoline alkaloid that is dibenzo[de,h]quinolin-7-one carrying four methoxy substituents at positions 4, 5, 6 and 9. It has a role as a plant metabolite, a platelet aggregation inhibitor and an antineoplastic agent. It is an isoquinoline alkaloid, a polyether, an aromatic ether, a cyclic ketone, an aromatic ketone and an organic heterotetracyclic compound.


The molecule <smiles>CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I.O.O</smiles> is the dihydrate form of amidotrizoic acid. Both the dihydrate and the anhydrous form are used as X-ray contrast media. It has a role as a radioopaque medium. It contains an amidotrizoic acid.


The molecule <smiles>[C@H]12N3C=4N=CN=C(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])O)N</smiles> <smiles>[C@H]12N3C=4N=CN=C(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])O)N</smiles> is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of 2'-deoxyadenosine. It has the role of Mycoplasma genitalium metabolite . Its functional parent is 2'-deoxyadenosine . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as diol  . It is also related to or classified as aromatic amine , bridged compound , organic heterotetracyclic compound .


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


The molecule <smiles>C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12</smiles> <smiles>C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12</smiles> is an organic cation that is the conjugate acid of tropisetron, obtained by protonation of the tertiary amino group. It is a conjugate acid of tropisetron . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O=C(ON1C(CC(OC(=O)C)CC1(C)C)(C)C)C2=CC=C(N)C=C2</smiles> <smiles>O=C(ON1C(CC(OC(=O)C)CC1(C)C)(C)C)C2=CC=C(N)C=C2</smiles> is Benzoic acid, 4-amino-, 4-acetoxy-2,2,6,6-tetramethyl-1-piperidinyl ester. It is also related to or classified as aminobenzoic acid .


The molecule <smiles>CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]</smiles> is a non-ionic gadolinium chelate having a macrocyclic triamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has a role as a MRI contrast agent.


The molecule <smiles>[C@H]12N3C=4N=CN=C(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])OP(O)(O)=O)N</smiles> <smiles>[C@H]12N3C=4N=CN=C(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])OP(O)(O)=O)N</smiles> is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of dAMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is 2'-deoxyadenosine 5'-monophosphate . It is also related to or classified as N-glycosyl compound  .  It is also related to or classified as secondary alcohol  .   It is also related to or classified as phosphate monoester  . It is also related to or classified as aromatic amine , bridged compound , organic heterotetracyclic compound .


The molecule <smiles>CC(C)(COP(=O)(O)OC[C@@H](C(=O)O)N)[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is a serine derivative in which L-serine is substituted on oxygen by a pantetheine 4'-phosphate group. It is a non-proteinogenic L-alpha-amino acid and a L-serine derivative. It contains a pantetheine 4'-phosphate group.


The molecule <smiles>[C@@H]1([C@@]2([C@]([C@@H](C(=C1CO)/C=C/C=C/C=C/CCCCC)O)(O2)[H])[H])O</smiles> <smiles>[C@@H]1([C@@]2([C@]([C@@H](C(=C1CO)/C=C/C=C/C=C/CCCCC)O)(O2)[H])[H])O</smiles> is trichoxide. It is also related to or classified as primary allylic alcohol  .  It is also related to or classified as epoxide  . It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as hydroxybenzyl alcohol , olefinic compound .


The molecule <smiles>COC1=CC(=C2C(=C1)C=C3C[C@H](OC(=O)C3=C2O)C[C@@H](C[C@@H](CCCCCO)O)O)O</smiles> is a naphthopyran that is 3,4-dihydronaphtho[2,3-c]pyran-1-one which is substituted by a (2R,4R)-2,4,9-trihydroxynonyl group at position 3 and a methoxy group at position 7. Published in Acta Pharm. Sin. B, 2013, 3, 163-166. See also J. Antibiot., 2011, 64, 503-508. It is an aromatic ether, a member of phenols, a delta-lactone, a secondary alcohol, a primary alcohol and a naphtho-alpha-pyrone.


The molecule <smiles>C=1C=CC=CC1/C=C(/C=C/C=C/C=C/C=C/C(=C(/C(=O)OC)\C)/O)\C</smiles> <smiles>C=1C=CC=CC1/C=C(/C=C/C=C/C=C/C=C/C(=C(/C(=O)OC)\C)/O)\C</smiles> is A methyl ester derived from (2Z,4E,6E,8E,10E,12E)-3-hydroxy-2,12-dimethyl-13-phenyltrideca-2,4,6,8,10,12-hexaenoic acid. Originally isolated from Aspergillus niger. It has the role of Aspergillus metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as enol  . It is also related to or classified as enoate ester  .


The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC=5[C@H](N4C2=O)[C@@H](O)C=CC5)[C@@H]6[C@H]([C@H]1C[C@H](O)[C@@H]6C3)O</smiles> <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC=5[C@H](N4C2=O)[C@@H](O)C=CC5)[C@@H]6[C@H]([C@H]1C[C@H](O)[C@@H]6C3)O</smiles> is Eutypellazine 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](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tirucallane triterpenoid that is tirucalla-7,24-diene substituted by a beta-hydroxy group at position 3. It has a role as a plant metabolite.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylcholine 34:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (9Z)-hexadecenoyl respectively. It derives from a palmitoleic acid and an octadecanoic acid.


The molecule <smiles>[NH3+]CCCCC([NH3+])C([O-])=O</smiles> <smiles>[NH3+]CCCCC([NH3+])C([O-])=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of lysine, having two cationic amino groups and an anionic carboxy group. It is a conjugate acid of lysine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>[H][C@]12C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C[C@]1(C)CC[C@H]2C1=C</smiles> <smiles>[H][C@]12C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C[C@]1(C)CC[C@H]2C1=C</smiles> is A sesterterpene produced in the bacterium Streptomyces subrutilus. It has the role of bacterial metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as carbopentacyclic compound , polycyclic olefin .


The molecule <smiles>O\C(=C\C=C/C(=O)C=C)C([O-])=O</smiles> <smiles>O\C(=C\C=C/C(=O)C=C)C([O-])=O</smiles> is (2E,4Z)-2-hydroxy-6-oxoocta-2,4,7-trienoate. Its functional parent is octa-2,4,7-trienoate . It is also related to or classified as 6-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])[O-])OC(=O)CCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-diphosphate(3-) arising from deprotonation of the diphosphate OH groups of 1,2-dioctanoyl-sn-glycerol 3-diphosphate. It is a conjugate base of a 1,2-dioctanoyl-sn-glycerol 3-diphosphate.


The molecule <smiles>CC[NH3+].CC(C)(C)C(=O)[O-]</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of pivalic acid and ethylamine. It contains an ethylaminium and a pivalate.


The molecule <smiles>Oc1c[nH]c(=O)[nH]c1=O</smiles> <smiles>Oc1c[nH]c(=O)[nH]c1=O</smiles> is 5-hydroxyuracil. Its functional parent is uracil . It is also related to or classified as hydroxypyrimidine .


The molecule <smiles>Cl.Cl.[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O</smiles> <smiles>Cl.Cl.[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O</smiles> is the dihydrochloride salt of cefotiam. It has the role of antibacterial drug . It is also related to or classified as hydrochloride .


The molecule <smiles>C1=CC=C(C(=C1)Cl)Cl</smiles> is a dichlorobenzene carrying chloro substituents at positions 1 and 2. It has a role as a hepatotoxic agent and a metabolite.


The molecule <smiles>O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(O)CCCCCC(O)C(O)CN)C)C(CCCC)C)CC(=O)O</smiles> <smiles>O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(O)CCCCCC(O)C(O)CN)C)C(CCCC)C)CC(=O)O</smiles> is 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,17,18-trihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(/C)\\C=C\\[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C</smiles> is a neoxanthin in which all of the double bonds have trans geometry except for that at the 9' position, which is cis. It is a 9-cis-epoxycarotenoid and a neoxanthin.


The molecule <smiles>O1C(CCCC(=O)CCCC=CC2=C(C1=O)C(O)=CC(O)=C2)C</smiles> <smiles>O1C(CCCC(=O)CCCC=CC2=C(C1=O)C(O)=CC(O)=C2)C</smiles> is (S,E)-Zearalenone. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](CCCC)C)CCCC(CCC(C=C1)C)OC)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](CCCC)C)CCCC(CCC(C=C1)C)OC)CCC2</smiles> is Tricholide A. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


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


The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](CCCC)C)CCCC(CCC(C=C1C)C)OC)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](CCCC)C)CCCC(CCC(C=C1C)C)OC)CCC2</smiles> is Tricholide B. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .