The molecule <smiles>CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1</smiles> <smiles>CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1</smiles> is A prostaglandin Falpha that is the isopropyl ester prodrug of latanoprost free acid. Used in the treatment of open-angle glaucoma and ocular hypertension. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor . It has the role of antihypertensive agent . It has the role of antiglaucoma drug . It has the role of prodrug . Its functional parent is latanoprost free acid .  It is also related to or classified as isopropyl ester  . It is also related to or classified as prostaglandins Falpha  . It is also related to or classified as triol .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate It is a conjugate base of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate.


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It has the role of mouse metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as Cer(d34:0)  . It is also related to or classified as N-palmitoyl-sphingoid base  . It is also related to or classified as N-acylsphinganine  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the two free amino groups of 2'-deamino-2'-hydroxyparomamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'-deamino-2'-hydroxyparomamine.


The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)[C@H]3[C@H](O)[C@H](O[C@@H](O)[C@@H]3N)CO</smiles> <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)[C@H]3[C@H](O)[C@H](O[C@@H](O)[C@@H]3N)CO</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-amino-2-deoxypyranose joined in sequence by (1->2) and (1->3) glycosidic bonds. Its functional parent is beta-D-Galp-(1->3)-beta-D-GlcpN . Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp . It is also related to or classified as primary amino compound , amino trisaccharide .


The molecule <smiles>[H]O[Mn]([O-])([O-])=O</smiles> <smiles>[H]O[Mn]([O-])([O-])=O</smiles> is A divalent inorganic anion obtained by removal of two protons from hypomanganic acid. It is a conjugate acid of hypomanganate . It is also related to or classified as manganese oxoanion , divalent inorganic anion .


The molecule <smiles>N=C1C=CC(=O)C=C1</smiles> <smiles>N=C1C=CC(=O)C=C1</smiles> is 1,4-benzoquinone imine. Its functional parent is 1,4-benzoquinone . It is also related to or classified as quinone imine .


The molecule <smiles>Cl[C@@]12C(=O)C3=C(O)C=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)=O</smiles> <smiles>Cl[C@@]12C(=O)C3=C(O)C=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)=O</smiles> is Napyradiomycin B4. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CC[C@H](O)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CC[C@H](O)C(C)C</smiles> is 7alpha,12alpha,24-trihydroxycholest-4-en-3-one with S-configuration at C-24. It is also related to or classified as 7alpha,12alpha,24-trihydroxycholest-4-en-3-one  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol where oleoyl and stearoyl are the 1- and 2-acyl groups respectively. It derives from an oleic acid and an octadecanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as 2-hydroxyoctadecanoyl. It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>C1=CC(=CC(=C1)N)C(=O)N</smiles> is a substituted aniline that is benzamide in which one of the meta- hydrogens is replaced by an amino group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a member of benzamides and a substituted aniline.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)CO</smiles> is A D-altropyranose that has beta- configuration at the anomeric centre. It is also related to or classified as D-altropyranose  .


The molecule <smiles>OC(=O)/C(=N\O)/CC1=CC=CC=C1</smiles> <smiles>OC(=O)/C(=N\O)/CC1=CC=CC=C1</smiles> is A ketoxime obtained by condensation of the keto group of phenylpyruvic acid with hydroxylamine. Its functional parent is keto-phenylpyruvic acid . It is also related to or classified as ketoxime  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C</smiles> is 7alpha,24-Dihydroxycholest-4-en-3-one with S-configuration at C-24. It is also related to or classified as 7alpha,24-dihydroxycholest-4-en-3-one  .


The molecule <smiles>C1OCOO1</smiles> is a member of the class of trioxolanes that is cyclopentane in which the carbon atoms at positions 1, 2 and 5 are replaced by oxygen atoms.


The molecule <smiles>COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccccc1</smiles> <smiles>COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccccc1</smiles> is A carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a benzoyl group at position 5. It has the role of antinematodal drug . It has the role of tubulin modulator . It has the role of microtubule-destabilising agent . It is also related to or classified as benzimidazoles , carbamate ester , aromatic ketone .


The molecule <smiles>[O-][Mn]([O-])([O-])=O</smiles> <smiles>[O-][Mn]([O-])([O-])=O</smiles> is A trivalent inorganic anion obtained by removal of all three protons from hypomanganic acid. It is also related to or classified as manganese oxoanion , trivalent inorganic anion .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=CC=C[C@@H]([C@@H](C/C=C\\CCC(=O)O)O)SC[C@@H](C(=O)O)N)O</smiles> is a docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a cysteinyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a S-substituted L-cysteine, a dicarboxylic acid, a docosanoid, an organic sulfide and a secondary allylic alcohol. It is a conjugate acid of an (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-).


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[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]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[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 A branched amino octasaccharide compound consisting of a beta-D-GlcNAc residue at the reducing end with a Man-alpha(1->3)-[Man-alpha(1->6)-Man-alpha(1->6)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and two Fuc residues attached via alpha-(1->3)- and alpha-(1->6)-linkages. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>CC1=C(NC(=C1C(=O)C)C)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)Cl</smiles> <smiles>CC1=C(NC(=C1C(=O)C)C)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)Cl</smiles> is 4-acetyl-N-[4-(4-chlorophenyl)-2-thiazolyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=CO3)C</smiles> <smiles>CC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=CO3)C</smiles> is N-[4-(3,4-dimethylphenyl)-2-thiazolyl]-2-furancarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>[H][C@@]12CC=C3CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> <smiles>[H][C@@]12CC=C3CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is A C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20.  It is also related to or classified as 3-oxo-Delta(5)-steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 20-oxo steroid .


The molecule <smiles>COC1=CC(=C(C=C1)OC)C(CN)O</smiles> is an aromatic ether that is 1,4-dimethoxybenzene which is substituted at position 2 by a 2-amino-1-hydroxyethyl group. The immediate and active metabolite of midrodine, it is a direct-acting sympathomimetic with selective alpha-adrenergic agonist activity. Midrodine is used (generally as its hydrochloride salt) as a prodrug for deglymidodrine, which acts as a peripheral vasoconstrictor in the treatment of certain hypotensive states. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent. It is an aromatic ether, a secondary alcohol and a primary amino compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It is also related to or classified as N-stearoyl-sphingoid base  . It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>O/C(/C)=C\C(=O)C</smiles> <smiles>O/C(/C)=C\C(=O)C</smiles> is an enone that is 3-penten-2-one carrying an additional hydroxy substituent at position 4. It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24C[C@H]([C@@]5([C@@]3(CC[C@@H](C5)OS(=O)(=O)[O-])CO4)O)O)C.[Na+]</smiles> is an organic sodium salt that is a monosodium salt of eurysterol A sulfonic acid. Isolated from an undescribed marine sponge of the genus Euryspongia collected in Palau, it is cytotoxic and exhibits antifungal activity against both amphotericin B-resistant and wild-type strains of Candida albicans. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It contains a eurysterol A(1-). It derives from a hydride of a 5alpha-cholestane.


The molecule <smiles>CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C</smiles> is an organic heteropentacyclic compound and ent-kaurane diterpenoid with formula C20H28O6 isolated from the leaves of the medicinal herb Rabdosia rubescens. It has a role as an antineoplastic agent, an angiogenesis inhibitor, an apoptosis inducer, an anti-asthmatic agent, a plant metabolite and an antibacterial agent. It is an organic heteropentacyclic compound, an enone, a cyclic hemiketal, a secondary alcohol and an ent-kaurane diterpenoid.


The molecule <smiles>Oc1ccc(cc1S(O)(=O)=O)C1(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c12)c1ccc(O)c(c1)S(O)(=O)=O</smiles> <smiles>Oc1ccc(cc1S(O)(=O)=O)C1(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c12)c1ccc(O)c(c1)S(O)(=O)=O</smiles> is an organosulfonic acid that consists of phthalide bearing four bromo substituents at positions 4, 5, 6 and 7 as well as two 4-hydroxy-3-sulfophenyl groups both located at position 1. It has the role of dye . Its functional parent is 2-benzofuran-1(3H)-one . It is a conjugate acid of bromosulfophthalein(2-) . It is also related to or classified as organosulfonic acid  . It is also related to or classified as phenols  . It is also related to or classified as organobromine compound  . It is also related to or classified as 2-benzofurans .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@@H](O[C@H]([C@@H]3OC(=O)C)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O)OCCCCCN)CO)O)C)O)CO)O)OC(=O)C)OC)O</smiles> is a tetrasaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-talosyl-(1->3)-beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl trisaccharide unit. It is a glycoside and a tetrasaccharide derivative.


The molecule <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxyoctadecanoyl. It is also related to or classified as N-(2-hydroxyacyl)sphinganine  .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)C(=O)OCCCC(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 4-hydroxybutyric acid. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a phthalic acid monoester and a dicarboxylic acid. It derives from a 4-hydroxybutyric acid.


The molecule <smiles>C1=CC=NC(=C1)NC(C2=CN=CC=C2)C3=CC(=C4C=CC=NC4=C3O)Cl</smiles> <smiles>C1=CC=NC(=C1)NC(C2=CN=CC=C2)C3=CC(=C4C=CC=NC4=C3O)Cl</smiles> is 5-chloro-7-[3-pyridinyl-(2-pyridinylamino)methyl]-8-quinolinol.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


The molecule <smiles>O=C(NCCCC1OC2(OC(CCC2)CCC(/C=C(/CCC(=O)O)\C)C)CCC1C)C(C(O)CNC(=O)CC3OC(CCC3C)CC(=O)C4OC4C)C</smiles> <smiles>O=C(NCCCC1OC2(OC(CCC2)CCC(/C=C(/CCC(=O)O)\C)C)CCC1C)C(C(O)CNC(=O)CC3OC(CCC3C)CC(=O)C4OC4C)C</smiles> is Lagriamide. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[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]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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[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]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[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]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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->2)-alpha-D-Man group, while the GlcNAc residue at the reducing end also carries two Fuc residues attached via alpha-(1->3)- and alpha-(1->6)-linkages. It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)CO</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)CO</smiles> is 5beta-Cholestane-3alpha,7alpha,12alpha,24,26-pentol with S-configuration at C-24. It is also related to or classified as 5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol  .


The molecule <smiles>C(=O)C(C(=O)O)O</smiles> is a 3-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an aldehyde. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a propionic acid. It is a conjugate acid of a 2-hydroxy-3-oxopropanoate.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It has the role of mouse metabolite . Its functional parent is octadecanoic acid . It is also related to or classified as N-stearoyl-sphingoid base  . It is also related to or classified as N-acylsphinganine  .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is a branched twelve-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from Salmonella enterica sv. Minnesota.


The molecule <smiles>OC1=CC=C(C\C(=N\O)\C(O)=O)C=C1</smiles> <smiles>OC1=CC=C(C\C(=N\O)\C(O)=O)C=C1</smiles> is A ketoxime obtained by condensation of the keto group of 4-hydroxyphenylpyruvic acid with hydroxylamine. It has the role of marine metabolite . It has the role of fungal metabolite . Its functional parent is 4-hydroxyphenylpyruvic acid . It is also related to or classified as ketoxime  .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C=CC(=O)NCCSCC3=CC=C(C=C3)Cl</smiles> <smiles>C1OC2=C(O1)C=C(C=C2)C=CC(=O)NCCSCC3=CC=C(C=C3)Cl</smiles> is 3-(1,3-benzodioxol-5-yl)-N-[2-[(4-chlorophenyl)methylthio]ethyl]-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C</smiles> is 5beta-Cholestane-3alpha,7alpha,12alpha,24-tetrol with S-configuration at C-24. It is also related to or classified as 5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as 2-hydroxyeicosanoyl. It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCC2=CC=CC=C2)O)O</smiles> is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 2-phenylethyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose.


The molecule <smiles>CC[N+](C)(C)Cc1ccccc1Br</smiles> <smiles>CC[N+](C)(C)Cc1ccccc1Br</smiles> is A quaternary ammonium cation having 2-bromobenzyl, ethyl and two methyl groups attached to the nitrogen. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. It has the role of antihypertensive agent . It has the role of adrenergic antagonist . It has the role of anti-arrhythmia drug . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)CO</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)CO</smiles> is 5beta-Cholestane-3alpha,7alpha,24,26-tetrol with S-configuration at C-24. It is also related to or classified as 5beta-cholestane-3alpha,7alpha,24,26-tetrol  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H](C(=O)O)N)CO)O)O</smiles> is an O-glycosyl-L-serine having N-acetyl-beta-D-glucosaminyl as the glycosyl component. It is a non-proteinogenic L-alpha-amino acid, an O-glycosyl-L-serine and a monosaccharide derivative.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as eicosanoyl. It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>OC(=O)C(=O)CC1=CC=C(O)C=C1</smiles> <smiles>OC(=O)C(=O)CC1=CC=C(O)C=C1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has the role of human metabolite . Its functional parent is pyruvic acid . It is a conjugate acid of 3-(4-hydroxyphenyl)pyruvate . It is also related to or classified as phenols  . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)CO)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-mannopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylmannose derivative. It derives from a N-acetyl-alpha-D-glucosamine and a beta-D-mannose.


The molecule <smiles>CC(=O)O[C@H]1C[C@@H]2[C@H](CC3=C([C@H]2C(=O)OC)C=CO3)[C@@]4([C@@]1(C(CCC4=O)(C)C)O)C</smiles> is a tetracyclic diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a tertiary alcohol, a tetracyclic diterpenoid and a methyl ester.


The molecule <smiles>O1[C@@H]([C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO</smiles> is A D-glucofuranose that has alpha configuration at the anomeric centre. It is also related to or classified as D-glucofuranose  .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C</smiles> is 5beta-Cholestane-3alpha,7alpha,24-triol with S-configuration at C-24. It is also related to or classified as 5beta-cholestane-3alpha,7alpha,24-triol  .


The molecule <smiles>CC(C)CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isotridecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of an isotridecanoyl-CoA.


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxyeicosanoyl. It is also related to or classified as N-(2-hydroxyacyl)sphinganine  .


The molecule <smiles>CNCCc1c[nH]c2ccc(OC)cc12</smiles> <smiles>CNCCc1c[nH]c2ccc(OC)cc12</smiles> is A tryptamine derivative hahing a methoxy group at position 5 of the indole portion and a methyl substituent on the side-chain nitrogen. Its functional parent is serotonin . It is also related to or classified as tryptamines .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-CoA(4-).


The molecule <smiles>C12C(C3C1N(C(N=C3N)=O)[C@@H]4O[C@@H]([C@H](C4)O)COP(=O)(O)O)C(=NC(N2[C@@H]5O[C@@H]([C@H](C5)O)COP(=O)(O)O)=O)N</smiles> <smiles>C12C(C3C1N(C(N=C3N)=O)[C@@H]4O[C@@H]([C@H](C4)O)COP(=O)(O)O)C(=NC(N2[C@@H]5O[C@@H]([C@H](C5)O)COP(=O)(O)O)=O)N</smiles> is A cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of 2'-deoxycytidine 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@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CC[C@H](O)C(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CC[C@H](O)C(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is 7alpha,12alpha,24-Trihydroxy-5beta-cholestan-3-one with S-configuration at C-24. It is also related to or classified as 7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one  .


The molecule <smiles>CC(=CCC1=C(C=CC2=C1OC(CC2=O)C3=C(C=C(C=C3)O)O)O)C</smiles> is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 7, 2' and 4' and a prenyl group at position 8. It has a role as a plant metabolite. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as eicosanoyl. It has the role of mouse metabolite . Its functional parent is icosanoic acid . It is also related to or classified as N-acylsphinganine  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@@H](O[C@H]([C@@H]([C@@H]4O)O)O)C)NC(=O)C)CO)O)O)O)O</smiles> is a linear amino tetrasaccharide composed of alpha-L-rhamnose, alpha-D-galactose, N-acetyl beta-D-glucosamine and alpha-L-rhamnose units joined by sequential (1->3)-, (1->3)- and (1->4)-linkages.


The molecule <smiles>O=C1N[C@@](ON=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> <smiles>O=C1N[C@@](ON=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> is Conflamide B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC(=O)C(=O)Cc1ccccc1</smiles> <smiles>OC(=O)C(=O)Cc1ccccc1</smiles> is A 2-oxo monocarboxylic acid that is 3-phenylpropanoic acid substituted by an oxo group at position 2. It is an intermediate metabolite in the phenylalanine pathway. It has the role of chromogenic compound . It has the role of fundamental metabolite . It has the role of EC 6.4.1.1 (pyruvate carboxylase) inhibitor . Its functional parent is pyruvic acid . It is a conjugate acid of keto-phenylpyruvate . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)C[C@H]2OC(O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@@H](O)[C@H]2O</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)C[C@H]2OC(O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@@H](O)[C@H]2O</smiles> is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at posiitons 2 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivatives. Its functional parent is beta-D-GlcpNAc-(1->6)-D-Galp . It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C12C(C3(C1N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)COP(=O)(O)O)C)C(=NC(N2[C@@H]5O[C@@H]([C@H](C5)O)COP(=O)(O)O)=O)N</smiles> <smiles>C12C(C3(C1N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)COP(=O)(O)O)C)C(=NC(N2[C@@H]5O[C@@H]([C@H](C5)O)COP(=O)(O)O)=O)N</smiles> is A cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of 2'-deoxycytidine 5'-monophosphate and 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@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CC[C@H](O)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CC[C@H](O)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is 7alpha,24-Dihydroxy-5beta-cholestan-3-one with S configuration at C-24. It is also related to or classified as 7alpha,24-dihydroxy-5beta-cholestan-3-one  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked at the 6-position to the mannose residue and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(d18:0/26:0).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as 2-hydroxydocosanoyl. It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>C1=CC2=C(C(C1O)O)NC(=CC2=O)C(=O)O</smiles> is the 7,8-dihydro-7,8-dihydroxy derivative of kynurenic acid. It derives from a kynurenic acid. It is a conjugate acid of a 7,8-dihydro-7,8-dihydroxykynurenate.


The molecule <smiles>CC(=O)Nc1ccc(Cl)cc1</smiles> <smiles>CC(=O)Nc1ccc(Cl)cc1</smiles> is acetamide substituted on nitrogen by a para-chlorophenyl group. It is also related to or classified as acetamides , monochlorobenzenes .


The molecule <smiles>NC1=C(C=CC=C1)C(=O)NC1CC(=O)C2=CC=CC=C2NC1=O</smiles> <smiles>NC1=C(C=CC=C1)C(=O)NC1CC(=O)C2=CC=CC=C2NC1=O</smiles> is A member of the class of benzazepines that is 2,3,4,5-tetrahydro-1H-1-benzazepine substituted by oxo groups at positions 2 and 5 and a o-aminobenzamido group at position 4. It is a secondary metabolite found in Aspergillus terreus. It has the role of Aspergillus metabolite . Its functional parent is anthranilic acid . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as benzazepine  . It is also related to or classified as anilines , benzamides .


The molecule <smiles>O=C([O-])[C@@H](N(O)O)CCCCCCCSC</smiles> <smiles>O=C([O-])[C@@H](N(O)O)CCCCCCCSC</smiles> is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-pentahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as N,N-dihydroxypentahomomethioninate  . It is also related to or classified as N,N-dihydroxy-L-polyhomomethioninate .


The molecule <smiles>O=C1C2=C(O)C=3C(=C(C(CC)=CC3O)C(=O)OC)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> <smiles>O=C1C2=C(O)C=3C(=C(C(CC)=CC3O)C(=O)OC)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> is Anhydromaggiemycin. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O=C(O)[C@@H](NO)CCCCCCCSC</smiles> <smiles>O=C(O)[C@@H](NO)CCCCCCCSC</smiles> is an N-hydroxy-L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a conjugate acid of N-hydroxy-L-pentahomomethioninate .  It is also related to or classified as N-hydroxypentahomomethionine  . It is also related to or classified as N-hydroxy-L-polyhomomethionine .


The molecule <smiles>CC\C=C/C(O)=O</smiles> <smiles>CC\C=C/C(O)=O</smiles> is A pent-3-enoic acid in cis- configuration. It is also related to or classified as pent-2-enoic acid  .


The molecule <smiles>O=C([O-])[C@@H](NO)CCCCCCCSC</smiles> <smiles>O=C([O-])[C@@H](NO)CCCCCCCSC</smiles> is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-pentahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as N-hydroxypentahomomethioninate  . It is also related to or classified as N-hydroxy-L-polyhomomethioninate .


The molecule <smiles>O=C(O)[C@@H](N(O)O)CCCCCCSC</smiles> <smiles>O=C(O)[C@@H](N(O)O)CCCCCCSC</smiles> is an N,N-dihydroxy-L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms. It is a conjugate acid of N,N-dihydroxy-L-tetrahomomethioninate .  It is also related to or classified as N,N-dihydroxytetrahomomethionine  . It is also related to or classified as N,N-dihydroxy-L-polyhomomethionine .


The molecule <smiles>O1C=CC(=C1)C1=CC=CC=C1</smiles> <smiles>O1C=CC(=C1)C1=CC=CC=C1</smiles> is A member of the class of furans that is furan in which the hydrogen at position 3 is replaced by a phenyl group. It is a  maillard reaction product identified in mushroom hydrolysates. It has the role of flavouring agent . It has the role of fungal metabolite . It has the role of Maillard reaction product . It is also related to or classified as benzenes , furans .


The molecule <smiles>O=C([O-])[C@@H](N(O)O)CCCCCCSC</smiles> <smiles>O=C([O-])[C@@H](N(O)O)CCCCCCSC</smiles> is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-tetrahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as N,N-dihydroxytetrahomomethioninate  . It is also related to or classified as N,N-dihydroxy-L-polyhomomethioninate .


The molecule <smiles>COC1=C(O)C(C2=CNC3=CC=CC=C23)=C(OC)C(CC=C(C)C)=C1C1=CNC2=CC=CC=C12</smiles> <smiles>COC1=C(O)C(C2=CNC3=CC=CC=C23)=C(OC)C(CC=C(C)C)=C1C1=CNC2=CC=CC=C12</smiles> is A bisindole alkaloid that is phenol bearing a 3,3-dimethylallyl group at position 4, two methoxy groups at positions 3 and 6, and two indol-3-yl groups at positions 2 and 5. It is a natural product isolated from the sclerotia of Aspergillus orbraceus, with moderate activity against some insects, as well as Gram-positive bacteria. It has the role of insecticide . It has the role of antibacterial agent . It has the role of Aspergillus metabolite .  It is also related to or classified as phenols  . It is also related to or classified as indoles , dimethoxybenzene , bisindole alkaloid , olefinic compound .


The molecule <smiles>O=C(O)[C@@H](NO)CCCCCCSC</smiles> <smiles>O=C(O)[C@@H](NO)CCCCCCSC</smiles> is an N-hydroxy-L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms. It is a conjugate acid of N-hydroxy-L-tetrahomomethioninate .  It is also related to or classified as N-hydroxytetrahomomethionine  . It is also related to or classified as N-hydroxy-L-polyhomomethionine .


The molecule <smiles>O=C([O-])[C@@H](NO)CCCCCCSC</smiles> <smiles>O=C([O-])[C@@H](NO)CCCCCCSC</smiles> is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-tetrahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as N-hydroxytetrahomomethioninate  . It is also related to or classified as N-hydroxy-L-polyhomomethioninate .


The molecule <smiles>CCCC\C=C\C=C\C=C\CCCCCCCC(O)=O</smiles> <smiles>CCCC\C=C\C=C\C=C\CCCCCCCC(O)=O</smiles> is the all-trans isomer of 9,11,13-octadecatrienoic acid. It is also related to or classified as 9,11,13-octadecatrienoic acid  .


The molecule <smiles>O=C(O)[C@@H](N(O)O)CCCCCSC</smiles> <smiles>O=C(O)[C@@H](N(O)O)CCCCCSC</smiles> is an N,N-dihydroxy-L-polyhomomethionine in which there are five methylene groups between the alpha-carbon and sulfur atoms. It is a conjugate acid of N,N-dihydroxy-L-trihomomethioninate .  It is also related to or classified as N,N-dihydroxytrihomomethionine  . It is also related to or classified as N,N-dihydroxy-L-polyhomomethionine .


The molecule <smiles>C([C@H]1C(S[C@@]2([C@@H](C(N12)=O)N)[H])(C)C)(O)=O</smiles> <smiles>C([C@H]1C(S[C@@]2([C@@H](C(N12)=O)N)[H])(C)C)(O)=O</smiles> is A penicillanic acid compound having a (6R)-amino substituent. The active nucleus common to all penicillins, it may be substituted at the 6-amino position to form the semisynthetic penicillins, resulting in a variety of antibacterial and pharmacologic characteristics. It has the role of allergen . Its functional parent is penicillanic acid . It is a conjugate acid of 6-aminopenicillanate . It is also related to or classified as penicillanic acids .


The molecule <smiles>O=C([O-])[C@@H](N(O)O)CCCCCSC</smiles> <smiles>O=C([O-])[C@@H](N(O)O)CCCCCSC</smiles> is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-trihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as N,N-dihydroxytrihomomethioninate  . It is also related to or classified as N,N-dihydroxy-L-polyhomomethioninate .


The molecule <smiles>CCCCCCC#CCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCC#CCCCCCCCCCC(O)=O</smiles> is an octadecynoic acid having its triple bond at position 11. It is also related to or classified as octadecynoic acid .


The molecule <smiles>[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC([O-])=O</smiles> <smiles>[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC([O-])=O</smiles> is any octadecatrienoate having double bonds at positions 9, 11 and 14. It is also related to or classified as octadecatrienoate  .


The molecule <smiles>O=C(O)[C@@H](NO)CCCCCSC</smiles> <smiles>O=C(O)[C@@H](NO)CCCCCSC</smiles> is an N-hydroxy-L-polyhomomethionine in which there are five methylene groups between the alpha-carbon and sulfur atoms. It is a conjugate acid of N-hydroxy-L-trihomomethioninate .  It is also related to or classified as N-hydroxytrihomomethionine  . It is also related to or classified as N-hydroxy-L-polyhomomethionine .


The molecule <smiles>O1C(=CC=C1)C(OC)=O</smiles> <smiles>O1C(=CC=C1)C(OC)=O</smiles> is Methyl 2-Furancarboxylate. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC(O)=O</smiles> <smiles>[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC(O)=O</smiles> is any octadecatrienoic acid with three double bonds at positions 9, 11 and 14. It is a conjugate acid of 9,11,14-octadecatrienoate . It is also related to or classified as octadecatrienoic acid .


The molecule <smiles>O=C([O-])[C@@H](NO)CCCCCSC</smiles> <smiles>O=C([O-])[C@@H](NO)CCCCCSC</smiles> is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-trihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as N-hydroxytrihomomethioninate  . It is also related to or classified as N-hydroxy-L-polyhomomethioninate .


The molecule <smiles>OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O</smiles> is an organic sulfamate oxoanion resulting from the removal of the proton from the sulfamic acid group of N-sulfo-D-glucosamine. It is also related to or classified as organic sulfamate oxoanion  .


The molecule <smiles>O=C(O)[C@@H](N(O)O)CCCCSC</smiles> <smiles>O=C(O)[C@@H](N(O)O)CCCCSC</smiles> is an N,N-dihydroxy-L-polyhomomethionine in which there are four methylene groups between the alpha-carbon and sulfur atoms. It is a conjugate acid of N,N-dihydroxy-L-dihomomethioninate .  It is also related to or classified as N,N-dihydroxydihomomethionine  . It is also related to or classified as N,N-dihydroxy-L-polyhomomethionine .


The molecule <smiles>[O-]C(=O)C(=[NH2+])Cc1c[nH]c2c(Cl)cccc12</smiles> <smiles>[O-]C(=O)C(=[NH2+])Cc1c[nH]c2c(Cl)cccc12</smiles> is A zwitterion resulting from the transfer of a proton from the carboxy group to the nitrogen of the imino tautomer of 7-chloro-alpha,beta-didehydrotryptophan. It is a conjugate acid of 2-imino-3-(7-chloroindol-3-yl)propionate(1-) . It is also related to or classified as zwitterion  .


The molecule <smiles>O=C([O-])[C@@H](N(O)O)CCCCSC</smiles> <smiles>O=C([O-])[C@@H](N(O)O)CCCCSC</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 also related to or classified as N,N-dihydroxydihomomethioninate  . It is also related to or classified as N,N-dihydroxy-L-polyhomomethioninate .


The molecule <smiles>N\C(=C/c1c[nH]c2c(Cl)cccc12)C(O)=O</smiles> <smiles>N\C(=C/c1c[nH]c2c(Cl)cccc12)C(O)=O</smiles> is A 2,3-dehydroamino acid derived from 7-chlorotryptophan. It is also related to or classified as 2,3-dehydroamino acid .


The molecule <smiles>O=C(O)[C@@H](NO)CCCCSC</smiles> <smiles>O=C(O)[C@@H](NO)CCCCSC</smiles> is an N-hydroxy-L-polyhomomethionine in which there are four methylene groups between the alpha-carbon and sulfur atoms. It is a conjugate acid of N-hydroxy-L-dihomomethioninate .  It is also related to or classified as N-hydroxydihomomethionine  . It is also related to or classified as N-hydroxy-L-polyhomomethionine .


The molecule <smiles>O=C([O-])[C@@H](NO)CCCCSC</smiles> <smiles>O=C([O-])[C@@H](NO)CCCCSC</smiles> is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-dihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as N-hydroxydihomomethioninate  . It is also related to or classified as N-hydroxy-L-polyhomomethioninate .


The molecule <smiles>[NH3+]CCc1ccc(O)c(O)c1</smiles> <smiles>[NH3+]CCc1ccc(O)c(O)c1</smiles> is an ammonium ion that is the conjugate acid of dopamine; major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of dopamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[C@H]1(CCCC(O)=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\[C@H](CC)O)O1</smiles> <smiles>[C@H]1(CCCC(O)=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\[C@H](CC)O)O1</smiles> is A 5(),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid in which the 18-hydroxy group has S-configuration. It has the role of human metabolite . It is a conjugate acid of 5(S),6(S)-epoxy-18(S)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate . It is also related to or classified as 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid  .


The molecule <smiles>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A fluoroalkanoic acid that is nonanoic acid in which all of the hydrogens in the alkyl chain are replaced by fluorines. It has the role of surfactant . It has the role of xenobiotic . It has the role of persistent organic pollutant . Its functional parent is nonanoic acid . It is also related to or classified as fluoroalkanoic acid .


The molecule <smiles>C(CC=[C@]=C([H])CCCC(O)=O)CCCCCC\C=C\C</smiles> <smiles>C(CC=[C@]=C([H])CCCC(O)=O)CCCCCC\C=C\C</smiles> is the (R)-enantiomer of lamenallenic acid. It is also related to or classified as lamenallenic acid  .


The molecule <smiles>[C@H]1(CCCC([O-])=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\[C@H](CC)O)O1</smiles> <smiles>[C@H]1(CCCC([O-])=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\[C@H](CC)O)O1</smiles> is A 5(),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate in which the 12-hydroxy group has S-configuration. It is also related to or classified as 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate  .


The molecule <smiles>CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-amino sugar having N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine as the sugar component. Its functional parent is UDP-D-glucosamine . It is a conjugate acid of UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>C[C@@](O)(\C=C\[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)\C=C/C=C\C=C\CO)OP(O)(O)=O</smiles> <smiles>C[C@@](O)(\C=C\[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)\C=C/C=C\C=C\CO)OP(O)(O)=O</smiles> is A structurally unique, naturally-occurring phosphate monoester isolated from the soil bacterium Streptomyces pulveraceus. It inhibits DNA topoisomerase II as well as several protein phosphatase including PP2A and PPA4, and exhibits potent antitumor activity against several cancer cell lines. It has the role of topoisomerase II inhibitor . It has the role of antineoplastic agent . It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor . It has the role of apoptosis inhibitor . It has the role of bacterial metabolite . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as polyketide  .   It is also related to or classified as phosphate monoester  . It is also related to or classified as triol , 2-pyranones , olefinic compound .


The molecule <smiles>CC/C=C\C\C=C/C=C/C(C\C=C/C=C/C(CCCCCC(=O)O)O)O</smiles> <smiles>CC/C=C\C\C=C/C=C/C(C\C=C/C=C/C(CCCCCC(=O)O)O)O</smiles> is A docosanoid that is (8E,10Z,14E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 7 and 13. It has the role of anti-inflammatory agent . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of resolvin T4(1-) . It is also related to or classified as docosanoid , resolvin , hydroxy polyunsaturated fatty acid .


The molecule <smiles>CC/C=C\C\C=C/C=C/C(C\C=C/C=C/C(CCCCCC(=O)[O-])O)O</smiles> <smiles>CC/C=C\C\C=C/C=C/C(C\C=C/C=C/C(CCCCCC(=O)[O-])O)O</smiles> is A docosanoid anion that is the conjugate base of resolvin T4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as docosanoid anion , hydroxy fatty acid anion .


The molecule <smiles>CCCC\C=C\C=C/C=C/CCCCCCCC(O)=O</smiles> <smiles>CCCC\C=C\C=C/C=C/CCCCCCCC(O)=O</smiles> is A  9,11,13-octadecatrienoic acid having its double bonds in trans, cis and trans configurations, respectively. It is also related to or classified as 9,11,13-octadecatrienoic acid  .


The molecule <smiles>CC/C=C\C/C=C\C=C\C(/C=C/C=C/C(C(CCCCCC(=O)O)O)O)O</smiles> <smiles>CC/C=C\C/C=C\C=C\C(/C=C/C=C/C(C(CCCCCC(=O)O)O)O)O</smiles> is A docosanoid that is (9E,11E,14E,16Z,19Z)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 8 and 13. It has the role of anti-inflammatory agent . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of resolvin T3(1-) . It is also related to or classified as docosanoid , resolvin , hydroxy polyunsaturated fatty acid .


The molecule <smiles>C(CC=[C@]=C([H])CCCC(O)=O)CCCCCCCCC</smiles> <smiles>C(CC=[C@]=C([H])CCCC(O)=O)CCCCCCCCC</smiles> is the (R)-enantiomer of laballenic acid. It is also related to or classified as laballenic acid  .


The molecule <smiles>Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)[nH]c(=O)[nH]c1=O</smiles> <smiles>Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)[nH]c(=O)[nH]c1=O</smiles> is dianion of 5-amino-6-(5-phosphoribitylamino)uracil arising from deprotonation of both phosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC/C=C\C/C=C\C=C\C(/C=C/C=C/C(C(CCCCCC(=O)[O-])O)O)O</smiles> <smiles>CC/C=C\C/C=C\C=C\C(/C=C/C=C/C(C(CCCCCC(=O)[O-])O)O)O</smiles> is A docosanoid anion that is the conjugate base of resolvin T3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as docosanoid anion , hydroxy fatty acid anion .


The molecule <smiles>[H]C(CCCCCCCCCC(O)=O)=CC([H])=CC([H])=CCC</smiles> <smiles>[H]C(CCCCCCCCCC(O)=O)=CC([H])=CC([H])=CCC</smiles> is any octadecatrienoic acid with three fully-conjugated double bonds at positions 11, 13 and 15. It is also related to or classified as octadecatrienoic acid .


The molecule <smiles>CC/C=C\C/C=C\C=C\C(C(/C=C/C=C\C(CCCCCC(O)=O)O)O)O</smiles> <smiles>CC/C=C\C/C=C\C=C\C(C(/C=C/C=C\C(CCCCCC(O)=O)O)O)O</smiles> is A docosanoid that is (8Z,10E,14E,16Z,19Z)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 12 and 13. It has the role of anti-inflammatory agent . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of resolvin T2(1-) . It is also related to or classified as docosanoid , resolvin , hydroxy polyunsaturated fatty acid .


The molecule <smiles>C(CC=C=CCCCC(O)=O)CCCCCC\C=C\C</smiles> <smiles>C(CC=C=CCCCC(O)=O)CCCCCC\C=C\C</smiles> is an allenic octadecatrienic acid having the allenic group at position 5 and a trans double bond at the 16-position. It is also related to or classified as allenic fatty acid , octadecatrienoic acid .


The molecule <smiles>CC/C=C\C\C=C/C=C/C(C(/C=C/C=C\C(CCCCCC(=O)[O-])O)O)O</smiles> <smiles>CC/C=C\C\C=C/C=C/C(C(/C=C/C=C\C(CCCCCC(=O)[O-])O)O)O</smiles> is A docosanoid anion that is the conjugate base of resolvin T2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as docosanoid anion , hydroxy fatty acid anion .


The molecule <smiles>CCC(\C=C\C=C/C=C/C(C\C=C/C=C/C(CCCCCC(=O)O)O)O)O</smiles> <smiles>CCC(\C=C\C=C/C=C/C(C\C=C/C=C/C(CCCCCC(=O)O)O)O)O</smiles> is A docosanoid that is (8E,10Z,14E,16Z,18E)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 13 and 20. It has the role of anti-inflammatory agent . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of resolvin T1(1-) . It is also related to or classified as docosanoid , resolvin , hydroxy polyunsaturated fatty acid .


The molecule <smiles>O=C1N([C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)NC2)CC4=CC=C(O)C=C4)C</smiles> <smiles>O=C1N([C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)NC2)CC4=CC=C(O)C=C4)C</smiles> is Quellenin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCC(\C=C\C=C/C=C/C(C\C=C/C=C/C(CCCCCC(=O)[O-])O)O)O</smiles> <smiles>CCC(\C=C\C=C/C=C/C(C\C=C/C=C/C(CCCCCC(=O)[O-])O)O)O</smiles> is A docosanoid anion that is the conjugate base of resolvin T1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as docosanoid anion , hydroxy fatty acid anion .


The molecule <smiles>CCCCCCCC1=CC=CO1</smiles> <smiles>CCCCCCCC1=CC=CO1</smiles> is A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a heptyl group. It is an effective inhibitor of chemical induced carcinogenesis. It has the role of plant growth regulator . It has the role of antineoplastic agent . It has the role of flavouring agent . It has the role of mammalian metabolite . It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of Maillard reaction product . It is also related to or classified as furans .


The molecule <smiles>C[C@@H]1O[C@@H](OC2=CC=CC3=C2C(=O)C2=C(O)C4=C(C[C@](C)(O)C[C@@H]4O)C(O)=C2C3=O)[C@@H](O)[C@@H]([C@@H]1O)N(C)C</smiles> <smiles>C[C@@H]1O[C@@H](OC2=CC=CC3=C2C(=O)C2=C(O)C4=C(C[C@](C)(O)C[C@@H]4O)C(O)=C2C3=O)[C@@H](O)[C@@H]([C@@H]1O)N(C)C</smiles> is an anthracycline that is komodoquinone B in which the hydroxy group at position 1 is replaced by a 3,6-dideoxy-3-(dimethylamino)-alpha-L-galactopyranoside group. First isolated from the marine bacterium Streptomyces sp. KS3, it induces neuronal cell differentiation in the neuroblastoma cell line. It has the role of marine metabolite . It has the role of bacterial metabolite . Its functional parent is komodoquinone B . It is also related to or classified as tertiary alcohol  . It is also related to or classified as diketone  .  It is also related to or classified as anthracycline  . It is also related to or classified as aminoglycoside , tertiary amino compound , tetracenequinones .


The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(N[C@H](C(=O)O)CCCCN)=O)O)O)O)NC(=O)C)O)O)NC(CN)=O)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O</smiles> <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(N[C@H](C(=O)O)CCCCN)=O)O)O)O)NC(=O)C)O)O)NC(CN)=O)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O</smiles> is an oligosaccharide derivative that is a undecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 42 lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccc(Br)cc1</smiles> <smiles>[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccc(Br)cc1</smiles> is the hydrochloride salt of bromazine. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. It has the role of antimicrobial agent . It has the role of H1-receptor antagonist . It has the role of histamine antagonist . It has the role of muscarinic antagonist .  It is also related to or classified as organobromine compound  . It is also related to or classified as hydrochloride .


The molecule <smiles>CC(CNC(N)=O)C([O-])=O</smiles> <smiles>CC(CNC(N)=O)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-ureidoisobutyric acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]([C@H](NC([C@H]1NC([C@](CC1)(CN)O)=O)=O)C(=O)O)O</smiles> <smiles>C[C@H]([C@H](NC([C@H]1NC([C@](CC1)(CN)O)=O)=O)C(=O)O)O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of (2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carboxylic acid (tabtoxinine-delta-lactam) with the amino group of L-threonine. Its functional parent is tabtoxinine-delta-lactam . 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 dipeptide  .   It is also related to or classified as delta-lactam  . It is also related to or classified as piperidones , primary amino compound , L-threonine derivative .


The molecule <smiles>OC(=O)c1[nH]c(C(O)=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12</smiles> <smiles>OC(=O)c1[nH]c(C(O)=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12</smiles> is A pyrrole-2,5-dicarboxylic acid having 7-chloroindol-3-yl groups at the 3- and 4-positions. It is a conjugate acid of dichlorochromopyrrolate . It is also related to or classified as chloroindole , pyrroledicarboxylic acid .


The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3O[C@@]([C@H]([C@@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O)([C@H](O)CO)[H])O)O)N)C(O)=O)O[C@@H]6[C@H](O)[C@H](O[C@@]([C@H]6O)([C@@H](OP(=O)(OCCN)O)CO[C@H]7O[C@@]([C@H]([C@@H]([C@@H]7O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]8[C@H](O)[C@H](O[C@@]([C@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]%10[C@@H](C[C@@](O[C@@]%10([C@H](O)CO[C@@H]%11[C@@H]([C@H]([C@H](CO%11)N)O)O)[H])(C(O)=O)O)O[C@@]%12(C[C@H]([C@H]([C@](O%12)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O[C@H]%14O[C@@]([C@H]([C@@H]([C@@H]%14O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3O[C@@]([C@H]([C@@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O)([C@H](O)CO)[H])O)O)N)C(O)=O)O[C@@H]6[C@H](O)[C@H](O[C@@]([C@H]6O)([C@@H](OP(=O)(OCCN)O)CO[C@H]7O[C@@]([C@H]([C@@H]([C@@H]7O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]8[C@H](O)[C@H](O[C@@]([C@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]%10[C@@H](C[C@@](O[C@@]%10([C@H](O)CO[C@@H]%11[C@@H]([C@H]([C@H](CO%11)N)O)O)[H])(C(O)=O)O)O[C@@]%12(C[C@H]([C@H]([C@](O%12)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O[C@H]%14O[C@@]([C@H]([C@@H]([C@@H]%14O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> is an oligosaccharide derivative that is a tetradecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 15 lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>C\C=C/CCCCCCCCC(O)=O</smiles> <smiles>C\C=C/CCCCCCCCC(O)=O</smiles> is the cis-isomer of 10-dodecenoic acid. It is also related to or classified as 10-dodecenoic acid  .


The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3O[C@@]([C@H]([C@@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O)([C@H](O)CO)[H])O)O)NC(CN)=O)C(O)=O)O[C@@H]6[C@H](O)[C@H](O[C@@]([C@H]6O)([C@@H](OP(=O)(OCCN)O)CO[C@H]7O[C@@]([C@H]([C@@H]([C@@H]7O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]8[C@H](O)[C@H](O[C@@]([C@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]%10[C@@H](C[C@@](O[C@@]%10([C@H](O)CO[C@@H]%11[C@@H]([C@H]([C@H](CO%11)N)O)O)[H])(C(O)=O)O)O[C@@]%12(C[C@H]([C@H]([C@](O%12)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O[C@H]%14O[C@@]([C@H]([C@@H]([C@@H]%14O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3O[C@@]([C@H]([C@@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O)([C@H](O)CO)[H])O)O)NC(CN)=O)C(O)=O)O[C@@H]6[C@H](O)[C@H](O[C@@]([C@H]6O)([C@@H](OP(=O)(OCCN)O)CO[C@H]7O[C@@]([C@H]([C@@H]([C@@H]7O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]8[C@H](O)[C@H](O[C@@]([C@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]%10[C@@H](C[C@@](O[C@@]%10([C@H](O)CO[C@@H]%11[C@@H]([C@H]([C@H](CO%11)N)O)O)[H])(C(O)=O)O)O[C@@]%12(C[C@H]([C@H]([C@](O%12)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O[C@H]%14O[C@@]([C@H]([C@@H]([C@@H]%14O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> is an oligosaccharide derivative that is a tetradecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 7, 14 and 21 lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>CCCCCCCC\C=C\CC(O)=O</smiles> <smiles>CCCCCCCC\C=C\CC(O)=O</smiles> is the trans-isomer of 3-dodecenoic acid. It is also related to or classified as 3-dodecenoic acid  .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). It is a conjugate acid of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-) . It is also related to or classified as UDP-glycopeptide .


The molecule <smiles>[C@@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O)(C=C)[H])[H])[H]</smiles> <smiles>[C@@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O)(C=C)[H])[H])[H]</smiles> is an organic cation that is the conjugate acid of 6-O-methyldeacetylisoipecoside aglycone, arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of 6-O-Methyl-N-deacetylisoipecoside aglycon . It is also related to or classified as organic cation .


The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A D-ribofuranose in which the anomeric centre has beta-configuration. It is also related to or classified as D-ribofuranose  .


The molecule <smiles>CC(CNC(N)=O)C(O)=O</smiles> <smiles>CC(CNC(N)=O)C(O)=O</smiles> is A ureidocarboxylic acid that is 2-methylpropanoic acid substituted by a carbamoylamino group at position 3. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of 3-ureidoisobutyrate(1-) . It is also related to or classified as ureidocarboxylic acid .


The molecule <smiles>[NH3+]CCCC([NH3+])C([O-])=O</smiles> <smiles>[NH3+]CCCC([NH3+])C([O-])=O</smiles> is ornithinium(1+). It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of ornithine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O</smiles> <smiles>N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O</smiles> is the anion resulting from the removal of the proton from the carboxylic acid group of 3,3',5-triiodo-L-thyronine. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as iodothyroninate , alpha-amino-acid anion .


The molecule <smiles>[H][C@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A nucleotide-sugar oxoanion that is the dianion of UDP-D-galactofuranose. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C1C[C@]2([C@@](CC[C@@]3([C@@]2(CC[C@@H](C3)O)C)[H])([C@]4([C@]1([C@@]5([C@](C4)(O[C@@]6([C@H]5C)[NH2+]C[C@@H](C)CC6)[H])[H])C)[H])[H])[H]</smiles> <smiles>C1C[C@]2([C@@](CC[C@@]3([C@@]2(CC[C@@H](C3)O)C)[H])([C@]4([C@]1([C@@]5([C@](C4)(O[C@@]6([C@H]5C)[NH2+]C[C@@H](C)CC6)[H])[H])C)[H])[H])[H]</smiles> is tomatidine(1+). It is a conjugate acid of tomatidine . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>[H]C(C)=CCCCCCCCCC(O)=O</smiles> <smiles>[H]C(C)=CCCCCCCCCC(O)=O</smiles> is A dodecenoic acid having its double bond at position 10. It is also related to or classified as dodecenoic acid .


The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 38 carbons in total with 7 double bonds. It has the role of metabolite . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C(CC=[C@]=C(CCCC(O)=O)[H])CCCCCC\C=C\C</smiles> <smiles>C(CC=[C@]=C(CCCC(O)=O)[H])CCCCCC\C=C\C</smiles> is the (S)-enantiomer of lamenallenic acid. It is also related to or classified as lamenallenic acid  .


The molecule <smiles>CC\C=C\CCCCCCCC(O)=O</smiles> <smiles>CC\C=C\CCCCCCCC(O)=O</smiles> is A 9-dodecenoic acid having trans-configuration. It is also related to or classified as 9-dodecenoic acid  .


The molecule <smiles>CC(C)C1CCC2(CC1)CO2</smiles> <smiles>CC(C)C1CCC2(CC1)CO2</smiles> is A spirocyclic epoxide derived from p-menthane.  It is also related to or classified as epoxide  . It is also related to or classified as p-menthane monoterpenoid , spiro compound .


The molecule <smiles>CC\C=C\C(O)=O</smiles> <smiles>CC\C=C\C(O)=O</smiles> is A pent-3-enoic acid in trans- configuration. It is also related to or classified as pent-2-enoic acid  .


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O</smiles> is UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine. Its functional parent is UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid . It is a conjugate acid of UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysinate(3-) . It is also related to or classified as UDP-glycopeptide .


The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 34 carbons in total with 2 double bonds. It has the role of metabolite . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C[C@@]1(O)C[C@H](O)C2=C(C1)C(O)=C1C(=O)C3=C(C(O)=CC=C3)C(=O)C1=C2O</smiles> <smiles>C[C@@]1(O)C[C@H](O)C2=C(C1)C(O)=C1C(=O)C3=C(C(O)=CC=C3)C(=O)C1=C2O</smiles> is A member of the class of tetracenequinones that is 7,8,9,10-tetrahydrotetracene-5,12-dione carrying hydroxy groups at positions 1, 6, 8S, 10S and 11 and a methyl group at position 8S. It is the aglycone of komodoquinone A which was isolated from the marine bacterium Streptomyces sp. KS3. It has the role of marine metabolite . It has the role of bacterial metabolite .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as pentol  . It is also related to or classified as diketone  . It is also related to or classified as p-quinones , carbopolycyclic compound , tetracenequinones .


The molecule <smiles>[O-]C(=O)CC1=CCC(=O)O1</smiles> <smiles>[O-]C(=O)CC1=CCC(=O)O1</smiles> is A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid. It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O=C([O-])[C@@H]([NH3+])CCCCCCCCSC</smiles> <smiles>O=C([O-])[C@@H]([NH3+])CCCCCCCCSC</smiles> is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-hexahomomethionine; major species at pH 7.3.  It is also related to or classified as hexahomomethionine zwitterion  . It is also related to or classified as L-polyhomomethionine zwitterion .


The molecule <smiles>CCCCCCCCC\C=C/C(O)=O</smiles> <smiles>CCCCCCCCC\C=C/C(O)=O</smiles> is the cis isomer of 2-dodecenoic acid. It is also related to or classified as 2-dodecenoic acid  .


The molecule <smiles>C1C[C@]2([C@@](CC[C@@]3([C@@]2(CC[C@@H](C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[H])([C@]5([C@]1([C@@]6([C@](C5)(O[C@@]7([C@H]6C)[NH2+]C[C@@H](C)CC7)[H])[H])C)[H])[H])[H]</smiles> <smiles>C1C[C@]2([C@@](CC[C@@]3([C@@]2(CC[C@@H](C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[H])([C@]5([C@]1([C@@]6([C@](C5)(O[C@@]7([C@H]6C)[NH2+]C[C@@H](C)CC7)[H])[H])C)[H])[H])[H]</smiles> is tomatidine 3-O-beta-D-glucopyranoside(1+). Its functional parent is tomatidine . It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>O=C(O)[C@@H](N)CCCCCCCSC</smiles> <smiles>O=C(O)[C@@H](N)CCCCCCCSC</smiles> is an L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms.  It is also related to or classified as pentahomomethionine  . It is also related to or classified as L-polyhomomethionine .


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2</smiles> is A 3beta-hydroxy steroid resulting from the substitution of the 3beta-hydrogen of tomatidane by a hydroxy group.  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as azaspiro compound , oxaspiro compound .


The molecule <smiles>O=C([O-])[C@@H]([NH3+])CCCCCCCSC</smiles> <smiles>O=C([O-])[C@@H]([NH3+])CCCCCCCSC</smiles> is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-pentahomomethionine; major species at pH 7.3.  It is also related to or classified as pentahomomethionine zwitterion  . It is also related to or classified as L-polyhomomethionine zwitterion .


The molecule <smiles>O=C(O)[C@@H](N)CCCCCCSC</smiles> <smiles>O=C(O)[C@@H](N)CCCCCCSC</smiles> is an L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms.  It is also related to or classified as tetrahomomethionine  . It is also related to or classified as L-polyhomomethionine .


The molecule <smiles>O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C(O)=O)O[C@@H]1COP(O)(O)=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C(O)=O)O[C@@H]1COP(O)(O)=O</smiles> is N-(5-phospho-beta-D-ribosyl)anthranilic acid. Its functional parent is anthranilic acid . It is a conjugate acid of N-(5-phosphonato-beta-D-ribosyl)anthranilate . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as ribose monophosphate .


The molecule <smiles>O=C([O-])[C@@H]([NH3+])CCCCCCSC</smiles> <smiles>O=C([O-])[C@@H]([NH3+])CCCCCCSC</smiles> is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-tetrahomomethionine; major species at pH 7.3.  It is also related to or classified as tetrahomomethionine zwitterion  . It is also related to or classified as L-polyhomomethionine zwitterion .


The molecule <smiles>[H]C(CCCCCCCC(O)=O)=CCC</smiles> <smiles>[H]C(CCCCCCCC(O)=O)=CCC</smiles> is A dodecenoic acid having its double bond in the 9-position. It is also related to or classified as dodecenoic acid .


The molecule <smiles>O=C(O)[C@@H](N)CCCCCSC</smiles> <smiles>O=C(O)[C@@H](N)CCCCCSC</smiles> is an L-polyhomomethionine in which there are five methylene groups between the alpha-carbon and sulfur atoms.  It is also related to or classified as trihomomethionine  . It is also related to or classified as L-polyhomomethionine .


The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1ncn(C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N</smiles> <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1ncn(C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N</smiles> is hexaanion of 1-(5-phospho-D-ribosyl)-ATP. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>O=C([O-])[C@@H]([NH3+])CCCCCSC</smiles> <smiles>O=C([O-])[C@@H]([NH3+])CCCCCSC</smiles> is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-trihomomethionine; major species at pH 7.3.  It is also related to or classified as trihomomethionine zwitterion  . It is also related to or classified as L-polyhomomethionine zwitterion .


The molecule <smiles>O=C(O)[C@@H](N)CCCCSC</smiles> <smiles>O=C(O)[C@@H](N)CCCCSC</smiles> is an L-polyhomomethionine in which there are four methylene groups between the alpha-carbon and sulfur atoms.  It is also related to or classified as dihomomethionine  . It is also related to or classified as L-polyhomomethionine .


The molecule <smiles>O=C([O-])[C@@H]([NH3+])CCCCSC</smiles> <smiles>O=C([O-])[C@@H]([NH3+])CCCCSC</smiles> is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-dihomomethionine; major species at pH 7.3.  It is also related to or classified as dihomomethionine zwitterion  . It is also related to or classified as L-polyhomomethionine zwitterion .


The molecule <smiles>C1C[C@]2([C@@](CC=C3[C@@]2(CC[C@@H](C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)([C@]5([C@]1([C@@]6([C@](C5)([NH+]7C[C@H](CC[C@@]7([C@H]6C)[H])C)[H])[H])C)[H])[H])[H]</smiles> <smiles>C1C[C@]2([C@@](CC=C3[C@@]2(CC[C@@H](C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)([C@]5([C@]1([C@@]6([C@](C5)([NH+]7C[C@H](CC[C@@]7([C@H]6C)[H])C)[H])[H])C)[H])[H])[H]</smiles> is gamma-chaconine(1+). Its functional parent is solanidine . It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CCC(C)C#N</smiles> <smiles>CCC(C)C#N</smiles> is A nitrile formed formally by substitution of a cyano group at C-2 of butane. It is also related to or classified as aliphatic nitrile  .


The molecule <smiles>O=C1OC(=O)C2=C1[C@H]3[C@]45O[C@@H](C(=O)CC/C=C/C)C[C@H]3[C@H](CCCCC/C=C/C)C=C4[C@](C2)(C(=O)O5)CC(=O)O</smiles> <smiles>O=C1OC(=O)C2=C1[C@H]3[C@]45O[C@@H](C(=O)CC/C=C/C)C[C@H]3[C@H](CCCCC/C=C/C)C=C4[C@](C2)(C(=O)O5)CC(=O)O</smiles> is CP-263,114. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[n+]1c2cc(N)ccc2cc2ccc(N)cc12</smiles> <smiles>C[n+]1c2cc(N)ccc2cc2ccc(N)cc12</smiles> is the cation obtained from 3,6-diaminoacridine by methylation of the nitrogen at position 10. It is also related to or classified as acridinium ion .


The molecule <smiles>C([C@@H](C#N)C)C</smiles> <smiles>C([C@@H](C#N)C)C</smiles> is A 2-methylbutyronitrile that has S configuration. It is also related to or classified as 2-methylbutanenitrile  .


The molecule <smiles>Cc1ncc(C[n+]2csc(CCOP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)c2C)c(N)n1</smiles> <smiles>Cc1ncc(C[n+]2csc(CCOP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)c2C)c(N)n1</smiles> is trianion of thiamine(1+) diphosphate arising from deprotonation of the four OH groups of the triphosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as vitamin B1 , organophosphate oxoanion .


The molecule <smiles>[H]\C(=N\O)C(C)CC</smiles> <smiles>[H]\C(=N\O)C(C)CC</smiles> is A 2-methylbutanal oxime in which the oxime double bond has Z geometry. It is also related to or classified as 2-methylbutanal oxime  .


The molecule <smiles>[O-]C(=O)c1ccc(F)cc1</smiles> <smiles>[O-]C(=O)c1ccc(F)cc1</smiles> is A fluorobenzoate that is the conjugate base of 4-fluorobenzoic acid. It has the role of bacterial xenobiotic metabolite . Its functional parent is benzoate . It is also related to or classified as fluorobenzoate .


The molecule <smiles>C([C@@H](/C(=N\O)/[H])C)C</smiles> <smiles>C([C@@H](/C(=N\O)/[H])C)C</smiles> is A (Z)-2-methylbutanal oxime that has S configuration at position 2. Its functional parent is (S)-2-methylbutanal . It is also related to or classified as (Z)-2-methylbutanal oxime  .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is dianion of alpha,alpha-trehalose 6-phosphate. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is alpha,alpha-trehalose . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C</smiles> <smiles>[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C</smiles> is solanidine. It has the role of toxin . It has the role of plant metabolite . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as solanid-5-en-3-ol  . It is also related to or classified as steroid alkaloid fundamental parent .


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


The molecule <smiles>[H]\C(=N/O)C(C)CC</smiles> <smiles>[H]\C(=N/O)C(C)CC</smiles> is A 2-methylbutanal oxime in which the oxime double bond has E geometry. It is also related to or classified as 2-methylbutanal oxime  .


The molecule <smiles>C\C=C/CC(O)=O</smiles> <smiles>C\C=C/CC(O)=O</smiles> is A pent-3-enoic acid in cis- configuration. It is also related to or classified as pent-3-enoic acid  .


The molecule <smiles>C([C@@H](/C(=N/O)/[H])C)C</smiles> <smiles>C([C@@H](/C(=N/O)/[H])C)C</smiles> is an (E)-2-methylbutanal oxime that has S configuration at position 2. Its functional parent is (S)-2-methylbutanal . It is also related to or classified as (E)-2-methylbutanal oxime  .


The molecule <smiles>C(CC=[C@@]=C([H])CCCC(O)=O)CCCCCCCCC</smiles> <smiles>C(CC=[C@@]=C([H])CCCC(O)=O)CCCCCCCCC</smiles> is the (S)-enantiomer of laballenic acid. It is also related to or classified as laballenic acid  .


The molecule <smiles>C(\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](N)C(=O)NCC(=O)O)CCCCCCC</smiles> <smiles>C(\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](N)C(=O)NCC(=O)O)CCCCCCC</smiles> is A leukotriene that is (5S,7E,9E,11Z)-5-hydroxyicosa-7,9,11-trienoic acid in which an L-cysteinylglycinyl group is attached at position 6R via a sulfide linkage. It has the role of mouse metabolite . It has the role of xenobiotic metabolite . It has the role of rat metabolite . It is also related to or classified as organic sulfide  . It is also related to or classified as leukotriene  . It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2</smiles> is A widely used steroidal sapogenin isolated from several plant species and used for synthesizing steroid drugs. It has the role of gout suppressant . It has the role of plant metabolite . It is also related to or classified as sapogenin  .


The molecule <smiles>[13C]([13C@@H]([13C@H]([13C@@H]([13C@@H]([13CH2]O)O)O)O)O)(=O)[H]</smiles> <smiles>[13C]([13C@@H]([13C@H]([13C@@H]([13C@@H]([13CH2]O)O)O)O)O)(=O)[H]</smiles> is A D-glucose in which the six carbon atoms have been replaced by the (13)C isotope. It has the role of fungal metabolite . It has the role of bacterial metabolite .  It is also related to or classified as D-glucose  . It is also related to or classified as (13)C-modified compound .


The molecule <smiles>[Cl-].C[n+]1c2cc(N)ccc2cc2ccc(N)cc12</smiles> <smiles>[Cl-].C[n+]1c2cc(N)ccc2cc2ccc(N)cc12</smiles> is the 10-methochloride salt of 3,6-diaminoacridine. Note that a mixture of this compound with 3,6-diaminoacridine (proflavine) is known as acriflavine or neutral acriflavine. It has the role of intercalator . It has the role of antibacterial agent . It has the role of antiseptic drug . It has the role of carcinogenic agent . It has the role of histological dye . It is also related to or classified as organic chloride salt .


The molecule <smiles>C\C=C\CC(O)=O</smiles> <smiles>C\C=C\CC(O)=O</smiles> is A pent-3-enoic acid in trans- configuration. It is also related to or classified as pent-3-enoic acid  .


The molecule <smiles>C1(=CC(=O)C2=C(O1)C=C(O)C=C2)C=3C=CC=CC3</smiles> <smiles>C1(=CC(=O)C2=C(O1)C=C(O)C=C2)C=3C=CC=CC3</smiles> is A hydroxyflavonoid in which the flavone nucleus is substituted at position 7 by a hydroxy group. It is also related to or classified as hydroxyflavonoid .


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CCC(C)CO1)O2</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CCC(C)CO1)O2</smiles> is spirostan. It is also related to or classified as steroid fundamental parent , oxaspiro compound .


The molecule <smiles>O1[C@H](C(=C)C)[C@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC8=C(C7C6C5)[C@H]9[C@H](C[C@@H]9C(O)(C)C)C(C8)=C)C)C)O2</smiles> <smiles>O1[C@H](C(=C)C)[C@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC8=C(C7C6C5)[C@H]9[C@H](C[C@@H]9C(O)(C)C)C(C8)=C)C)C)O2</smiles> is Secopenitrem B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@]12CC[C@H](C)C[NH+]1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C</smiles> <smiles>[H][C@]12CC[C@H](C)C[NH+]1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C</smiles> is A tertiary ammonium ion resulting from the protonation of the tertiary amino group of solanidine. Major microspecies at pH 7.3. It is a conjugate acid of solanidine . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>C(C(C(C(C(C(C(C(C(C(C(C(C(C(=O)O)([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])([2H])[2H]</smiles> <smiles>C(C(C(C(C(C(C(C(C(C(C(C(C(C(=O)O)([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])([2H])[2H]</smiles> is A C14 straight-chain saturated fatty acid where the aliphatic hydrogens have been replaced by deuterium atoms. It has the role of fungal metabolite . It has the role of bacterial metabolite . Its functional parent is tetradecanoic acid . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid , deuterated fatty acid .


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=O)O)[H])(OC1=O)C=C[C@@H]2O)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=O)O)[H])(OC1=O)C=C[C@@H]2O)[H])C</smiles> is A gibberellin norketone in which the =O of the keto function in gibberellin A3 is replaced by a =CH2 methylidene group. Its functional parent is gibberellin A3 . It is also related to or classified as gibberellin norketone .


The molecule <smiles>CC(CCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)OO2)O)O</smiles> is a prostaglandin H that consists of prostaglandin H2 bearing an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a prostaglandins H, a bridged compound, an olefinic compound, an organic peroxide, an oxylipin and a secondary alcohol. It derives from a prostaglandin H2. It is a conjugate acid of a 19-hydroxyprostaglandin H2(1-).


The molecule <smiles>[O-]Cl(=O)(=O)=O.CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=Cc5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(ccc1C(O)=O)C(O)=O</smiles> <smiles>[O-]Cl(=O)(=O)=O.CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=Cc5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(ccc1C(O)=O)C(O)=O</smiles> is ATTO 590 para-isomer. It has the role of fluorochrome . It is also related to or classified as ATTO 590 .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC=CC=C4</smiles> is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-L-phenylalanine with the amino group of 2-aminonaphthalene. It has a role as a chromogenic compound. It is a N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide and a L-phenylalanine derivative. It is an enantiomer of a N-benzoyl-D-phenylalanine 2-naphthylamide.


The molecule <smiles>C1[C@@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>C1[C@@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)(C)CN(C1CCS(=O)(=O)C1)C(=O)CCl</smiles> <smiles>CC(C)(C)CN(C1CCS(=O)(=O)C1)C(=O)CCl</smiles> is A sulfone that is thiolane substituted by two oxo groups at position 1 and by a (chloroacetyl)(2,2-dimethylpropyl)amino group at position 3. It is a covalent inhibitor of Pin1 (Ki = 17 nM) that inhibits Myc-driven tumors in vivo. It has the role of antineoplastic agent . It has the role of EC 5.2.* (cis-trans-isomerase) inhibitor . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as sulfone  . It is also related to or classified as organochlorine compound  . It is also related to or classified as tetrahydrothiophenes .


The molecule <smiles>CCC1=CN=C(S1)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO</smiles> <smiles>CCC1=CN=C(S1)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO</smiles> is (2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-41915. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Clc1ccccc1</smiles> <smiles>Clc1ccccc1</smiles> is the simplest member of the class of monochlorobenzenes, that is benzene in which a single hydrogen has been substituted by a chlorine. It has the role of solvent . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@]4(C[C@@]3([C@H]2C(=O)O)CC4=C)O)[H])(C)CC[C@@H]1O)[H])(C)C(=O)O</smiles> <smiles>[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@]4(C[C@@]3([C@H]2C(=O)O)CC4=C)O)[H])(C)CC[C@@H]1O)[H])(C)C(=O)O</smiles> is A C20-gibberellin, initially identified in Lupinus luteus, that is gibberellin A12 in which extra hydroxy substituents are present at the 2beta- and 7alpha-positions. It has the role of plant metabolite . Its functional parent is gibberellin A12 . It is also related to or classified as C20-gibberellin , dicarboxylic acid .


The molecule <smiles>C[C@@H]([C@H]1C(=O)N=C(O1)N)C2=CNC3=CC=CC=C32</smiles> is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by amino and [(1R)-1-(1H-indol-3-yl)ethyl] groups, respectively. It has a role as a bacterial metabolite. It is a member of indoles, a member of 1,3-oxazoles and a primary amino compound. It is a conjugate base of a N-demethylindolmycin(1+).


The molecule <smiles>[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(=O)OC(C)OC(=O)OC(C)C</smiles> <smiles>[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(=O)OC(C)OC(=O)OC(C)C</smiles> is the 1-[(isopropoxycarbonyl)oxy]ethyl (proxetil) ester prodrug of cefpodoxime. After swallowing, hydrolysis of the ester group occurs in the intestinal epithelium, to release active cefpodoxime in the bloodstream. It is used to treat acute otitis media, pharyngitis, and sinusitis. It has the role of antibacterial drug . It has the role of prodrug . Its functional parent is cefpodoxime . Its functional parent is 4-{((R)-2-Carboxy-3-methoxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-7-ylcarbamoyl)-[(Z)-methoxyimino]-methyl}-thiazol-2-yl-ammonium . It is also related to or classified as cephalosporin  . It is also related to or classified as carboxylic ester  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>[Be]</smiles> is alkaline earth metal atom with atomic number 4. It has a role as a carcinogenic agent, an adjuvant and an epitope. It is an alkaline earth metal atom and a metal allergen.


The molecule <smiles>S1SS[C@]23N([C@@H]4[C@@H](OC(=O)C(C(O)C(CC)C)C)C=COC=C4C2)C([C@@]5(S1)N([C@@H]6C(OC(=O)C(C(O)C(CC)C)C)C=COC=C6C5)C3=O)=O</smiles> <smiles>S1SS[C@]23N([C@@H]4[C@@H](OC(=O)C(C(O)C(CC)C)C)C=COC=C4C2)C([C@@]5(S1)N([C@@H]6C(OC(=O)C(C(O)C(CC)C)C)C=COC=C6C5)C3=O)=O</smiles> is SCH-64877. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>S(=O)(=O)(NC1CCC(CC1)C(=O)NC2=NC=C(C=C2)C(F)(F)F)C(C)(C)C</smiles> <smiles>S(=O)(=O)(NC1CCC(CC1)C(=O)NC2=NC=C(C=C2)C(F)(F)F)C(C)(C)C</smiles> is Velneperit. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose comprising two galactose units joined via an beta-(1->4) linkage. It is also related to or classified as glycosylgalactose .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)CO</smiles> is 1-O-Feruloylglucose. Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)C[C@@]5(C)O)[H])(OC1=O)CCC2)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)C[C@@]5(C)O)[H])(OC1=O)CCC2)[H])C</smiles> is A C19-gibberellin, initially identified in Gibberella fujikuroi. It differs from gibberellin A1 in the absence of the beta-OH at C-9 and the alpha-OH at C-7, the substitution of the methylene group at C-8 by a beta-Me and the presence of an alpha-OH also at C-8 (all gibbane skeletal numberings). It has the role of plant metabolite .  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>CCCCCSCC(=O)O</smiles> is a C7 sulfur-containing carboxylic acid. It is a sulfur-containing carboxylic acid and a carboxylic acid. It derives from an octanoic acid.


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


The molecule <smiles>C[C@H]1C[NH+]([C@@H]2CC3=C(NC4=CC=CC(=C34)[C@H]2[C@H]1OC(=O)C)C(C)(C)C=C)C</smiles> is an ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine C; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fumigaclavine C.


The molecule <smiles>O=C1OC=C2[C@H](O)[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CCC4)C)C)=O</smiles> <smiles>O=C1OC=C2[C@H](O)[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CCC4)C)C)=O</smiles> is Oidiolactone L. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C1N2[C@@H](C=C(C)C)[C@]3(C(=O)NC4=C3C=CC(=C4)OC)C[C@H]2C(=O)N5[C@H]1CCC5</smiles> <smiles>O=C1N2[C@@H](C=C(C)C)[C@]3(C(=O)NC4=C3C=CC(=C4)OC)C[C@H]2C(=O)N5[C@H]1CCC5</smiles> is Spirotryprostatin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@@H](C[C@H](O)C(O)=O)[C@H](O)CO</smiles> <smiles>O[C@@H](C[C@H](O)C(O)=O)[C@H](O)CO</smiles> is A hexonic acid that is 6-hydroxyhexanoic acid carrying a hydroxy group at positions 2S, 4S and 5R. It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as hexonic acid .


The molecule <smiles>Cln1c(=O)n(Cl)c(=O)n(Cl)c1=O</smiles> <smiles>Cln1c(=O)n(Cl)c(=O)n(Cl)c1=O</smiles> is 1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione. It is also related to or classified as organochlorine compound  . It is also related to or classified as 1,3,5-triazinanes .


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)O)[H])(OC1=O)C=C[C@@H]2O)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)O)[H])(OC1=O)C=C[C@@H]2O)[H])C</smiles> is A C19-gibberellin differing from gibberellin A3 in the presence of a beta-OH at C-9 (gibbane numbering) (C-15 gibberellin numbering).  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)Cl</smiles> is an aromatic ether, a member of chlorobenzenes and a C-nitro compound. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide.


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glucotriose consisting of two alpha-D-glucose residues and a beta-D-glucose at the reducing end in a linear sequence and joined by (1->6) linkages. It has the role of epitope . It is also related to or classified as glucotriose .


The molecule <smiles>CCCCC(C(=O)[O-])O</smiles> is a hydroxy fatty acid anion which is obtained by deprotonation of the carboxy group of 2-hydroxyhexanoic acid. It has a role as an animal metabolite. It is a 2-hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 2-hydroxyhexanoic acid.


The molecule <smiles>CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C</smiles> is a member of the class of pyrimidines that is pyrimidine carrying an isopropyl group at position 2, a methyl group at position 6 and a (diethoxyphosphorothioyl)oxy group at position 4. It has a role as an agrochemical, an acaricide, an EC 3.1.1.8 (cholinesterase) inhibitor, a nematicide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a xenobiotic and an environmental contaminant. It is an organic thiophosphate and a member of pyrimidines. It derives from a 2-isopropyl-6-methylpyrimidin-4-ol.


The molecule <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.C(CN1CCCC1)OC1=C2COC\C=C\COCC3=CC=CC(=C3)C3=CC=NC(NC(C=C1)=C2)=N3</smiles> <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.C(CN1CCCC1)OC1=C2COC\C=C\COCC3=CC=CC(=C3)C3=CC=NC(NC(C=C1)=C2)=N3</smiles> is the citrate salt of pacritinib. It has the role of antineoplastic agent . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as citrate salt .