The molecule <smiles>C/C(/[H])=C(/C)\C(=O)O[C@]1(CC2=CC(CC(C)=C([H])[C@]3([H])[C@@]1(C(=C)C(=O)O3)[H])([H])OC2=O)[H]</smiles> <smiles>C/C(/[H])=C(/C)\C(=O)O[C@]1(CC2=CC(CC(C)=C([H])[C@]3([H])[C@@]1(C(=C)C(=O)O3)[H])([H])OC2=O)[H]</smiles> is [(3S,4R,8R,9E)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate. It has the role of G-protein-coupled receptor antagonist . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C(=O)[O-])C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O</smiles> <smiles>C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C(=O)[O-])C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (+)-DCA-CC; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)NC(=N2)C(=O)C3=CC=C(C=C3)O</smiles> is a quinazoline alkaloid that is quinazolin-4(3H)-one substituted by a 4-hydroxybenzoyl group at position 2. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is a quinazoline alkaloid and a member of phenols.


The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/C(CCCC)C</smiles> <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/C(CCCC)C</smiles> is Squalestatin X1. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>COC1=CC=C(C=C1)NCC(=O)NN=CC2=CC3=C(C=C2)OCCO3</smiles> <smiles>COC1=CC=C(C=C1)NCC(=O)NN=CC2=CC3=C(C=C2)OCCO3</smiles> is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-2-(4-methoxyanilino)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCC/C=C\\C[C@H](C(/C=C/C(C/C=C\\CCCC(=O)O)O)O)O</smiles> is a hydroxy monocarboxylic acid consisting of icosa-5,9,14-trienoic acid having three hydroxy groups placed at the 8-, 11- and 12-positions. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate.


The molecule <smiles>[C@@]12(C[C@@H]([C@@H]([C@@]3(N1C(N[C@](C2)(CC4=CC(NC(N4)=O)=O)[H])=NC3)[H])C)OS(O)(=O)=O)[H]</smiles> <smiles>[C@@]12(C[C@@H]([C@@H]([C@@]3(N1C(N[C@](C2)(CC4=CC(NC(N4)=O)=O)[H])=NC3)[H])C)OS(O)(=O)=O)[H]</smiles> is A triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer). A non-toxic analogue of the cyanotoxins cylindrospermopsin and 7-epi-cylindrospermopsin (the latter two have a hydroxy group attached to the carbon adjacent to the uracil ring), it is produced by several species of freshwater cyanobacteria, such as Cylindrospermopsis raciborskii. It has the role of protein synthesis inhibitor . It is also related to or classified as alkaloid  . It is also related to or classified as organic sulfate , pyrimidone , cylindrospermopsins , triazaacenaphthylene .


The molecule <smiles>CC1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(O)C(O)C1O</smiles> <smiles>CC1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(O)C(O)C1O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the phosphate OH groups of UDP-rhamnose. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(/C=C/C=2C=CC(=C(C2)O)O)=O)CO)OCCC=3C=C(C(=CC3)O)O)O)O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C</smiles> <smiles>[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(/C=C/C=2C=CC(=C(C2)O)O)=O)CO)OCCC=3C=C(C(=CC3)O)O)O)O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C</smiles> is A glycoside that is the alpha-L-rhamnosyl-(1->3)-beta-D-glucoside of hydroxytyrosol in which the hydroxy group at position 4 of the glucopyranosyl moiety has undergone esterification by formal condensation with trans-caffeic acid. It has the role of antibacterial agent . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of antileishmanial agent . It has the role of plant metabolite . Its functional parent is trans-caffeic acid . Its functional parent is hydroxytyrosol . It is also related to or classified as glycoside  .  It is also related to or classified as catechols  . It is also related to or classified as polyphenol , cinnamate ester , disaccharide derivative .


The molecule <smiles>[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O</smiles> <smiles>[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O</smiles> is the sodium salt of cefpiramide. It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@@H](O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C</smiles> <smiles>C[C@@H](O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C</smiles> is A (6S)-vomifoliol with a R configuration for the hydroxy group at position 9. It has the role of metabolite . It has the role of phytotoxin . It is also related to or classified as (6S)-vomifoliol  .


The molecule <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])[C@H](O)C)[O-]</smiles> <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])[C@H](O)C)[O-]</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of L-gamma-Glu-L-Thr. Major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as peptide anion .


The molecule <smiles>C(CCCCCCCCO)CCCCCCC[C@H](CC(=O)O)O</smiles> is a dihydroxy monocarboxylic acid that is 19-hydroxynonadecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 19-hydroxynonadecanoic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O</smiles> is the D isomer of N-acetylglucosamine. It has a role as a bacterial metabolite. It is a N-acetylglucosamine and a N-acetyl-D-hexosamine.


The molecule <smiles>O=C1C=C(OC)[C@@H]([C@H]1C)O</smiles> <smiles>O=C1C=C(OC)[C@@H]([C@H]1C)O</smiles> is (-)-(4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-cyclopentenone. It is also related to or classified as enol ether  . It is also related to or classified as enone  .


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


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)COP(=O)(O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)COP(=O)(O)OCCCCCN)O[C@H](CO)C(=O)O)NC(=O)C)NC(=O)C)O)O)O[C@H](CO)C(=O)O)NC(=O)C)CO)O)O</smiles> is a tetrasaccharide derivative with a dimeric structure in which two 2-O-[N-acetyl-alpha-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-glucosaminyl]-D-glyceric acid units are linked via a phosphodiester bridge, the reducing-end GlcNAc residue also being connected at O-6 to a 5-aminopentyl linker via a further phosphodiester linkage. It is a tetrasaccharide derivative and a carbohydrate phosphate. It derives from a D-glyceric acid.


The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O</smiles> <smiles>C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of ent-glycosmisic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CN(C)C</smiles> is a tertiary amine that is ammonia in which each hydrogen atom is substituted by an methyl group. It has a role as a human xenobiotic metabolite and an Escherichia coli metabolite. It is a tertiary amine and a member of methylamines. It is a conjugate base of a trimethylammonium.


The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C4C2)C([C@]15N([C@@H]6[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C6C5)C3=O)=O</smiles> <smiles>S1S[C@]23N([C@@H]4[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C4C2)C([C@]15N([C@@H]6[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C6C5)C3=O)=O</smiles> is Graphiumin A.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>O1[C@@H](OC2=C3[C@@H](O)C[C@@H](OC3=C(C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C2CO)C)C5=CC=C(O)C=C5)C(O)[C@@H](O)[C@H](O)C1CO</smiles> <smiles>O1[C@@H](OC2=C3[C@@H](O)C[C@@H](OC3=C(C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C2CO)C)C5=CC=C(O)C=C5)C(O)[C@@H](O)[C@H](O)C1CO</smiles> is Triphyllin B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1(=CC=C(C=C1)C([O-])=O)CO</smiles> <smiles>C1(=CC=C(C=C1)C([O-])=O)CO</smiles> is major microspecies at pH 7.3. It is also related to or classified as primary alcohol  . It is also related to or classified as benzoates .


The molecule <smiles>[C@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)(COCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)CO</smiles> <smiles>[C@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)(COCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)CO</smiles> is A dialkylglycerol that is glycerol alkylated at positions 1 and 2 by phytanyl groups with (R)-configuration at position 2. It is also related to or classified as dialkylglycerol .


The molecule <smiles>COC(=O)C1=CC2=CC=CC=C2C(=O)S1</smiles> <smiles>COC(=O)C1=CC2=CC=CC=C2C(=O)S1</smiles> is 1-oxo-2-benzothiopyran-3-carboxylic acid methyl ester. It is also related to or classified as organic heterobicyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(O)(OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COP(O)(OC[C@H]4O[C@@H]([C@@H]([C@H]([C@@H]4O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)NC(C)=O)O[C@@H](C(O)=O)CO)=O)O)O)NC(C)=O)NC(C)=O)O[C@@H](C(O)=O)CO)=O)O)O)O)OC[C@H]6O[C@H]([C@@H]([C@H]([C@@H]6O)O)O)OC[C@H]7O[C@H]([C@@H]([C@H]([C@@H]7O)O)O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(O)(OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COP(O)(OC[C@H]4O[C@@H]([C@@H]([C@H]([C@@H]4O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)NC(C)=O)O[C@@H](C(O)=O)CO)=O)O)O)NC(C)=O)NC(C)=O)O[C@@H](C(O)=O)CO)=O)O)O)O)OC[C@H]6O[C@H]([C@@H]([C@H]([C@@H]6O)O)O)OC[C@H]7O[C@H]([C@@H]([C@H]([C@@H]7O)O)O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O</smiles> is A glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting of lipid + core region and two [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeats (where P-6 is a phosphodiester bridge and GroA is glyceric acid). Its functional parent is 1,2-ditetradecanoyl-sn-glycerol . It is also related to or classified as lipoteichoic acid , glycosylglycerol derivative .


The molecule <smiles>C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a steroid acid that is 5beta-cholestan-26-oic acid which is substituted by hydroxy groups as the 3alpha, 7alpha, and 12alpha positions. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a steroid acid. It is a conjugate acid of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate(1-). It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)C4=CC(=O)CC[C@]34C)C</smiles> is an ergostanoid that is (22E)-ergosta-4,7,22-triene substituted by oxo groups at positions 3 and 6. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a 3-oxo-Delta(4) steroid, a 3-oxo Delta(7)-steroid, a 6-oxo steroid and an ergostanoid.


The molecule <smiles>N[C@@H](CCc1ccccc1)C(O)=O</smiles> <smiles>N[C@@H](CCc1ccccc1)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is an analogue of L-phenylalanine having a 2-phenylethyl rather than a benzyl side-chain. It has the role of bacterial metabolite . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>Oc1ccc(cc1)\C=C/C([O-])=O</smiles> <smiles>Oc1ccc(cc1)\C=C/C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of cis-4-coumaric acid; major species at pH 7.3. It has the role of plant metabolite . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>O=C1C=C(OC)[C@H]([C@@H]1C)O</smiles> <smiles>O=C1C=C(OC)[C@H]([C@@H]1C)O</smiles> is (+)-(4S,5S)-4-hydroxy-3-methoxy-5-methyl-2-cyclopentenone. It is also related to or classified as enol ether  . It is also related to or classified as enone  .


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


The molecule <smiles>NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O</smiles> <smiles>NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O</smiles> is an amino cyclitol glycoside that is kanamycin A acylated at the N-1 position by a 4-amino-2-hydroxybutyryl group. It has the role of antimicrobial agent . It has the role of antibacterial drug . It has the role of nephrotoxic agent . Its functional parent is kanamycin A . It is also related to or classified as alpha-D-glucoside  .  It is also related to or classified as carboxamide  . It is also related to or classified as amino cyclitol glycoside , aminoglycoside .


The molecule <smiles>O=C([O-])[C@@H](NC(=O)C)C(C)C</smiles> <smiles>O=C([O-])[C@@H](NC(=O)C)C(C)C</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-L-valine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>CCC(C)(C)C(=O)O</smiles> is a branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies. It has a role as a metabolite.


The molecule <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1[C@@H](CC[C@]23CO3)OC(=O)/C(=C/C)/C)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4</smiles> is a diterpene lactone isolated from the whole plant of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide.


The molecule <smiles>C[C@@]12CC[C@H]3[C@@]4(CCC[C@@]3([C@H]1CC[C@]([C@H]2CC5=CC(=O)C=C(C5=O)OC)(C)O)COC4=O)C</smiles> is a diterpenoid that is 15,17-epoxypodocarpan-15-one substituted by a hydroxy group at position 13, methyl groups at positions 8 and 13 and a (5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl group at position 14 (the 13alpha,14beta stereoisomer). Isolated from the marine sponge Petrosia corticata, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diterpenoid, a meroterpenoid, a gamma-lactone, an enol ether, a tertiary alcohol and a member of p-quinones.


The molecule <smiles>C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N</smiles> is a pteroic acid. It derives from a 2-aminopteridin-4-ol. It is a conjugate base of a 2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium. It is a conjugate acid of a 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate. It is a tautomer of a 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid and a 4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid.


The molecule <smiles>O[C@@H]1[C@@H](NC[C@@H](O)[C@@H]1O)C</smiles> <smiles>O[C@@H]1[C@@H](NC[C@@H](O)[C@@H]1O)C</smiles> is A hydroxypiperidine in which the three hydroxy substituents are located at positions 3, 4 and 5 together with an additional methyl substituent at position 2. It has the role of fungal metabolite . It is also related to or classified as triol , hydroxypiperidine .


The molecule <smiles>CCN1C(=C(C=N1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)OCCOC)C)O[C@@H](C)OC(=O)OC</smiles> is a 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate that has R-configuration. It has a role as a proherbicide. It is an enantiomer of a (S)-tolpyralate.


The molecule <smiles>O=C1[C@H]([C@@H](CCCC(=O)OC)CC1)CCCCC</smiles> <smiles>O=C1[C@H]([C@@H](CCCC(=O)OC)CC1)CCCCC</smiles> is (1S,2S)-3-oxo-2-pentylcyclopentane-1-butyric acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>[H]C([H])([H])I</smiles> <smiles>[H]C([H])([H])I</smiles> is A member of the class of  iodomethanes that is methane in which one of the hydrogens is replaced by iodine. It has the role of fumigant insecticide . It is also related to or classified as methyl halides , iodomethanes .


The molecule <smiles>C1=CC=C(C=C1)C/C(=N/O)/SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of (E)-1-(glutathion-S-yl)-2-phenylacetohydroximate. Major microspecies at pH 7.3. It is a conjugate base of a (Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate.


The molecule <smiles>Cc1ccncc1</smiles> <smiles>Cc1ccncc1</smiles> is A methylpyridine in which the methyl substituent is at position 4. It is also related to or classified as methylpyridine .


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is A purine ribonucleoside 5'-diphosphate having inosine as the nucleobase. It has the role of fundamental metabolite . It is a conjugate acid of IDP(3-) . It is also related to or classified as inosine phosphate , purine ribonucleoside 5'-diphosphate .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C[C@@H](OC(=O)C4=CC=CC=C4)[C@H](OC3C=C(O)C2)C5=CC(O)=C(O)C=C5)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C[C@@H](OC(=O)C4=CC=CC=C4)[C@H](OC3C=C(O)C2)C5=CC(O)=C(O)C=C5)CO</smiles> is epicatechin 5-O-beta-D-glucopyranoside-3-benzoate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C/C(=C/C(=O)[O-])/C=C/[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O</smiles> is a monocarboxylic acid anion that is the conjugate base of phaseic acid; major species at pH 7.3. It is a conjugate base of a phaseic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O</smiles> is an amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.


The molecule <smiles>[C@@H]1([C@@H]([C@H](O)[C@H](O1)CO)O)N2C=3N=CN=C(C3C=C2)N</smiles> <smiles>[C@@H]1([C@@H]([C@H](O)[C@H](O1)CO)O)N2C=3N=CN=C(C3C=C2)N</smiles> is an N-glycosylpyrrolopyrimidine that is adenosine in which the in the 5-membered ring that is not attached to the ribose moiety is replaced by a carbon. Tubercidin is produced in the culture broth of Streptomyces tubericidus. It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of bacterial metabolite . It is also related to or classified as ribonucleoside  . It is also related to or classified as N-glycosylpyrrolopyrimidine , antibiotic antifungal agent .


The molecule <smiles>c1cnc2ncncc2n1</smiles> <smiles>c1cnc2ncncc2n1</smiles> is pteridine. It is also related to or classified as pteridines , mancude organic heterobicyclic parent , azaarene , ortho-fused heteroarene .


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


The molecule <smiles>CCCCCCCCCCCCCCCc1cccc(O)c1O</smiles> <smiles>CCCCCCCCCCCCCCCc1cccc(O)c1O</smiles> is catechol substituted at position 3 with a pentadecyl group. It has the role of allergen . It is also related to or classified as catechols  .


The molecule <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1[C@@H](O)[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)C)CC5)(C)C)CC[C@]4(O3)C)C</smiles> <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1[C@@H](O)[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)C)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is GERI-BP001 A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)=O)O)O)O</smiles> <smiles>OC=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)=O)O)O)O</smiles> is A viscumneoside that is homoeriodictyol in which the hydroxy group at position 7 has been converted to the corresponding (6-O-acetyl)-beta-D-glucopyranoside. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has the role of plant metabolite . Its functional parent is 6-O-acetyl-beta-D-glucose . Its functional parent is homoeriodictyol .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as phenols  . It is also related to or classified as acetate ester  . It is also related to or classified as viscumneoside , flavanone glycoside .


The molecule <smiles>C(CC=1C=C(C(=CC1)OS([O-])(=O)=O)OC)[NH3+]</smiles> <smiles>C(CC=1C=C(C(=CC1)OS([O-])(=O)=O)OC)[NH3+]</smiles> is A zwitterion obtained by transfer of a proton from the sulfate to the amino group of 3-methoxytyramine sulfate; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O</smiles> is the conjugate base of sphingosine 1-phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a sphingosine 1-phosphate.


The molecule <smiles>C[C@H]1[C@@H]2[C@](C[C@@H](O1)O[C@H]3[C@@H]4[C@H]5C6=NC(=CS6)C(=O)N[C@@H](COC(=O)C7=C(CO4)C8=C(COC3=O)C=CC=C8N7O)C9=NC(=CS9)C1=NC(=C(C=C1C1=NC(=CS1)C(=O)N[C@H](C(=O)N/C(=C(\\C)/OC)/C1=NC(=CS1)C(=O)N5)[C@@H](C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)N)(OCN2C)C</smiles> is a heterodetic cyclic peptide isolated from Amycolatopsis fastidiosa. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)/C=C\\C=O</smiles> is a 3-phenylprop-2-enal that has Z configuration. It has a role as a volatile oil component. It is a member of cinnamaldehydes and a 3-phenylprop-2-enal.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C=C/C/C=C/CCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C=C/C/C=C/CCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (2E,5E)-tetradecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CCCC(=O)CCC</smiles> is a dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group. It has a role as a biomarker, a human xenobiotic metabolite, a human urinary metabolite and a rat metabolite. It derives from a hydride of a heptane.


The molecule <smiles>C12=C(C(=CC(=C2C(C(=C(O1)/C=C/C=3C=C(C=C(C3)OC(C)=O)OC(C)=O)C)=O)OC(C)=O)OC)OC</smiles> <smiles>C12=C(C(=CC(=C2C(C(=C(O1)/C=C/C=3C=C(C=C(C3)OC(C)=O)OC(C)=O)C)=O)OC(C)=O)OC)OC</smiles> is 6-desmethoxyhormothamnione triacetate. Its functional parent is 6-desmethoxyhormothamnione . It is also related to or classified as chromones .


The molecule <smiles>COP(O)(=O)OCCNC(N)=N</smiles> <smiles>COP(O)(=O)OCCNC(N)=N</smiles> is an organic phosphate that consists of phosphoethanolamine bearing N-amidino and O-methyl substituents. It is also related to or classified as guanidinoethyl methyl phosphates .


The molecule <smiles>CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of nonanoyl-CoA; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>O=C1O[C@@](O)(C(=O)C)C(=C1)C</smiles> <smiles>O=C1O[C@@](O)(C(=O)C)C(=C1)C</smiles> is Aspersclerolide A. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>N12[C@]([C@@](CC)(C1=O)[H])(C[C@H]([C@H]2C(=O)[O-])SCCNC(CCNC(=O)[C@@H](C(CO)(C)C)O)=O)[H]</smiles> <smiles>N12[C@]([C@@](CC)(C1=O)[H])(C[C@H]([C@H]2C(=O)[O-])SCCNC(CCNC(=O)[C@@H](C(CO)(C)C)O)=O)[H]</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1(=CC(=CC=C1O)CCN)OC</smiles> <smiles>C1(=CC(=CC=C1O)CCN)OC</smiles> is A monomethoxybenzene that is dopamine in which the hydroxy group at position 3 is replaced by a methoxy group. It is a metabolite of the neurotransmitter dopamine and considered a potential biomarker of pheochromocytomas and paragangliomas. It has the role of biomarker . It has the role of human urinary metabolite . It has the role of human blood serum metabolite . Its functional parent is dopamine .  It is also related to or classified as phenols  . It is also related to or classified as phenylethylamine  . It is also related to or classified as monomethoxybenzene , primary amino compound .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)[O-]</smiles> is the conjugate base of 3',4',5'-O-trimethyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a 3',4',5'-O-trimethyltricetin.


The molecule <smiles>CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)(C)CCC(=O)O)C(=C)C</smiles> is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite. It is a hydroxy monocarboxylic acid and a triterpenoid.


The molecule <smiles>O([C@H]1[C@H](O)C(O[C@@H](OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C2)C1O)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> <smiles>O([C@H]1[C@H](O)C(O[C@@H](OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C2)C1O)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Cladrastin 7-O-laminaribioside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)NC(=O)C)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is a polyprenyl phospho oligosaccharide that consists of the pentasaccharide alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).


The molecule <smiles>N[C@H]1CCOC1=O</smiles> <smiles>N[C@H]1CCOC1=O</smiles> is the L-enantiomer of homoserine lactone. It is also related to or classified as homoserine lactone  .


The molecule <smiles>F[Fe-3](F)(F)(F)(F)F</smiles> <smiles>F[Fe-3](F)(F)(F)(F)F</smiles> is hexafluoroferrate(3-). It is also related to or classified as iron coordination entity , perfluorometallate anion .


The molecule <smiles>C/C=C/CCCCCCCCCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester obtained by formal condensation of the carboxy group of (16E)-octadec-16-enoic acid with methanol.


The molecule <smiles>O1[C@@H](OC=2C=3CC[C@H](OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)C(OC(=O)C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)C1</smiles> <smiles>O1[C@@H](OC=2C=3CC[C@H](OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)C(OC(=O)C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)C1</smiles> is Viscutin 1. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O</smiles> <smiles>CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 15-deoxy-Delta(12,14)-prostaglandin J2. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O</smiles> is A 2'-deoxyribonucleoside 5'-triphosphate(4-) resulting from deprotonation of the triphosphate OH groups of 2'-deoxyuridine-5'-triphosphate (dUTP); major species at pH 7.3. It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-)  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCCCC(=O)[O-])O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (13R)-hydroxy-(7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is an intermediate in 13-series resolvins biosynthesis from DPA (omega-3). It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoic acid.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide consisting of an N-acetyl-alpha-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has the role of epitope . It is a conjugate acid of alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-) . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>S([C@H]1N(C(=O)[C@H](CC2=CC=C(OC[C@@H](O)C(O)(C)C)C=C2)N(C1=O)C)C)C</smiles> <smiles>S([C@H]1N(C(=O)[C@H](CC2=CC=C(OC[C@@H](O)C(O)(C)C)C=C2)N(C1=O)C)C)C</smiles> is Bilain D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>N12[C@]([C@@](C)(C1=O)[H])(C[C@H]([C@H]2C(=O)[O-])SCCNC(CCNC(=O)[C@@H](C(CO)(C)C)O)=O)[H]</smiles> <smiles>N12[C@]([C@@](C)(C1=O)[H])(C[C@H]([C@H]2C(=O)[O-])SCCNC(CCNC(=O)[C@@H](C(CO)(C)C)O)=O)[H]</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)NC1=C2C(=NC(=N1)SC)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an N-(adenosin-N(6)-ylcarbonyl)threonine in which the adenosine ring is carrying a 2-methylthio substituent. It is a N-(adenosin-N(6)-ylcarbonyl)threonine and a L-threonine derivative. It derives from an adenosine.


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C</smiles> is the organophosphate oxoanion of overall charge -4 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine.


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O</smiles> is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as myristoyl; major species at pH 7.3. It derives from a N-tetradecanoylsphinganine.


The molecule <smiles>[H]C([H])([H])Br</smiles> <smiles>[H]C([H])([H])Br</smiles> is A one-carbon compound in which the carbon is attached by single bonds to three hydrogen atoms and one bromine atom. It is produced naturally by marine algae. It has the role of fumigant insecticide . It has the role of marine metabolite . It has the role of algal metabolite . It is also related to or classified as bromohydrocarbon , methyl halides , bromomethanes .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(=O)C)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[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a branched tetrasaccharide chain consisting of mannose linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue to which is also linked (1->6) an alpha-L-fucosyl residue, the whole being linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>OC(=O)CC(C(OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O)C(O)=O</smiles> <smiles>OC(=O)CC(C(OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O)C(O)=O</smiles> is the 2-caffeoyl derivative of isocitric acid. Its functional parent is isocitric acid . It is a conjugate acid of 2-caffeoylisocitrate(3-) . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>CC/C=C/CCCC=O</smiles> is a monounsaturated fatty aldehyde that is octanal which has undergone formal dehydrogenation to give a double bond between positions 5 and 6. It is a monounsaturated fatty aldehyde and a volatile organic compound.


The molecule <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@@H](C([O-])=O)[NH3+])[NH3+])=O</smiles> <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@@H](C([O-])=O)[NH3+])[NH3+])=O</smiles> is an alpha-amino acid zwitterion resulting from a transfer of two protons from the carboxy groups to the amino groups of isonocardicin C; major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion  .


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


The molecule <smiles>CC(C)(O)C1Cc2cc(C3COc4c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)cc(O)c4C3=O)c(O)cc2O1</smiles> <smiles>CC(C)(O)C1Cc2cc(C3COc4c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)cc(O)c4C3=O)c(O)cc2O1</smiles> is Dalpanin. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>CCCC/C=C/C(=O)O</smiles> is a heptenoic acid with the double bond at position 2. It is a heptenoic acid and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>CNC(=O)C1=CC=CC2=C1C=CC(=C2)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)[NH3+])OC</smiles> is an organic cation obtained by protonation of the primary amino function of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an E-3810 free base.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](CO)O</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as icosanoyl; major species at pH 7.3. It is a conjugate base of a N-icosanoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2O)O)C(=O)O</smiles> <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2O)O)C(=O)O</smiles> is Squalestatin-H1. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1C(C)C)=O)CC2=COC=C2)C)CC3=CC=CC=C3)CC4=COC=C4)C</smiles> <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1C(C)C)=O)CC2=COC=C2)C)CC3=CC=CC=C3)CC4=COC=C4)C</smiles> is Endolide D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=C(C(=C1)Cl)N)C2=CNC=C2Cl</smiles> is a member of the class of pyrroles carrying chloro and 2-amino-3-chlorophenyl substituents at positions 3 and 4 respectively. It has a role as a bacterial metabolite and an androgen antagonist. It is an indole alkaloid, a member of monochlorobenzenes, a member of pyrroles and a substituted aniline.


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


The molecule <smiles>C1=CC(=CC(=C1)Cl)C(=O)NC2=NN=C(O2)C3=CN=CC=C3</smiles> <smiles>C1=CC(=CC(=C1)Cl)C(=O)NC2=NN=C(O2)C3=CN=CC=C3</smiles> is 3-chloro-N-[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyhexanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxyhexanoic acid. It is a conjugate acid of a 2-hydroxyhexanoyl-CoA(4-).


The molecule <smiles>O1C(OC2=C3C(CC(OC3=C4CC(O)C(OC4=C2)C5=CC(O)=C(O)C=C5)=O)C6=CC(O)=C(O)C=C6)C(O)C(O)C(O)C1CO</smiles> <smiles>O1C(OC2=C3C(CC(OC3=C4CC(O)C(OC4=C2)C5=CC(O)=C(O)C=C5)=O)C6=CC(O)=C(O)C=C6)C(O)C(O)C(O)C1CO</smiles> is Cinchonain Id 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C</smiles> <smiles>CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C</smiles> is bioresmethrin. It has the role of pyrethroid ester insecticide . It is also related to or classified as resmethrin  . It is also related to or classified as furans .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is dianion arising from deprotonation of the diphosphate OH groups of CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1O[C@@H]2[C@H](O)[C@H](OC=3C2=C(OC)C=C(O)C3CC=C(C)C)C4=CC=C(O)C=C4)CO[C@@H]5OC[C@@H](O)C(O)C5O</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1O[C@@H]2[C@H](O)[C@H](OC=3C2=C(OC)C=C(O)C3CC=C(C)C)C4=CC=C(O)C=C4)CO[C@@H]5OC[C@@H](O)C(O)C5O</smiles> is 3,4,7-Trihydroxy-5-methoxy-8-prenylflavan 4-O-(beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[O-]I(=O)=O</smiles> <smiles>[O-]I(=O)=O</smiles> is iodate. It is also related to or classified as iodine oxoanion , monovalent inorganic anion .


The molecule <smiles>[H]C(=O)C([O-])=O</smiles> <smiles>[H]C(=O)C([O-])=O</smiles> is the conjugate base of glyoxylic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>OC(=O)C1N=C(C=C(C1)/C=C/NCCC2=CC=C(O)C=C2)C(O)=O</smiles> <smiles>OC(=O)C1N=C(C=C(C1)/C=C/NCCC2=CC=C(O)C=C2)C(O)=O</smiles> is 4-[(e)-2-{[2-(4-hydroxyphenyl)ethyl]amino}vinyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O(C(C=1C=CC(=CC1)OS(O)(=O)=O)=O)CCC</smiles> <smiles>O(C(C=1C=CC(=CC1)OS(O)(=O)=O)=O)CCC</smiles> is A benzoate ester that is propyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is 4-hydroxybenzoic acid . It is a conjugate acid of propyl 4-hydroxybenzoate sulfate(1-) . It is also related to or classified as benzoate ester , aryl sulfate .


The molecule <smiles>CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(CN3C(=NC(=N3)C)C)O)CC4=CC=CC=C4)C</smiles> <smiles>CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(CN3C(=NC(=N3)C)C)O)CC4=CC=CC=C4)C</smiles> is 5-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]-2-methyl-1-(phenylmethyl)-3-indolecarboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a triglyceride that is glycerol in which all three hydroxy groups have been formally esterified with stearic acid. It has a role as a plant metabolite and a Caenorhabditis elegans metabolite. It derives from an octadecanoic acid.


The molecule <smiles>CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N.[Zn+2].[Zn+2]</smiles> is a mixture of three allergens: diphenylguanidine, zinc dibutyldithiocarbamate and zinc diethyldithiocarbamate, chemicals used as fungicides and pesticides, and also in the manufacture of many rubber products. It contains a zinc dibutyldithiocarbamate, a zinc diethyldithiocarbamate and a 1,3-diphenylguanidine.


The molecule <smiles>C/C/1=C\\C[C@H]2[C@@H](C/C(=C/CC1)/C)OC(=O)C2=C</smiles> is a germacranolide isolated from Inula racemosa, Rudbeckia laciniata and Stevia polyphylla. It has a role as a plant metabolite. It derives from an 8beta-hydroxygermacra-1(10),4,11(13)-trien-12-oate.


The molecule <smiles>C1CC2=C(C[C@H]1N3C(=CNC3=S)CN)C=C(C=C2F)F</smiles> is a member of the class of 1,3-dihydroimidazole-2-thiones that is 1,3-dihydro-2H-imidazole-2-thione in which one of the nitrogens is substituted by a 5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl group while the carbon adjacent to it is substituted by an aminomethyl group (the S enantiomer). It is a potent and selective inhibitor of both bovine and human dopamine beta-hydroxylase, an enzyme that catalyzes the conversion of dopamine to norepinephrine. It has a role as an EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor. It is a member of tetralins, an organofluorine compound, a primary amino compound and a member of 1,3-dihydroimidazole-2-thiones.


The molecule <smiles>OS(O)(=O)=O.OS(O)(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O</smiles> <smiles>OS(O)(=O)=O.OS(O)(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O</smiles> is an aminoglycoside sulfate salt obtained by combining amikacin with two molar equivalents of sulfuric acid. It has the role of antimicrobial agent . It has the role of antibacterial drug . It has the role of nephrotoxic agent . It is also related to or classified as aminoglycoside sulfate salt .


The molecule <smiles>C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3</smiles> is a 1,5-dihydroimidazo[2,1-]quinazoline having an oxo substituent at the 2-position and chloro substituents at the 6- and 7-positions. It has a role as an anticoagulant, a platelet aggregation inhibitor, an antifibrinolytic drug and a cardiovascular drug.


The molecule <smiles>O1[C@@H](O[C@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(O)C(O)[C@H](O)C1CO</smiles> <smiles>O1[C@@H](O[C@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(O)C(O)[C@H](O)C1CO</smiles> is Epicatechin 3-O-beta-D-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)C([O-])=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O</smiles> <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)C([O-])=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O</smiles> is A tricarboxylic acid trianion that is the conjugate base of glycyrrhizinic acid. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>CNCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> <smiles>CNCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is A derivative of uridine, bearing an additional methylaminomethyl substituent at position 5 on the uracil ring. It is also related to or classified as uridines .


The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O</smiles> <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O</smiles> is 7,8-dihydroneopterin 3'-triphosphate. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 7,8-dihydroneopterin 3'-triphosphate(4-) . It is also related to or classified as neopterins , pterin phosphate , dihydropterin .


The molecule <smiles>O(C(C=1C=CC(=CC1)OS([O-])(=O)=O)=O)CC</smiles> <smiles>O(C(C=1C=CC(=CC1)OS([O-])(=O)=O)=O)CC</smiles> is A phenyl sulfate oxoanion that is the conjugate base of ethyl 4-hydroxybenzoate sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>CC(C)CCCC(C)C(=O)[O-]</smiles> is a methyl-branched fatty acid anion that is the conjugate base of 2,6-dimethylheptanoic acid, arising from the deprotonation of the carboxy group. It is a methyl-branched fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 2,6-dimethylheptanoic acid.


The molecule <smiles>S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCC[NH+]4CCCCC4)C=C3)C5=CC=C(O)C=C5</smiles> <smiles>S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCC[NH+]4CCCCC4)C=C3)C5=CC=C(O)C=C5</smiles> is an ammonium ion resulting from the protonation of the piperidine nitrogen of raloxifene. The major species at pH 7.3. It is a conjugate acid of raloxifene . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxybutanoyl-CoA. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a (S)-3-hydroxybutyric acid. It is a conjugate acid of a (S)-3-hydroxybutanoyl-CoA(4-).


The molecule <smiles>CC(C)NCC(COC1=CC=C(C=C1)CCOC)O</smiles> is a propanolamine that is 1-(propan-2-ylamino)propan-2-ol substituted by a 4-(2-methoxyethyl)phenoxy group at position 1. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, a xenobiotic and an environmental contaminant. It is a propanolamine, an aromatic ether, a secondary alcohol and a secondary amino compound.


The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/CO)/C)/C</smiles> is the (R-enantiomer of an apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having hydroxy substituents at the 3- and 12'-positions.


The molecule <smiles>O=C(OC[C@@H]1N=C(N2CC[C@H]([C@@]32[C@H]1N=C(N)N3)O)N)C</smiles> <smiles>O=C(OC[C@@H]1N=C(N2CC[C@H]([C@@]32[C@H]1N=C(N)N3)O)N)C</smiles> is [(3aS,4R,10R,10aS)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl acetate. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>CC(C)NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1</smiles> <smiles>CC(C)NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1</smiles> is an imidazolidine-2,4-dione in which the nitrogen at position 1 is substituted by an N-(isopropyl)carboxamide group while that at position 3 is substituted by a 3,5-dichlorophenyl group. A contact fungicide, it blocks the growth of the fungal mycelium and inhibits the germination of fungal spores. It is used on fruit and vegetable crops affected by various fungal diseases. It is also used as a nematicide. It has the role of nematicide . It has the role of antifungal agrochemical . It is also related to or classified as imidazolidine-2,4-dione , ureas , imidazole fungicide , dichlorophenyl dicarboximide fungicide , benzenes .


The molecule <smiles>NC(N[C@@H](C([O-])=O)C1=CC=CC=C1)=O</smiles> <smiles>NC(N[C@@H](C([O-])=O)C1=CC=CC=C1)=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of N-carbamoyl-D-phenylglycine. The major microspecies species at pH 7.3. Its functional parent is D-alpha-phenylglycine . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O=C([O-])C(C(=O)O)C</smiles> <smiles>O=C([O-])C(C(=O)O)C</smiles> is A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of methylmalonic acid. It has the role of human metabolite . It is a conjugate acid of methylmalonate(2-) . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>FS(F)(=O)=O</smiles> <smiles>FS(F)(=O)=O</smiles> is sulfuryl difluoride. It has the role of fumigant insecticide . It is also related to or classified as sulfuryl halide .


The molecule <smiles>S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C.[Na+].O</smiles> <smiles>S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C.[Na+].O</smiles> is Sodium taurodeoxycholate hydrate. Its functional parent is taurodeoxycholic acid . It is also related to or classified as cholanoid .


The molecule <smiles>C1(C=C(CC=2C1=C(C=3C(=C4[C@@]5(C=CO[C@@]5(OC4=CC3C2O)[H])[H])O)O)O)=O</smiles> <smiles>C1(C=C(CC=2C1=C(C=3C(=C4[C@@]5(C=CO[C@@]5(OC4=CC3C2O)[H])[H])O)O)O)=O</smiles> is (4S,8R)-2,13,16,20-tetrahydroxy-7,9-dioxapentacyclo[10.8.0.0(3,10).0(4,8).0(14,19)]icosa-1(12),2,5,10,13,16,19-heptaen-18-one. Its functional parent is versicolorin A . It is also related to or classified as polyphenol , organic heteropentacyclic compound , cyclic acetal .


The molecule <smiles>O=C(O)CCCCCCCC(O)C(O)CC(O)C(O)CC(O)C(O)C/C=C/CCCCCCCCC</smiles> <smiles>O=C(O)CCCCCCCC(O)C(O)CC(O)C(O)CC(O)C(O)C/C=C/CCCCCCCCC</smiles> is (E)-9,10,12,13,15,16-hexahydroxyoctacos-18-enoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC</smiles> <smiles>[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC</smiles> is A vinca alkaloid with formula C46H56N4O10 found in the Madagascar periwinkle, Catharanthus roseus. It is used (commonly as the corresponding sulfate salt)as a chemotherapy drug for the treatment of leukaemia, lymphoma, myeloma, breast cancer and head and neck cancer. It has the role of drug . It has the role of antineoplastic agent . It has the role of tubulin modulator . It has the role of microtubule-destabilising agent . It has the role of plant metabolite .  It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  .    It is also related to or classified as acetate ester  . It is also related to or classified as formamides , vinca alkaloid , organic heterotetracyclic compound , organic heteropentacyclic compound , tertiary amino compound .


The molecule <smiles>[C@H]1(C(=CC([C@@H]([C@H]1O)O)=O)COP(O)(=O)O)O</smiles> <smiles>[C@H]1(C(=CC([C@@H]([C@H]1O)O)=O)COP(O)(=O)O)O</smiles> is A hydroxyalkyl phosphate that is valienone carrying a single monophosphate substituent at position 7. Its functional parent is valienone .    It is also related to or classified as enone  . It is also related to or classified as triol , hydroxyalkyl phosphate , cyclohexenones .


The molecule <smiles>CC[N+](C)(C)C1=CC(=CC=C1)O</smiles> is a quaternary ammonium ion that is N-ethyl-N,N-dimethylanilinium in which one of the meta positions is substituted by a hydroxy group. It is a reversible inhibitor of cholinesterase, with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes). The chloride salt is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a diagnostic agent and an antidote. It is a quaternary ammonium ion and a member of phenols.


The molecule <smiles>CC1=C2CC=C3[C@](C2=CC(=C1O)O)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C</smiles> is a pentacyclic triterpenoid with formula C29H40O4, originally isolated from the root bark of Tripterygium regelii. It has a role as a plant metabolite and an apoptosis inducer. It is a pentacyclic triterpenoid, a monocarboxylic acid and a member of benzenediols.


The molecule <smiles>[C@@H]1(NC(NC1=O)=O)C2=CC=CC=C2</smiles> <smiles>[C@@H]1(NC(NC1=O)=O)C2=CC=CC=C2</smiles> is A D-5-monosubstituted hydantoin that is  imidazolidine-2,4-dione in which the pro-R hydrogen at position 5 has been replaced by a phenyl group. It is also related to or classified as D-5-monosubstituted hydantoin  .


The molecule <smiles>CSCC[C@H](C(=O)[O-])N</smiles> is the D-enantiomer of methioninate. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-methionine. It is an enantiomer of a L-methioninate.


The molecule <smiles>O(C(C=1C=CC(=CC1)OS(O)(=O)=O)=O)CC</smiles> <smiles>O(C(C=1C=CC(=CC1)OS(O)(=O)=O)=O)CC</smiles> is A benzoate ester that is ethyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is 4-hydroxybenzoic acid . It is a conjugate acid of ethyl 4-hydroxybenzoate sulfate(1-) . It is also related to or classified as ethyl ester  . It is also related to or classified as benzoate ester , aryl sulfate .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)N)O)O</smiles> is an amino disaccharide consisting of alpha- and beta-D-kanosaminyl residues joined by a (1<->1)-linkage. It has a role as an antimicrobial agent and a metabolite. It is a glycosyl glycoside derivative and an amino disaccharide. It is a conjugate base of a 3,3'-neotrehalosadiamine(2+).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)OC3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> is an amino tetrasaccharide consisting of alpha-D-mannosyl, D-mannosyl, 2-acetamido-beta-D-glucosyl and 2-acetamido-D-glucosyl residues joined in sequence by (1->6), (1->4), and (1->4) glycosidic bonds. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a mannooligosaccharide derivative.


The molecule <smiles>NCC(=O)NCC(O)=O</smiles> <smiles>NCC(=O)NCC(O)=O</smiles> is A dipeptide formed from glycine residues. It has the role of human metabolite . Its functional parent is glycine . It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(O)=N1</smiles> <smiles>NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(O)=N1</smiles> is 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid. Its functional parent is 2-aminopteridin-4-ol . It is a conjugate acid of 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate . It is also related to or classified as pteroic acid .


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


The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO</smiles> is a benzamide resulting from the formal condensation of the carboxy group of 4-(dimethylamino)benzoic acid with the amino group of 7-amino-N-hydroxyheptanamide. It is a potent inhibitor of histone deacetylases and induces cell cycle arrest and apoptosis in several human cancer cell lines. It has a role as an apoptosis inducer, an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of benzamides, a hydroxamic acid, a secondary carboxamide and a tertiary amino compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxydocosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxydocoscanoyl-CoA; major species at pH 7.3. It is a 3-hydroxydocosanoyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S)-3-hydroxydocosanoyl-CoA.


The molecule <smiles>CCC/C=C/C=C\\C(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C)CO)C)O)C</smiles> is a phorbol ester that is 4-deoxyphorbol in which the hydroxy groups at positions 12 and 13 have been replaced by octa-2,4-dienoyloxy and acetyloxy groups respectively. It has a role as a plant metabolite. It is a phorbol ester, an acetate ester and a primary allylic alcohol.


The molecule <smiles>OI(O)(O)(O)([O-])=O</smiles> <smiles>OI(O)(O)(O)([O-])=O</smiles> is A monovalent inorganic anion obtained by deprotonation of one of the six OH groups in orthoperiodic acid  acid. It is a conjugate acid of orthoperiodate(2-) . It is also related to or classified as orthoperiodate ion , monovalent inorganic anion .


The molecule <smiles>CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F</smiles> is a pyridinecarboxamide obtained by condensation of 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]pyridine-2-carboxylic acid with methylamine. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a hepatotoxic agent. It is an aromatic ether, a pyridinecarboxamide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes, a member of monofluorobenzenes and a member of phenylureas.


The molecule <smiles>C=1(C(=CC=CC1)NC(NC=2C=CC(=CC2)C=3C4=C(C=CC3)NN=C4N)=O)C</smiles> <smiles>C=1(C(=CC=CC1)NC(NC=2C=CC(=CC2)C=3C4=C(C=CC3)NN=C4N)=O)C</smiles> is A member of the class of indazoles that is linifanib in which the 2-fluoro-5-methylphenyl group has been replaced by a 2-methylphenyl group. A cell-permeable 3-aminoindazolylurea compound, it acts as a potent and ATP-competitive inhibitor of VEGFR2/KDR (IC50 = 3 nM) as well as Flt3 and cKit (IC50 = 4 to 20 nM). Shown to block VEGF-induced VEGFR2 phosphorylation in 3T3-murine fibroblasts in vitro. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It is also related to or classified as phenylureas , aromatic amine , ring assembly , indazoles .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#24 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#24 and a (3R,13R)-3,13-dihydroxymyristic acid. It is a conjugate acid of a bhas#24(1-).


The molecule <smiles>CC1CCC(C(=O)C1)=C(C)C</smiles> <smiles>CC1CCC(C(=O)C1)=C(C)C</smiles> is A p-menthane monoterpenoid that is cyclohexan-1-one substituted by a methyl group at position 5 and a propan-2-ylidene group at position 2. It has the role of volatile oil component . It has the role of plant metabolite .  It is also related to or classified as enone  . It is also related to or classified as p-menthane monoterpenoid .


The molecule <smiles>[C@@H](N)(C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(O)=O)CCSC</smiles> <smiles>[C@@H](N)(C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(O)=O)CCSC</smiles> is A tripeptide composed of L-methionine, L-alanine, and L-methionine joined in sequence by peptide linkages. Its functional parent is L-methionine . Its functional parent is L-alanine . It is also related to or classified as tripeptide  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)C1O)[C@@H](O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)C1O)[C@@H](O)CO</smiles> is the furanose form of L-galactose. It is also related to or classified as L-galactose  .


The molecule <smiles>CC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC(N)=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC(N)=O)C6(C)C)[Co--]345C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O</smiles> <smiles>CC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC(N)=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC(N)=O)C6(C)C)[Co--]345C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O</smiles> is A cobalt corrinoid that is the conjugate base of adenosylcobyric acid, obtained by deprotonation of the carboxy group. It is also related to or classified as cobalt corrinoid .


The molecule <smiles>[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC</smiles> <smiles>[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC</smiles> is the bisbenzenesulfonate salt of atracurium. It has the role of nicotinic antagonist . It has the role of muscle relaxant . It is also related to or classified as quaternary ammonium salt , organosulfonate salt .


The molecule <smiles>[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@]12[H]</smiles> <smiles>[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@]12[H]</smiles> is cyproterone. It has the role of androgen antagonist . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 20-oxo steroid , chlorinated steroid .


The molecule <smiles>O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@H](O)[C@H](OC(=O)C)C5)[H])C)([C@@H](O)C3)[H])[H])(C2)[H])C)([C@@](O)([C@]16OC([C@H](C6)C)(C)C)C)[H])[H]</smiles> <smiles>O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@H](O)[C@H](OC(=O)C)C5)[H])C)([C@@H](O)C3)[H])[H])(C2)[H])C)([C@@](O)([C@]16OC([C@H](C6)C)(C)C)C)[H])[H]</smiles> is 22-epi-Hippurin-1. It is also related to or classified as steroid  . It is also related to or classified as oxaspiro compound .


The molecule <smiles>O=C(O)CCCCCCCC(O)C(O)CC(O)C(O)CC(O)C(O)C/C=C/CCCCCCCC</smiles> <smiles>O=C(O)CCCCCCCC(O)C(O)CC(O)C(O)CC(O)C(O)C/C=C/CCCCCCCC</smiles> is (E)-9,10,12,13,15,16-hexahydroxyheptacos-18-enoic acid. It is also related to or classified as very long-chain fatty acid  .


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


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (11Z)-icosenoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:4. It derives from an alpha-linolenic acid and an (11Z)-icos-11-enoic acid.


The molecule <smiles>C([C@H](COP(=O)(O)OCC(CO)O)O)O</smiles> is a glycerophosphoglycerol where both glycerol moieties are attached at primary positions and one stereocentre has R-configuration. It is a conjugate acid of a sn-glycero-3-phosphoglycerol(1-).


The molecule <smiles>CCOC1=CC=CC=C1OCC[NH2+][C@@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N</smiles> is a secondary ammonium ion resulting from the secondary amino group of ent-tamsulosin. The major species at pH 7.3. It is a conjugate acid of an ent-tamsulosin. It is an enantiomer of a tamsulosin(1+).


The molecule <smiles>C=CCC(=O)NCC(=O)O</smiles> is an N-acylglycine with an acyl group that is but-3-enoyl. It has a role as a metabolite. It derives from a glycine and a but-3-enoic acid.


The molecule <smiles>C(CC=1C=C(C=CC1)OS(O)(=O)=O)C(O)=O</smiles> <smiles>C(CC=1C=C(C=CC1)OS(O)(=O)=O)C(O)=O</smiles> is A monocarboxylic acid that is propionic acid carrying a 3-sulfooxyphenyl substituent at C-3. It has the role of metabolite . Its functional parent is propionic acid . It is a conjugate acid of 3-(3-sulfooxyphenyl)propanoic acid anion . It is a conjugate acid of 3-(3-sulfooxyphenyl)propanoate(2-) . It is also related to or classified as monocarboxylic acid , aryl sulfate .


The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C([O-])=O</smiles> <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of 4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>CCOC1=C(C=CC(=C1)C=C2C(=NN(C2=O)C3=CC=CC=C3)C)OC(=O)C4=CC=CS4</smiles> <smiles>CCOC1=C(C=CC(=C1)C=C2C(=NN(C2=O)C3=CC=CC=C3)C)OC(=O)C4=CC=CS4</smiles> is 2-thiophenecarboxylic acid [2-ethoxy-4-[(3-methyl-5-oxo-1-phenyl-4-pyrazolylidene)methyl]phenyl] ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> <smiles>COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> is A polyprenylbenzoquinone that is 2-decaprenyl-1,4-benzoquinone carrying additional methyl and methoxy substituents at positions 3 and 6 respectively. It has the role of bacterial metabolite . It has the role of human metabolite . It is also related to or classified as 2-methoxy-5-methyl-6-all-trans-polyprenylbenzoquinone .


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


The molecule <smiles>C1[C@@H]([C@H](N1CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)O)C(=O)O)O</smiles> is a member of mugineic acids. It derives from a mugineic acid. It is a conjugate acid of a 3-epi-3-hydroxy-2'-deoxymugineate.


The molecule <smiles>CC(CC[C@H](N)C(O)=O)NC(N)=N</smiles> <smiles>CC(CC[C@H](N)C(O)=O)NC(N)=N</smiles> is A non-proteinogenic L-alpha-amino acid that is L-arginine substituted by a methyl group at position 5. Its functional parent is L-arginine . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>[H]C(=O)C1=CC=C(C=C1)C(O)=O</smiles> <smiles>[H]C(=O)C1=CC=C(C=C1)C(O)=O</smiles> is A member of the class of benzoic acids that is benzoic acid substituted by a formyl group at position 4. It has the role of plant metabolite . It is a conjugate acid of 4-formylbenzoate . It is also related to or classified as benzaldehydes , benzoic acids , monocarboxylic acid .


The molecule <smiles>C(/C=C\CCC)=O</smiles> <smiles>C(/C=C\CCC)=O</smiles> is A 2-hexenal in which the olefinic double bond has Z configuration. It has the role of plant metabolite . It is also related to or classified as 2-hexenal  .


The molecule <smiles>C[NH2+]CCc1ccc(O)cc1</smiles> <smiles>C[NH2+]CCc1ccc(O)cc1</smiles> is the conjugate acid of N-methyltyramine; major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of N-methyltyramine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)OS(=O)(=O)O</smiles> is a steroid sulfate that is 2-hydroxy-17beta-estradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It is a steroid sulfate, a 17beta-hydroxy steroid and a 2-hydroxy steroid. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate acid of a 2-hydroxy-17beta-estradiol 3-sulfate(1-).


The molecule <smiles>NCCCNCCSP(O)(O)=O</smiles> <smiles>NCCCNCCSP(O)(O)=O</smiles> is an organic thiophosphate that is the S-phospho derivative of 2-[(3-aminopropyl)amino]ethanethiol. A prodrug for the free thiol, WR-1065, which is used as a cytoprotectant in cancer chemotherapy and radiotherapy. It has the role of antioxidant . It has the role of prodrug . It has the role of radiation protective agent . Its functional parent is cysteamine . It is also related to or classified as diamine  . It is also related to or classified as organic thiophosphate .


The molecule <smiles>COC1=CC=C(C=C1)N(C(=O)CN2C3=CC=CC=C3N=N2)C4(CCCCC4)C(=O)NC5CCCC5</smiles> is an organooxygen compound and an organonitrogen compound. It has a role as an anticoronaviral agent. It derives from an alpha-amino acid.


The molecule <smiles>[Hg++]</smiles> <smiles>[Hg++]</smiles> is mercury(2+). It has the role of Escherichia coli metabolite .  It is also related to or classified as monoatomic dication  . It is also related to or classified as mercury cation , divalent metal cation .


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


The molecule <smiles>C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H]([C@@]4(C(=O)O)C)O)C)[H]</smiles> <smiles>C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H]([C@@]4(C(=O)O)C)O)C)[H]</smiles> is A steroid acid that is 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene in which the hydrogen at the 4beta position has been replaced by a carboxy group. It is a conjugate acid of 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylate . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as steroid acid .


The molecule <smiles>[H][C@@]12CCC3=Cc4oncc4C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#C</smiles> <smiles>[H][C@@]12CCC3=Cc4oncc4C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#C</smiles> is danazol. It has the role of geroprotector . It has the role of anti-estrogen . It has the role of estrogen antagonist . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as terminal acetylenic compound  .


The molecule <smiles>O(C1[C@@H](O)[C@H](OC(=O)C(C)C)C(O[C@H]1OCCCC)COC(=O)C(C)C)[C@@H]2OC([C@H](OC(=O)C(C)C)[C@H](OC(=O)C)C2OC(=O)CCC)C</smiles> <smiles>O(C1[C@@H](O)[C@H](OC(=O)C(C)C)C(O[C@H]1OCCCC)COC(=O)C(C)C)[C@@H]2OC([C@H](OC(=O)C(C)C)[C@H](OC(=O)C)C2OC(=O)CCC)C</smiles> is Butyl 3'-O-acetyl-2'-O-butanoyl-4,6,4'-tri-O-(2-methylpropanoyl)-neohesperidoside. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(O)=O</smiles> <smiles>NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(O)=O</smiles> is an a N(2)-phenylacetylglutamine having L-configuration. It has the role of human metabolite . It is a conjugate acid of N(2)-phenylacetyl-L-glutaminate . It is also related to or classified as N(2)-phenylacetylglutamine  .


The molecule <smiles>O=C(O)CCCCCCCC(O)C(O)CC(O)C(O)CC(O)C(O)C/C=C/CCCCCCC</smiles> <smiles>O=C(O)CCCCCCCC(O)C(O)CC(O)C(O)CC(O)C(O)C/C=C/CCCCCCC</smiles> is (E)-9,10,12,13,15,16-hexahydroxyhexacos-18-enoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CCN1/C(=C\\C=C\\C=C\\C=C\\C2=[N+](C3=C(C2)C=C(C=C3)S(=O)(=O)[O-])CCCCCC(=O)O)/CC4=C1C=CC(=C4)S(=O)(=O)O</smiles> is a C7-cyanine dye having differentially-substituted 2-indolyl units at each end. It has a role as a fluorochrome. It derives from a C7-indocyanine.


The molecule <smiles>C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)OCC(=O)O</smiles> is a monocarboxylic acid that is glycolic acid in which the hydrogen attached to the 2-hydroxy group is replaced by a 1-benzyl-1H-indazol-3-yl group. Although it has anti-inflammatory, antinecrotic, choleretic and antilipidaemic properties and has been used for the treatment of various inflammatory skin disorders, its principal effect is to inhibit the denaturation of proteins. Its lysine salt is used in the management of cataracts. It has a role as a radical scavenger and a non-steroidal anti-inflammatory drug. It is a member of indazoles and a monocarboxylic acid.


The molecule <smiles>CC[N+](C)(C)C</smiles> <smiles>CC[N+](C)(C)C</smiles> is A quarternary ammonium cation having one ethyl and three methyl substituents around the central nitrogen. It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CCCCCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid that is the conjugate acid of C17 sphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C17 sphingosine.


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


The molecule <smiles>C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O</smiles> is a C21-steroid that is cortisone bearing an additional hydroxy substituent at the 6beta-position. It is produced as a metabolite of cortisol by cytochrome p450-3A4 (CYP3A4, an important enzyme involved in the metabolism of a variety of exogenous and endogenous compounds) and can be used to detect moderate and potent CYP3A4 inhibition in vivo. It has a role as a probe and a human metabolite. It is a C21-steroid, a 6beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 21-hydroxy steroid, a 20-oxo steroid, a 17alpha-hydroxy steroid, an 11-oxo steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a cortisone.


The molecule <smiles>O=C([C@]1([C@](O)(C=CC=2[C@@H]1[C@@H](O)C[C@@H](C2)C)C)C)CCOC</smiles> <smiles>O=C([C@]1([C@](O)(C=CC=2[C@@H]1[C@@H](O)C[C@@H](C2)C)C)C)CCOC</smiles> is (4R*, 5S*, 6S*, 8S*, 13R*)-1-(2,8-dihydroxy-1,2,6-trimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl)-3-methoxy-propan-1-one. It is also related to or classified as tertiary alcohol  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C</smiles> is 1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C=C/1\\[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4</smiles> is an indole alkaloid obtained by selective hydrogenation of the 1,2-position of vomilenine. It is an indole alkaloid and a hemiaminal. It derives from a vomilenine.


The molecule <smiles>[C@@H](N)(C(=O)N[C@@H](CC=1C=CC(=CC1)O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CCCCN</smiles> <smiles>[C@@H](N)(C(=O)N[C@@H](CC=1C=CC(=CC1)O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CCCCN</smiles> is A tripeptide composed of L-lysine, L-tyrosine and L-glutamic acid joined in sequence by peptide linkages. Its functional parent is L-glutamic acid . Its functional parent is L-tyrosine . Its functional parent is L-lysine . It is also related to or classified as tripeptide  .


The molecule <smiles>CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A short chain fatty acyl-CoA(4-) that is the tetraanion of isovaleryl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as short chain fatty acyl-CoA(4-)  .


The molecule <smiles>CC1=C2/N=C(/C=C3\N=C([C@@H](CCC([O-])=O)C3(C)C)\C(C)=C3/N([Co+]C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O</smiles> <smiles>CC1=C2/N=C(/C=C3\N=C([C@@H](CCC([O-])=O)C3(C)C)\C(C)=C3/N([Co+]C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O</smiles> is conjugate base of adenosylcob(III)yrinic acid a,c-diamide. It is also related to or classified as pentacarboxylic acid anion .


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a myo-inositol tetrakisphosphate having the phosphate groups placed at the 1-, 3-, 4- and 6-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a myo-inositol 1,3,4,6-tetrakisphosphate(8-).


The molecule <smiles>O=C(O)CCCCCCCC(O)C(O)CC(O)C(O)C(O)C(O)C/C=C/CCCCCC</smiles> <smiles>O=C(O)CCCCCCCC(O)C(O)CC(O)C(O)C(O)C(O)C/C=C/CCCCCC</smiles> is (E)-9,10,12,13,14,15-hexahydroxytetracos-17-enoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>Br.CC1=CC=C(C=C1)C(=O)CN1C(=N)SC2=C1CCCC2</smiles> <smiles>Br.CC1=CC=C(C=C1)C(=O)CN1C(=N)SC2=C1CCCC2</smiles> is A hydrobromide salt prepared from 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone and one equivalent of hydrogen bromide. It is a chemical that inhibits p53-mediated gene activation and apoptosis. It has the role of p53 inhibitor . It has the role of hepatoprotective agent . It has the role of apoptosis inhibitor . It has the role of aryl hydrocarbon receptor agonist . It is also related to or classified as hydrobromide  .


The molecule <smiles>[H]\C(C)=N\O</smiles> <smiles>[H]\C(C)=N\O</smiles> is the (Z)-stereoisomer of acetaldehyde oxime. It is also related to or classified as acetaldehyde oxime  .


The molecule <smiles>C[C@@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O)CO)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a linear tetrasaccharide that consists of a 6-C-methyl-D-mannosyl residue at the non-reducing end and three D-mannosyl resides joined by sequential alpha-(1->2)-, alpha-(1->2)- and alpha-(1->3)-linkages. It is a deoxy oligosaccharide and a tetrasaccharide.


The molecule <smiles>S(OC(CC(O)=O)C(O)=O)(O)(=O)=O</smiles> <smiles>S(OC(CC(O)=O)C(O)=O)(O)(=O)=O</smiles> is SCHEMBL9567921. It is also related to or classified as alkyl sulfate , fatty acid derivative .


The molecule <smiles>O=C(OC[C@@H]1N=C(N2CCC([C@@]32[C@H]1N=C(N)N3)(O)O)N)C</smiles> <smiles>O=C(OC[C@@H]1N=C(N2CCC([C@@]32[C@H]1N=C(N)N3)(O)O)N)C</smiles> is [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl acetate. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>c1ccc2c(c1)ccc1cc3c(ccc4ccccc34)cc21</smiles> <smiles>c1ccc2c(c1)ccc1cc3c(ccc4ccccc34)cc21</smiles> is dibenz[a,h]anthracene. It has the role of mutagen . It is also related to or classified as ortho-fused polycyclic arene .


The molecule <smiles>CC(=O)NC1C(C([C@H](OC1O)CO)O)O</smiles> is any N-acetylhexosamine in which the hexosamine has D-configuration. The structure provided is an illustrative example of the pyranose form of an N-acetyl-D-hexosamine.


The molecule <smiles>C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)O)(C)C)C</smiles> is a limonoid that is the 7-deacetyl derivative of gedunin. It has been isolated from Azadirachta indica. It has a role as a metabolite, a plant metabolite, an antimalarial and an anti-inflammatory agent. It is an enone, a cyclic terpene ketone, an epoxide, a member of furans, a limonoid, a pentacyclic triterpenoid and a delta-lactone. It derives from a gedunin.


The molecule <smiles>NCCS([O-])=O</smiles> <smiles>NCCS([O-])=O</smiles> is an  organosulfinate oxoanion resulting from the deprotonation of the sulfinic acid group of hypotaurine. It is also related to or classified as organosulfinate oxoanion  .


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


The molecule <smiles>CC(CC(=O)[O-])[NH3+]</smiles> <smiles>CC(CC(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion that is 3-aminobutanoic acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a conjugate acid of 3-aminobutyrate . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C1=CC(=CC=C1CC(C(=O)O)N)OP(=O)(O)O</smiles> is a non-proteinogenic alpha-amino acid that is tyrosine phosphorylated at the phenolic hydroxy group. It is an O-phosphoamino acid, a tyrosine derivative, a non-proteinogenic alpha-amino acid and an aromatic amino acid. It is a conjugate acid of an O(4)-phosphonatotyrosine(2-).


The molecule <smiles>C1=2C(=N[C@H](CN1)[C@H]([C@H](C)O)O)C(N=C(N2)N)=O</smiles> <smiles>C1=2C(=N[C@H](CN1)[C@H]([C@H](C)O)O)C(N=C(N2)N)=O</smiles> is A 6,7-dihydrobiopterin that has R configuration at position 6 and in which the 1,2-dihydroxypropyl substituent has 1R,2S configuration. It is also related to or classified as 6,7-dihydrobiopterin  .


The molecule <smiles>CCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-pentadecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-pentadecylglycerone 3-phosphate.


The molecule <smiles>C1=CC=C(C(=C1)CNC(=O)CNCC(C2=CC=CC=C2Cl)O)F</smiles> is a secondary carboxamide that is 2-amino-1-(2-chlorophenyl)ethanol in which one of the amino hydrogens is substituted by a 2-[(2-fluorobenzyl)amino]-2-oxoethyl group. It is a monofluorobenzene, a member of monochlorobenzenes, a secondary alcohol, a secondary carboxamide and a secondary amino compound.


The molecule <smiles>C=1C(=CC=C(C1)O)C(C=C)C=CC2=CC=C(C=C2)O</smiles> <smiles>C=1C(=CC=C(C1)O)C(C=C)C=CC2=CC=C(C=C2)O</smiles> is A norlignan that is pentane-1,4-diene in which a hydrogen at position 1 and a hydrogen at position 3 are replaced by p-hydroxyphenyl groups. The isomer in which the 1,2-disubstituted double bond has Z configuration is known as nyasol; the corresponding E isomer is hinokiresinol. It has the role of plant metabolite . It is also related to or classified as polyphenol , norlignan , olefinic compound .


The molecule <smiles>OP(=O)([O-])[O-].[K+].[K+]</smiles> is a potassium salt that is the dipotassium salt of phosphoric acid. It has a role as a buffer. It is a potassium salt and an inorganic phosphate.


The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C4C(O)C(O)C=5C(C4=C3O)=C(O)C(=C(C)C5)C(=O)O)CC</smiles> <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C4C(O)C(O)C=5C(C4=C3O)=C(O)C(=C(C)C5)C(=O)O)CC</smiles> is Antibiotic R2. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC(O)=O)[C@@H](O)CC1=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC(O)=O)[C@@H](O)CC1=O</smiles> is prostaglandin D1. It has the role of human metabolite . It is a conjugate acid of prostaglandin D1(1-) . It is also related to or classified as prostaglandins D  .


The molecule <smiles>C=CC[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)CC=C)/[C@@H](C3)/C(=C\\CO)/C1)CC2.[Br-].[Br-]</smiles> is the bromide salt of alcuronium. It has a role as a drug allergen. It is an organic salt and an organic bromide salt. It contains an alcuronium.


The molecule <smiles>[C@@]12([C@](C(C3=C(C=4C(=CC=CC4C(=C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2NC)O)=O)O)[H]</smiles> <smiles>[C@@]12([C@](C(C3=C(C=4C(=CC=CC4C(=C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2NC)O)=O)O)[H]</smiles> is A member of the class of tetracyclines that is anhydrotetracycline in which one of the methyl groups attached to the nitrogen has been replaced by hydrogen. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as tetracyclines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>O(c1ccccc1)c1cccc(Oc2ccccc2)c1</smiles> <smiles>O(c1ccccc1)c1cccc(Oc2ccccc2)c1</smiles> is 1,3-diphenoxybenzene. Its functional parent is 3-phenoxyphenol . It is also related to or classified as diphenoxybenzene  .


The molecule <smiles>S(=O)(=O)(NC=1OC(=NN1)C)C2=CC=C(N)C=C2</smiles> <smiles>S(=O)(=O)(NC=1OC(=NN1)C)C2=CC=C(N)C=C2</smiles> is 4-amino-n-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is nonadecanoic acid substituted by a hydroxy group at position 2. It derives from a nonadecanoic acid.


The molecule <smiles>[C-]#[O+].[C-]#[O+].[C-]#[O+].C(C(=O)O)N.Cl[Ru]</smiles> is a ruthenium coordination entity that acts as a water-soluble carbon monoxide-releasing molecule. It has a role as a nephroprotective agent, an antibacterial agent, an anti-inflammatory agent, an anticoagulant, an EC 1.11.2.2 (myeloperoxidase) inhibitor, a neuroprotective agent and a mitochondrial respiratory-chain inhibitor. It is a metal carbonyl and a ruthenium coordination entity.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@@H](O)[C@H]1O</smiles> is A GDP-sugar having D-mannuronic acid as the sugar component. It is a conjugate acid of GDP-D-mannuronate . It is also related to or classified as GDP-sugar  .


The molecule <smiles>COc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> <smiles>COc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is A derivative of uridine, bearing an additional methoxy substituent at position 5 on the uracil ring. It is also related to or classified as uridines .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-palmitoylglycerol 3-phosphate; major species at pH 7.3. It is also related to or classified as anionic phospholipid .


The molecule <smiles>O=C1C2=C(O)C3=C(C4=C(O)C(=C(C)C=C4[C@@H]([C@H]3O)O[C@@H]5O[C@@H]([C@H](NC)[C@@H]([C@H]5O)O[C@@H]6OC[C@@H](O)[C@@H]([C@H]6O)O)C)C(=O)N[C@@H](C(=O)O)C)C(=C2C(=O)C=7C1=C(O)C=C(OC)C7)O</smiles> <smiles>O=C1C2=C(O)C3=C(C4=C(O)C(=C(C)C=C4[C@@H]([C@H]3O)O[C@@H]5O[C@@H]([C@H](NC)[C@@H]([C@H]5O)O[C@@H]6OC[C@@H](O)[C@@H]([C@H]6O)O)C)C(=O)N[C@@H](C(=O)O)C)C(=C2C(=O)C=7C1=C(O)C=C(OC)C7)O</smiles> is 7-hydroxypradimicin A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>OC(=O)C1CCCN1</smiles> <smiles>OC(=O)C1CCCN1</smiles> is an alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2. It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is a conjugate acid of prolinate . It is also related to or classified as alpha-amino acid  . It is also related to or classified as pyrrolidines .


The molecule <smiles>[C@@]12([C@](C(C3=C(C=4C(=CC=CC4C(=C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2[NH2+]C)[O-])=O)O)[H]</smiles> <smiles>[C@@]12([C@](C(C3=C(C=4C(=CC=CC4C(=C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2[NH2+]C)[O-])=O)O)[H]</smiles> is A zwtterion obtained by transfer of a proton from the 2-hydroxy to the secondary amino group of desmethylanhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as zwitterion  .


The molecule <smiles>N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O</smiles> is A tripeptide consisting of L-glutamic acid, glycine and L-phenylalanine residues joined in sequence. Its functional parent is L-glutamic acid . Its functional parent is L-phenylalanine . It is also related to or classified as tripeptide  .


The molecule <smiles>[H]C(=O)C([H])=C([H])CCC</smiles> <smiles>[H]C(=O)C([H])=C([H])CCC</smiles> is A hexenal having the double bond at the 2-position. It is also related to or classified as n-alk-2-enal  . It is also related to or classified as hexenal .


The molecule <smiles>[H]OCl=O</smiles> <smiles>[H]OCl=O</smiles> is chlorous acid. It is a conjugate acid of chlorite . It is also related to or classified as chlorine oxoacid .