The molecule <smiles>Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC([O-])=O)C([O-])=O</smiles> <smiles>Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC([O-])=O)C([O-])=O</smiles> is an organophosphate oxoanion that is the tetraanionic form of SAICAR. It is the major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(=O)([C@@H](N)CC(=O)O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](CC)C)CCCCN</smiles> <smiles>C(=O)([C@@H](N)CC(=O)O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](CC)C)CCCCN</smiles> is Asp-Lys-Ile. Its functional parent is L-aspartic acid . Its functional parent is L-isoleucine . Its functional parent is L-lysine . It is also related to or classified as tripeptide  .


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS(=O)(=O)[O-])[H])[H])(CC[C@@]4([C@@H](CCC(NCCS(=O)(=O)[O-])=O)C)[H])[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS(=O)(=O)[O-])[H])[H])(CC[C@@]4([C@@H](CCC(NCCS(=O)(=O)[O-])=O)C)[H])[H])C)O)[H])C</smiles> is 3alpha-sulfotaurodeoxycholate(2-). It is also related to or classified as bile acid sulfate conjugate , bile acid taurine conjugate .


The molecule <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@@H]2C(C)=C</smiles> <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@@H]2C(C)=C</smiles> is A sesterterpene that is produced by the fungal chimeric terpene synthase, PTTS125. It has the role of fungal metabolite . It is also related to or classified as sesterterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .


The molecule <smiles>CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O</smiles> <smiles>CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O</smiles> is A dihydroxy monocarboxylic acid that is (6E)-7-{4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl} hept-6-enoic acid carrying two hydroxy substituents at positions 3 and 5 (the 3R,5S-diastereomer). It has the role of antilipemic drug . It has the role of xenobiotic . It has the role of CETP inhibitor . It has the role of anti-inflammatory agent . It has the role of cardioprotective agent . It has the role of environmental contaminant . Its functional parent is hept-6-enoic acid . It is a conjugate acid of rosuvastatin(1-) . It is also related to or classified as sulfonamide  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as dihydroxy monocarboxylic acid , pyrimidines , statin (synthetic) .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)CO[C@H]1OC2=C(O)C(O)=C3C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)=C2)[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> <smiles>O(C1[C@@H](O)[C@H](O)CO[C@H]1OC2=C(O)C(O)=C3C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)=C2)[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is 6-Hydroxyluteolin 7-xylosyl-(1->2)-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@@]([C@H]([C@@H]([C@H]1CO)O)O)(CNCCCC(O)=O)O</smiles> <smiles>O1[C@@]([C@H]([C@@H]([C@H]1CO)O)O)(CNCCCC(O)=O)O</smiles> is 1-[(3-carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC(=O)CC(S)C(O)=O</smiles> <smiles>OC(=O)CC(S)C(O)=O</smiles> is thiomalic acid. Its functional parent is succinic acid . It is a conjugate acid of thiomalate(1-) . It is also related to or classified as C4-dicarboxylic acid .


The molecule <smiles>CC1=CC=C(CO)C(C)=C1</smiles> <smiles>CC1=CC=C(CO)C(C)=C1</smiles> is A methylbenzyl alcohol that is benzyl alcohol substituted by methyl groups at positions 2 and 4. It has the role of xenobiotic metabolite . It has the role of rat metabolite .  It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as methylbenzyl alcohol .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]6CO)[C@@H](O)[C@H]5O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@@H]4O)O[C@@H]3CO)[C@@H](O)[C@H]2O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]6CO)[C@@H](O)[C@H]5O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@@H]4O)O[C@@H]3CO)[C@@H](O)[C@H]2O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A branched octasaccharide consisting of beta-D-glucosyl, beta-D-mannosyl, alpha-D-glucosyl, beta-D-glucosyl, beta-D-mannosyl and beta-D-glucosyl residues linked sequentially (1->4), (1->4), (1->3), (1->4) and (1->4), with both mannosyl residues also having linked (1->3) to them alpha-D-glucuronosyl residues. It has the role of antigen . It is also related to or classified as alpha-D-glucoside  . It is also related to or classified as octasaccharide .


The molecule <smiles>[N-]=C=[N-]</smiles> <smiles>[N-]=C=[N-]</smiles> is an organic nitrogen anion formed from cyanamide by loss of its two protons. It is also related to or classified as organic nitrogen anion .


The molecule <smiles>C(N1[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CCC1)([C@@H](N)CC=2C=CC=CC2)=O</smiles> <smiles>C(N1[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CCC1)([C@@H](N)CC=2C=CC=CC2)=O</smiles> is Phe-Pro-Thr. Its functional parent is L-threonine . Its functional parent is L-proline . Its functional parent is L-phenylalanine . It is also related to or classified as tripeptide  .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](OC[C@H](N)C(O)=O)[C@H](NC(C)=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](OC[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A non-proteinogenic L-alpha-amino acid that is N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-serine derivative .


The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a tetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent . It is also related to or classified as nucleoside  .


The molecule <smiles>[H][C@@]1(CCCCCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1</smiles> <smiles>[H][C@@]1(CCCCCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1</smiles> is A cyclodepsipeptide that is N-[(3R)-3-hydroxy-14-methylpentadecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has the role of antiviral agent . It has the role of metabolite . It has the role of antibacterial agent . It has the role of surfactant . It has the role of antineoplastic agent . It has the role of antifungal agent .  It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as lipopeptide antibiotic , macrocyclic lactone .


The molecule <smiles>COc1ccc2c(c1)[nH]c1c(C)nccc21</smiles> <smiles>COc1ccc2c(c1)[nH]c1c(C)nccc21</smiles> is A harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7. It has the role of metabolite . It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor . It has the role of anti-HIV agent . It is also related to or classified as harmala alkaloid .


The molecule <smiles>C(CCCCCC(=O)O)C/C=C/CC(/C=C(/C=C/CCO)\O)=O</smiles> <smiles>C(CCCCCC(=O)O)C/C=C/CC(/C=C(/C=C/CCO)\O)=O</smiles> is (9E,13Z,15E)-14,18-dihydroxy-12-oxooctadeca-9,13,15-trienoic acid. It is also related to or classified as hydroxy fatty acid , octadecatrienoic acid .


The molecule <smiles>O(C1=CC(O)=C(O)C(=C1)CCCCC)C</smiles> <smiles>O(C1=CC(O)=C(O)C(=C1)CCCCC)C</smiles> is 4-methoxy-6-pentyl-1,2-dihydroxybenzene. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@H]2C(C)=C</smiles> <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@H]2C(C)=C</smiles> is A sesterterpene that is produced by the fungal chimeric terpene synthase, PTTS125. It has the role of fungal metabolite . It is also related to or classified as sesterterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .


The molecule <smiles>C1=C([C@@H](C(C[C@H]1O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C(=O)[H])\C)/C)/C)C</smiles> <smiles>C1=C([C@@H](C(C[C@H]1O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C(=O)[H])\C)/C)/C)C</smiles> is (3R,6R)-3-hydroxy-10'-apo-alpha-carotenal. It is also related to or classified as enal  . It is also related to or classified as apo carotenoid .


The molecule <smiles>OC(CCCCCCCC(O)=O)/C=C/C=C/C=C/C(=O)CC</smiles> <smiles>OC(CCCCCCCC(O)=O)/C=C/C=C/C=C/C(=O)CC</smiles> is (10E,12E,14E)-9-hydroxy-16-oxo-10,12,14-octadecatrienoic acid. It is also related to or classified as hydroxy fatty acid , octadecatrienoic acid , hydroxy monocarboxylic acid .


The molecule <smiles>O1C2C(C3(C(C4C(CC3)C5(C(=CC4)C=CCC5)C)C2)C)C(C16NCC(CC6)C)C</smiles> <smiles>O1C2C(C3(C(C4C(CC3)C5(C(=CC4)C=CCC5)C)C2)C)C(C16NCC(CC6)C)C</smiles> is Solasodiene. It is also related to or classified as steroid  . It is also related to or classified as azaspiro compound , oxaspiro compound .


The molecule <smiles>[H][C@@]1(CCCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1</smiles> <smiles>[H][C@@]1(CCCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1</smiles> is A cyclodepsipeptide that is N-[(3R)-3-hydroxy-12-methyltridecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has the role of antiviral agent . It has the role of metabolite . It has the role of antibacterial agent . It has the role of surfactant . It has the role of antineoplastic agent . It has the role of antifungal agent .  It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as lipopeptide antibiotic , macrocyclic lactone .


The molecule <smiles>[H]C12N(C)C([H])(CC1)C(C(=O)NCCCCCC(=O)O)C(OC(=O)C=3C=CC=CC3)C2</smiles> <smiles>[H]C12N(C)C([H])(CC1)C(C(=O)NCCCCCC(=O)O)C(OC(=O)C=3C=CC=CC3)C2</smiles> is an azabicycloalkane that is cocaine in which the methoxycarbonyl group at position 2R is replaced by a 6-aminocarbonylhexanoic acid group.  It is a cocaine analog that is used as a hapten for the development of an anti-cocaine vaccine. It has the role of hapten . It is also related to or classified as secondary carboxamide  . It is also related to or classified as monocarboxylic acid , benzoate ester , azabicycloalkane , tertiary amino compound .


The molecule <smiles>CC(OC(C)=O)C(\C)=C\C1C(C)=CCCC1(C)C</smiles> <smiles>CC(OC(C)=O)C(\C)=C\C1C(C)=CCCC1(C)C</smiles> is an acetate ester resulting from the formal condensation of the carboxy group of acetic acid with the hydroxy group of 3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol. It is used a flavoring agent. It has the role of flavouring agent . It has the role of plant metabolite . It has the role of human metabolite .  It is also related to or classified as acetate ester  . It is also related to or classified as sesquiterpenoid , olefinic compound .


The molecule <smiles>C1C(=C(C(C[C@@H]1O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C(=O)[H])\C)/C)/C)C</smiles> <smiles>C1C(=C(C(C[C@@H]1O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C(=O)[H])\C)/C)/C)C</smiles> is (3R)-3-hydroxy-10'-apo-beta-carotenal. It is also related to or classified as enal  . It is also related to or classified as apo carotenoid .


The molecule <smiles>CCCCOc1c(OCCCC)c(=O)c1=O</smiles> <smiles>CCCCOc1c(OCCCC)c(=O)c1=O</smiles> is A cyclic ketone and diether that is a dibutyl ether derivative of squaric acid. It has the role of immunological adjuvant . It has the role of allergen . Its functional parent is squaric acid . It is also related to or classified as cyclic ketone , diether .


The molecule <smiles>S(OC/C(/C)=C/C(O)=O)(O)(=O)=O</smiles> <smiles>S(OC/C(/C)=C/C(O)=O)(O)(=O)=O</smiles> is 3-methyl-4-(sulfooxy)but-2-enoic acid. It is also related to or classified as alkyl sulfate , fatty acid derivative .


The molecule <smiles>[H][C@@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is dianion of ADP-D-glycero-D-manno-heptose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[C@@]12([C@@]([C@@]3(C(C[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)CC3)=CC1)C)(CC[C@@]5(C)[C@@]2([H])CC[C@@]5([C@@H](CC[C@H](C(C)C)C)C)[H])[H])[H]</smiles> <smiles>[C@@]12([C@@]([C@@]3(C(C[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)CC3)=CC1)C)(CC[C@@]5(C)[C@@]2([H])CC[C@@]5([C@@H](CC[C@H](C(C)C)C)C)[H])[H])[H]</smiles> is A sterol 3-beta-D-glucoside resulting from the formal condensation of the hydroxy group of campesterol with beta-D-glucopyranose. Found in cloves, common wheat, and peaches. Its functional parent is campesterol . It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CC1=CC(F)=C(C=C1SCC(F)(F)F)C1=C(F)C=C(C)C(SCC(F)(F)F)=C1</smiles> <smiles>CC1=CC(F)=C(C=C1SCC(F)(F)F)C1=C(F)C=C(C)C(SCC(F)(F)F)=C1</smiles> is A biphenyl that is 1,1'-biphenyl substituted by fluoro, fluoro, methyl, methyl, (2,2,2-trifluoroethyl)sulfanediyl, and (2,2,2-trifluoroethyl)sulfanediyl groups at positions 2, 2', 4, 4', 5, and 5', respectively. It is used as an acaricide. It has the role of acaricide .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as biphenyls , aryl sulfide .


The molecule <smiles>CC(C)=C1CC=2C(C)CCC2C(C)CC1=O</smiles> <smiles>CC(C)=C1CC=2C(C)CCC2C(C)CC1=O</smiles> is Calamusenone. It is also related to or classified as diterpenoid  . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)C)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C(O)C=C5)C)C=C4)CC3)C)C</smiles> <smiles>O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)C)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C(O)C=C5)C)C=C4)CC3)C)C</smiles> is Blazeispirol D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1C2C(C3(C(C4C(C5(C(CC4)CC(OC6OC(C(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC9OC(C(O)C(O)C9O)CO)CO)C(O)C6O)CO)CC5)C)CC3)C2)C)C(C%10NCC(CC1%10O)C)C</smiles> <smiles>O1C2C(C3(C(C4C(C5(C(CC4)CC(OC6OC(C(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC9OC(C(O)C(O)C9O)CO)CO)C(O)C6O)CO)CC5)C)CC3)C2)C)C(C%10NCC(CC1%10O)C)C</smiles> is Solasodine base + 2H, 1O, O-Hex-Hex-Hex-Pen. It is also related to or classified as steroid saponin .


The molecule <smiles>C(/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(\CCC=C(C)C)/C)\C)\C)/C)([H])=O</smiles> <smiles>C(/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(\CCC=C(C)C)/C)\C)\C)/C)([H])=O</smiles> is 5-cis-10'-apo-lycopenal. It is also related to or classified as enal  . It is also related to or classified as apo carotenoid .


The molecule <smiles>[H][C@]12C\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])O[C@]([H])(C=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C=C[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(C[C@H](O)CO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2)\C=C\[C@H](O)CO</smiles> <smiles>[H][C@]12C\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])O[C@]([H])(C=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C=C[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(C[C@H](O)CO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2)\C=C\[C@H](O)CO</smiles> is A ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered rings and a spiro-fused five-membered ring. A commonly encountered fish toxin. It has the role of metabolite . It is also related to or classified as ciguatoxin .


The molecule <smiles>CCC[C@H]([NH3+])C([O-])=O</smiles> <smiles>CCC[C@H]([NH3+])C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained from L-2-aminopentanoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>[C@]1([C@H]([C@](C([C@@]2([C@@]1([C@@H](C[C@](C2)(O)C)C)[H])[H])=O)(C)O)[C@@H](CC)CO)(C(=O)CCO)C</smiles> <smiles>[C@]1([C@H]([C@](C([C@@]2([C@@]1([C@@H](C[C@](C2)(O)C)C)[H])[H])=O)(C)O)[C@@H](CC)CO)(C(=O)CCO)C</smiles> is an octahydronaphthalene that is stemphyloxin I in which the C=C bond of the enol moiety has been reduced to a C-C bond. It has the role of fungal metabolite . Its functional parent is stemphyloxin I .   It is also related to or classified as primary alcohol  . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as diketone  . It is also related to or classified as octahydronaphthalenes , alpha-hydroxy ketone , tetrol , cyclic ketone , beta-hydroxy ketone .


The molecule <smiles>CC\C=C/CCC1CCCC(=O)O1</smiles> <smiles>CC\C=C/CCC1CCCC(=O)O1</smiles> is A 6-(3-hexenyl)tetrahydro-2H-pyran-2-one in which the double bond adopts a cis-configuration. It is also related to or classified as 6-(3-hexenyl)tetrahydro-2H-pyran-2-one  .


The molecule <smiles>C[C@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C([O-])=O)C3=O</smiles> <smiles>C[C@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C([O-])=O)C3=O</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of levofloxacin resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxo monocarboxylic acid anion .


The molecule <smiles>CC(=O)\C=C\C=C(/C)CO</smiles> <smiles>CC(=O)\C=C\C=C(/C)CO</smiles> is the 7-hydroxy derivative of (3E)-6-methylhepta-3,5-dien-2-one. It is also related to or classified as primary alcohol  . It is also related to or classified as enone  . It is also related to or classified as methyl ketone .


The molecule <smiles>CC(C)=CCC\C(C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C</smiles> is an acyclic carotene that is lycopene having a cis-double bond at position 5. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as acyclic carotene .


The molecule <smiles>[C@]1([C@H]([C@](C([C@@]2([C@@]1([C@@H](C[C@](C2)(O)C)C)[H])[H])=O)(C)O)[C@@H](CC)CO)(C(=O)/C=C\O)C</smiles> <smiles>[C@]1([C@H]([C@](C([C@@]2([C@@]1([C@@H](C[C@](C2)(O)C)C)[H])[H])=O)(C)O)[C@@H](CC)CO)(C(=O)/C=C\O)C</smiles> is an octahydronaphthalene that is 2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one which is substituted by hydroxy groups at positions 2 and 7, a (2R)-1-hydroxybutan-2-yl group at position 3, and a (2Z)-3-hydroxyprop-2-enoyl group at position 4 (the 2S,3R,4R,4aS,5R,7R,8aS stereoisomer). Isolated from the endophytic fungus Stemphylium botryosum, it is the causal agent of leaf spot and foliage blight disease in tomatoes. Its phytotoxcity is at least 200 times greater than that of stemphyloxin II. It shows high affinity for Fe(3+) (but not Fe(2+)) ions. It has the role of iron chelator . It has the role of phytotoxin . It has the role of fungal metabolite .   It is also related to or classified as 3-oxo aldehyde  . It is also related to or classified as primary alcohol  . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as enol  . It is also related to or classified as octahydronaphthalenes , alpha-hydroxy ketone , tetrol , cyclic ketone .


The molecule <smiles>C=1C2=C(C=CC1)C=CC(=C2)CC3=C(C=CC=C3)/C=C/C(NS(C=4C=C(C=CC4OC)Br)(=O)=O)=O</smiles> <smiles>C=1C2=C(C=CC1)C=CC(=C2)CC3=C(C=CC=C3)/C=C/C(NS(C=4C=C(C=CC4OC)Br)(=O)=O)=O</smiles> is an N-sulfonylcarboxamide resulting from the formal condensation of the carboxy group of o-naphthalen-2-ylcinnamic acid with the sulfonamide group of 5-bromo-2-methoxybenzenesulfonamide. It is a selective antagonist for the prostanoid receptor EP3, a prostaglandin receptor for prostaglandin E2 (PGE2). It has the role of prostaglandin receptor antagonist .   It is also related to or classified as N-sulfonylcarboxamide  . It is also related to or classified as aromatic ether , bromobenzenes .


The molecule <smiles>C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](N)C(O)=O</smiles> <smiles>C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](N)C(O)=O</smiles> is A L-threonine derivative that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine. It has the role of tumour antigen . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-threonine derivative .


The molecule <smiles>OC[C@H]([C@H]([C@@H](C(C[NH3+])=O)O)O)O</smiles> <smiles>OC[C@H]([C@H]([C@@H](C(C[NH3+])=O)O)O)O</smiles> is major species at pH 7.3. It is also related to or classified as fructosamine  .


The molecule <smiles>CSC(C)=O</smiles> <smiles>CSC(C)=O</smiles> is S-methyl thioacetate. Its functional parent is ethanethioic S-acid . It is also related to or classified as thioester  .


The molecule <smiles>[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C</smiles> <smiles>[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C</smiles> is the organic chloride salt of cetyltrimethylammonium. It has the role of surfactant . It is also related to or classified as quaternary ammonium salt , organic chloride salt .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(=O)CCC(O)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(=O)CCC(O)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C</smiles> is A dicarboxylic acid monoester resulting from the formal condensation of the hydroxy group of cholesterol with one of the carboxy groups of succinic acid. A detergent that is often used to replace cholesterol in protein crystallography, biochemical studies of proteins, and pharmacology. It has the role of detergent . Its functional parent is cholesterol . It is also related to or classified as cholestane ester , hemisuccinate , dicarboxylic acid monoester .


The molecule <smiles>[H][C@]12CC[C@@]34CC[C@@](C)(CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C4</smiles> <smiles>[H][C@]12CC[C@@]34CC[C@@](C)(CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C4</smiles> is beyerane. It is also related to or classified as diterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1</smiles> <smiles>COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1</smiles> is Sulfamonomethoxine.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>OS(O)(=O)=O.[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4[NH3+])[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> <smiles>OS(O)(=O)=O.[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4[NH3+])[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is major species at pH 7.3. It is also related to or classified as organic molecular entity .


The molecule <smiles>N(C(C(C(NCCN(CC(NCCN)=O)CC(NCCN)=O)=O)CCOCCOCCOCC#C)=O)CCN(CC(NCCN)=O)CC(NCCN)=O</smiles> <smiles>N(C(C(C(NCCN(CC(NCCN)=O)CC(NCCN)=O)=O)CCOCCOCCOCC#C)=O)CCN(CC(NCCN)=O)CC(NCCN)=O</smiles> is A dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl branch and with a 2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl substituent at C-2. It is also related to or classified as dendrimer macromolecule .


The molecule <smiles>O1C(=C(C([C@@H]1C2=CC=CC=C2)=O)C3=CC=CC(=C3)C(F)(F)F)NC</smiles> <smiles>O1C(=C(C([C@@H]1C2=CC=CC=C2)=O)C3=CC=CC(=C3)C(F)(F)F)NC</smiles> is A 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3(2H)-one that has S configuration. It is also related to or classified as 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3(2H)-one  .


The molecule <smiles>OC1C23C4(C2)C(C5(C(CC4)(C(CC5)C(CC/C=C(\COC6OC(C(O)C(O)C6O)CO)/C)CO)C)C)CCC3C(C(OC7OC(C(O)C(O)C7O)CO)C1)(C)C</smiles> <smiles>OC1C23C4(C2)C(C5(C(CC4)(C(CC5)C(CC/C=C(\COC6OC(C(O)C(O)C6O)CO)/C)CO)C)C)CCC3C(C(OC7OC(C(O)C(O)C7O)CO)C1)(C)C</smiles> is (24Z)-26-(Hexopyranosyloxy)-1,21-dihydroxy-9,19-cyclolanost-24-en-3-yl hexopyranoside.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>CCCCC\C=C/CCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Nc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl</smiles> <smiles>CCCCC\C=C/CCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Nc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl</smiles> is A teicoplanin A2 that has (4Z)-dec-4-enoyl as the variable N-acyl group. It has the role of bacterial metabolite . It is also related to or classified as teicoplanin A2  .


The molecule <smiles>[H]C(/C=C/C(=C/C=C/C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C)=O</smiles> <smiles>[H]C(/C=C/C(=C/C=C/C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C)=O</smiles> is 13-cis-10'-apo-lycopenal. It is also related to or classified as enal  . It is also related to or classified as apo carotenoid .


The molecule <smiles>[C@]12(C(/C(/[C@]([C@@]3([C@@]1([C@@](C[C@](C3)(O)C)(C)[H])[H])[H])(O)[C@@]([C@@]2([C@@H](CC)CO)[H])(C)O)=C\O)=O)C</smiles> <smiles>[C@]12(C(/C(/[C@]([C@@]3([C@@]1([C@@](C[C@](C3)(O)C)(C)[H])[H])[H])(O)[C@@]([C@@]2([C@@H](CC)CO)[H])(C)O)=C\O)=O)C</smiles> is A carbotricyclic compound that is betaenone A in which the butan-2-yl side-chain has been hydroxylated at position 1. A phytotoxin isolated from the endophytic fungus Stemphylium botryosum, it shows high affinity for ferric (but not ferrous) ions. It has the role of iron chelator . It has the role of phytotoxin . It has the role of fungal metabolite . Its functional parent is betaenone A . It is also related to or classified as 3-oxo aldehyde  . It is also related to or classified as primary alcohol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as bridged compound , carbotricyclic compound .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCC</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCC</smiles> is an alkylglucosinolic acid that has pentyl as the alkyl group. It is a conjugate acid of pentylglucosinolate . It is also related to or classified as alkylglucosinolic acid .


The molecule <smiles>O1C(=C(C([C@H]1C2=CC=CC=C2)=O)C3=CC=CC(=C3)C(F)(F)F)NC</smiles> <smiles>O1C(=C(C([C@H]1C2=CC=CC=C2)=O)C3=CC=CC(=C3)C(F)(F)F)NC</smiles> is A 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3(2H)-one that has R configuration. It is also related to or classified as 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3(2H)-one  .


The molecule <smiles>CCCCCCCCCCCCCCCCC(O)CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCC(O)CCCCCCCC</smiles> is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 9. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentacosanol .


The molecule <smiles>CO[C@]1(NC(=O)C(C(O)=O)c2ccc(O)cc2)[C@H]2OCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O</smiles> <smiles>CO[C@]1(NC(=O)C(C(O)=O)c2ccc(O)cc2)[C@H]2OCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O</smiles> is A broad-spectrum oxacephem antibiotic in which the oxazine ring is substituted with a tetrazolylthiomethyl group and the azetidinone ring carries methoxy and 2-carboxy-2-(4-hydroxyphenyl)acetamido substituents. It has the role of antibacterial drug . It is also related to or classified as cephalosporin  . It is also related to or classified as oxacephem  .


The molecule <smiles>CNC(=O)ON=C(CSC)C(C)(C)C</smiles> <smiles>CNC(=O)ON=C(CSC)C(C)(C)C</smiles> is thiofanox. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 3,3-dimethyl-1-(methylsulfanyl)butan-2-one oxime . Its functional parent is methylcarbamic acid . It is also related to or classified as carbamate ester .


The molecule <smiles>O1C(=C(C(C1C2=CC=CC=C2)=O)C3=CC=CC(=C3)C(F)(F)F)NC</smiles> <smiles>O1C(=C(C(C1C2=CC=CC=C2)=O)C3=CC=CC(=C3)C(F)(F)F)NC</smiles> is A member of the class of furans that is furan-3(2H)-one which is substituted at positions 2, 4, and 5 by phenyl, m-(trifluoromethyl)phenyl, and methylamino groups, respectively. It is also related to or classified as furans , cyclic ketone , secondary amino compound , (trifluoromethyl)benzenes .


The molecule <smiles>O=C1C(=C(CCCCCCCC(O)=O)CC1)CC=CCC</smiles> <smiles>O=C1C(=C(CCCCCCCC(O)=O)CC1)CC=CCC</smiles> is 8-(3-Oxo-2-(pent-2-enyl) cyclopentenyl)octanoic acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-amino sugar having N-acetyl-alpha-D-glucosamine as the amino sugar component. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is UDP-D-glucosamine . It is a conjugate acid of UDP-N-acetyl-alpha-D-glucosamine(2-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>CC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl</smiles> <smiles>CC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl</smiles> is A teicoplanin A2 that has 8-methylnonanoyl as the variable N-acyl group. It has the role of bacterial metabolite . It is also related to or classified as teicoplanin A2  .


The molecule <smiles>O=C1C(C(=O)NC(=O)C[C@@H](C(=O)O)C)=COC(=C1)/C=C/CCCCCCCCC(=O)O</smiles> <smiles>O=C1C(C(=O)NC(=O)C[C@@H](C(=O)O)C)=COC(=C1)/C=C/CCCCCCCCC(=O)O</smiles> is Himeic acid A. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>OC(=O)CC(Cl)C(=O)C(Cl)C(O)=O</smiles> <smiles>OC(=O)CC(Cl)C(=O)C(Cl)C(O)=O</smiles> is an oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 3 and chloro groups at positions 2 and 4. Its functional parent is adipic acid . It is a conjugate acid of 2,4-dichloro-3-oxoadipate(2-) . It is also related to or classified as oxo dicarboxylic acid , chlorocarboxylic acid .


The molecule <smiles>CCC[C@@H](N)C(O)=O</smiles> <smiles>CCC[C@@H](N)C(O)=O</smiles> is A 2-aminopentanoic acid that has R-configuration. It has the role of EC 6.1.1.4 (leucine--tRNA ligase) inhibitor . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as 2-aminopentanoic acid  .


The molecule <smiles>N1=C(C=CC=C1C(=O)NC2=CC=C(C=C2)F)OC3=CC=CC(=C3)C(F)(F)F</smiles> <smiles>N1=C(C=CC=C1C(=O)NC2=CC=C(C=C2)F)OC3=CC=CC(=C3)C(F)(F)F</smiles> is A pyridinecarboxamide resulting from the formal condensation of the carboxy group of 6-(m-trifluoromethylphenoxy)picolinic acid with the amino group of p-fluoroaniline. A carotenoid biosynthesis inhibitor, it is used as a herbicide for the control of broad-leaved weeds in cereal crops. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of agrochemical .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as pyridinecarboxamide , aromatic ether , (trifluoromethyl)benzenes .


The molecule <smiles>CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C</smiles> is an acyclic carotene that is lycopene having a cis-double bond at position 13. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as acyclic carotene .


The molecule <smiles>OC12C(C(CC1)C(O)(C3OC(=O)C(=C(C3)C)C)C)(CCC4C2CC=C5C4(C(OC(=O)C)CC(OC6OC(C(O)C(O)C6O)CO)C5)C)C</smiles> <smiles>OC12C(C(CC1)C(O)(C3OC(=O)C(=C(C3)C)C)C)(CCC4C2CC=C5C4(C(OC(=O)C)CC(OC6OC(C(O)C(O)C6O)CO)C5)C)C</smiles> is 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as withanolide .


The molecule <smiles>CSC(C)=NO</smiles> <smiles>CSC(C)=NO</smiles> is 1-(methylsulfanyl)acetaldoxime. Its functional parent is S-methyl thioacetate . It is also related to or classified as methyl sulfide  .


The molecule <smiles>O(CCCCCCCC/C=C\CCCCCCCC)CC(COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>O(CCCCCCCC/C=C\CCCCCCCC)CC(COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A 1-alkyl-2,3-diacylglycerol in which the alkyl group is specified as (9Z)-octadecenyl while the two acyl groups are both oleoyl. It is also related to or classified as 1-alkyl-2,3-diacylglycerol  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)CCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentacosanol .


The molecule <smiles>O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6OC7OCC(O)C(O)C7O)C(O)=O</smiles> <smiles>O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6OC7OCC(O)C(O)C7O)C(O)=O</smiles> is Soyasapogenol B base + O-HexA-Pen. It is also related to or classified as triterpenoid saponin .


The molecule <smiles>[O-]C(=O)c1cc(C([O-])=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C([O-])=O</smiles> <smiles>[O-]C(=O)c1cc(C([O-])=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C([O-])=O</smiles> is trianionic form of pyrroloquinoline quinone arising from deprotonation of the three carboxy groups. It has the role of cofactor . It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>OC(=O)CCCCC=O</smiles> <smiles>OC(=O)CCCCC=O</smiles> is A medium-chain fatty acid comprising hexanoic acid carrying an oxo group at position 6. Its functional parent is hexanoic acid . It is a conjugate acid of 6-oxohexanoate .    It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as aldehydic acid , 6-oxo monocarboxylic acid , straight-chain fatty acid , omega-oxo fatty acid .


The molecule <smiles>[H]C(OCC)=C1N=C(OC1=O)c1ccco1</smiles> <smiles>[H]C(OCC)=C1N=C(OC1=O)c1ccco1</smiles> is A 1,3-oxazole compound having a 2-furyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is also related to or classified as gamma-lactone  . It is also related to or classified as 1,3-oxazoles .


The molecule <smiles>[H]C(=CN)S(O)(=O)=O</smiles> <smiles>[H]C(=CN)S(O)(=O)=O</smiles> is an amino sulfonic acid that is ethenesulfonic acid which is substituted by an amino group at position 2.  It is also related to or classified as enamine  . It is also related to or classified as amino sulfonic acid .


The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> <smiles>O(P(OP(O[C@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-galactosyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](OC(C)[C@H](N)C(O)=O)[C@H](NC(C)=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](OC(C)[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A non-proteinogenic L-alpha-amino acid that is N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine. It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-threonine derivative .


The molecule <smiles>[H]C(=O)C1=CC(C)=CC(C)=C1</smiles> <smiles>[H]C(=O)C1=CC(C)=CC(C)=C1</smiles> is A member of the class of benzaldehydes that is benzaldehyde substituted by methyl groups at positions 3 and 5, respectively. It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as benzaldehydes , methylbenzene .


The molecule <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(C(C)C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(C(C)C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> is Valine conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is A  hexosamine that is D-glucitol in which the hydroxy group at position 1 is substituted by the nitrogen of a methylamino group. A crystalline base, it is used in preparing salts of certain acids for use as diagnostic radiopaque media, while its antimonate is used as an antiprotozoal in the treatment of leishmaniasis. It is also related to or classified as hexosamine  . It is also related to or classified as secondary amino compound .


The molecule <smiles>O=C1O[C@@H]2C=3C(O[C@]4([C@@H]2C[C@@H](C)O4)C[C@H]5OC(=O)CC5)=CC(=C6C3C1=C(O)C=C6C)OC</smiles> <smiles>O=C1O[C@@H]2C=3C(O[C@]4([C@@H]2C[C@@H](C)O4)C[C@H]5OC(=O)CC5)=CC(=C6C3C1=C(O)C=C6C)OC</smiles> is Neonectriolide D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is an alpha-D-glucoside that is the 5-aminopentyl glycoside of a branched hexasaccharide consisting of beta-D-mannosyl, alpha-D-glucosyl, beta-D-glucosyl, beta-D-mannosyl and beta-D-glucosyl residues linked sequentially (1->4), (1->3), (1->4) and (1->4), to the mannosyl residue proximal to the reducing end of which has also linked (1->3) to it an alpha-D-glucuronosyl residue. The 5-aminopentyl group at the reducing end is a spacer to enable further conjugation to a carrier protein for immunological studies. Its functional parent is beta-D-Manp-(1->4)-alpha-D-Glcp-(1->3)-beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-Glcp . It is also related to or classified as alpha-D-glucoside  . It is also related to or classified as hexasaccharide derivative .


The molecule <smiles>O[13C](=O)[13C@@H]([15NH2])[13CH2][13C](O)=O</smiles> <smiles>O[13C](=O)[13C@@H]([15NH2])[13CH2][13C](O)=O</smiles> is Aspartic acid-13C4,15N. It is also related to or classified as (13)C-modified compound , (15)N-modified compound , aspartic acid derivative .


The molecule <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@H](CC(=O)[O-])O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@H](CC(=O)[O-])O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (S)-3-hydroxyglutaryl-CoA(5-). Its functional parent is trans-4-carboxybut-2-enoyl-CoA(5-) . It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-)  .


The molecule <smiles>CC1(C)[C@]2(CCC(C)=C1CCC(C)=CCCC(C)=CC2)[H]</smiles> <smiles>CC1(C)[C@]2(CCC(C)=C1CCC(C)=CCCC(C)=CC2)[H]</smiles> is verticilla-3,7,11(12)-triene.  It is also related to or classified as diterpene  . It is also related to or classified as bicyclic compound .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)COC(=O)/C=C/C4=CC=C(O)C=C4</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)COC(=O)/C=C/C4=CC=C(O)C=C4</smiles> is MCULE-7899134902. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is A macrolide antibiotic useful for the treatment of bacterial infections. It has the role of xenobiotic . It has the role of antibacterial drug . It has the role of environmental contaminant . It is also related to or classified as macrolide antibiotic .


The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]([C@@H]1O[C@@]2(O[C@@H]([C@@H](CC)C=C2)C)[C@H](C)[C@@H]([C@@H]1C)O)C</smiles> <smiles>O=C(O)/C=C/C=C/[C@@H]([C@@H]1O[C@@]2(O[C@@H]([C@@H](CC)C=C2)C)[C@H](C)[C@@H]([C@@H]1C)O)C</smiles> is Pteridic acid A. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>O[13C](=O)[13C](=O)[13CH3]</smiles> <smiles>O[13C](=O)[13C](=O)[13CH3]</smiles> is Pyruvic-13C3 acid. It is also related to or classified as (13)C-modified compound , oxo carboxylic acid .


The molecule <smiles>CC(=O)N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O</smiles> is N-acetyl-LL-2,6-diaminopimelic acid. Its functional parent is LL-2,6-diaminopimelic acid . It is a conjugate acid of N-acetyl-LL-2,6-diaminopimelate(2-) . It is a conjugate acid of N-acetyl-LL-2,6-diaminopimelate(1-) . It is also related to or classified as amino dicarboxylic acid .


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+])N(O)O)=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+])N(O)O)=O</smiles> is major species at pH 7.3. It is also related to or classified as N-hydroxy-alpha-amino-acid anion .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(OCC(=O)O)C=C4)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(OCC(=O)O)C=C4)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> is A 17beta-hydroxy steroid that is 17beta-estradiol in which the 3-hydroxy group carries a carboxymethyl substituent. It has the role of hapten . Its functional parent is 17beta-estradiol .  It is also related to or classified as ether  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1</smiles> <smiles>N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1</smiles> is A synthetic "carba" analogue of cefaclor, with carbon replacing sulfur at position 1. Used to treat a wide range of infections caused by both gram-positive and gram-negative bacteria. It has the role of antimicrobial agent . It has the role of antibacterial drug . It is a conjugate acid of loracarbef anion . It is also related to or classified as carbacephem  .


The molecule <smiles>CCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl</smiles> <smiles>CCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl</smiles> is A teicoplanin A2 that has decanoyl as the variable N-acyl group. It has the role of bacterial metabolite . It is also related to or classified as teicoplanin A2  .


The molecule <smiles>[C@]12(C(/C(/[C@]([C@@]3([C@@]1([C@@](C[C@](C3)(O)C)(C)[H])[H])[H])(O)[C@@]([C@@]2([C@@H](CC)C)[H])(C)O)=C\O)=O)C</smiles> <smiles>[C@]12(C(/C(/[C@]([C@@]3([C@@]1([C@@](C[C@](C3)(O)C)(C)[H])[H])[H])(O)[C@@]([C@@]2([C@@H](CC)C)[H])(C)O)=C\O)=O)C</smiles> is A carbotricyclic compound that is tricyclo[6.2.2.0(2,7)]dodecan-9-one which is substituted by hydroxy groups at positions 1, 4, and 11; by methyl groups at positions 4, 6, 8, and 11; by a hydroxymethylene group at position 10; and by a (2R)-butan-2-yl group at position 12 (the 1S,2S,4R,6R,7S,8R,10Z,11S,12R stereoisomer). A phytotoxin produced by Pleospora betae, the causal fungus of leaf spot disease on sugar beet. It has the role of phytotoxin . It has the role of fungal metabolite . It is also related to or classified as 3-oxo aldehyde  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as bridged compound , carbotricyclic compound .


The molecule <smiles>S(CC(O[C@H]1[C@]2([C@]3([C@@]([C@H]([C@H](O)[C@](C1)(C)C=C)C)(CCC2C)CCC3=O)[H])C)=O)CCN(CC)CC</smiles> <smiles>S(CC(O[C@H]1[C@]2([C@]3([C@@]([C@H]([C@H](O)[C@](C1)(C)C=C)C)(CCC2C)CCC3=O)[H])C)=O)CCN(CC)CC</smiles> is [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate. It is also related to or classified as carboxylic ester  . It is also related to or classified as carbotricyclic compound , cyclic ketone .


The molecule <smiles>CSCC(=NO)C(C)(C)C</smiles> <smiles>CSCC(=NO)C(C)(C)C</smiles> is 3,3-dimethyl-1-(methylsulfanyl)butan-2-one oxime. Its functional parent is 3,3-dimethyl-1-(methylsulfanyl)butan-2-one . It is also related to or classified as ketoxime  .


The molecule <smiles>OC(=O)C1CCC(CC1)C(O)=O</smiles> <smiles>OC(=O)C1CCC(CC1)C(O)=O</smiles> is A dicarboxylic acid that is cyclohexane substituted by carboxy groups at positions 1 and 4. It is also related to or classified as dicarboxylic acid .


The molecule <smiles>C1CCC(=C(\C=C\C(=C/C=C/C(=C/COC(CCCCCCCCCCCCCCC)=O)/C)\C)C1(C)C)C</smiles> <smiles>C1CCC(=C(\C=C\C(=C/C=C/C(=C/COC(CCCCCCCCCCCCCCC)=O)/C)\C)C1(C)C)C</smiles> is A retinyl palmitate obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 9-cis-retinol. Its functional parent is 9-cis-retinol .  It is also related to or classified as 9-cis-retinyl ester  . It is also related to or classified as retinyl palmitate .


The molecule <smiles>COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O</smiles> <smiles>COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O</smiles> is A tripartite compound comprising an alpha-D-Gal unit linked to beta-D-GlcNAc, which is in turn linked to a CETE (2-[(2-carbomethoxyethylthio)]ethyl; 2-{[2-(methoxycarbonyl)ethylsulfanyl]}ethyl) moiety. It is also related to or classified as organic sulfide  . It is also related to or classified as glycoside  . It is also related to or classified as methyl ester  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>C(=C\C/C=C\CCCCC)\CCCCCCC=O</smiles> <smiles>C(=C\C/C=C\CCCCC)\CCCCCCC=O</smiles> is A di-unsaturated long chain fatty aldehyde. It is also related to or classified as long-chain fatty aldehyde  .


The molecule <smiles>O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@](O)(CCCCC)C)C/C=C\CCCC(=O)NCC</smiles> <smiles>O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@](O)(CCCCC)C)C/C=C\CCCC(=O)NCC</smiles> is 15(S)-15-methyl Prostaglandin F2alpha ethyl amide. It is also related to or classified as prostanoid  .


The molecule <smiles>C1[C@@H](CC2=CC[C@]3([C@]4([C@](CC[C@@]3([C@@]2(C)C1)[H])(C(CC4)=O)C)[H])[H])O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> <smiles>C1[C@@H](CC2=CC[C@]3([C@]4([C@](CC[C@@]3([C@@]2(C)C1)[H])(C(CC4)=O)C)[H])[H])O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is dehydroepiandrosterone 3-beta-D-glucoside. Its functional parent is dehydroepiandrosterone . It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>[H][C@@]12Oc3c(OCCN4CCOCC4)ccc4C[C@H]5N(C)CC[C@@]1(c34)[C@@]5([H])C=C[C@@H]2O</smiles> <smiles>[H][C@@]12Oc3c(OCCN4CCOCC4)ccc4C[C@H]5N(C)CC[C@@]1(c34)[C@@]5([H])C=C[C@@H]2O</smiles> is A morphinane alkaloid that is a derivative of morphine with a 2-morpholinoethyl group at the 3-position. It has the role of opioid analgesic . It has the role of antitussive . It has the role of mu-opioid receptor agonist . It has the role of drug allergen . It is also related to or classified as morphinane alkaloid , organic heteropentacyclic compound .


The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\COC(CCCCCC)=O)\C)\C)=C(C)CCC1</smiles> <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\COC(CCCCCC)=O)\C)\C)=C(C)CCC1</smiles> is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of heptanoic acid with the hydroxy group of all-trans-retinol. Its functional parent is heptanoic acid . It is also related to or classified as all-trans-retinyl ester  .


The molecule <smiles>Cc1cc(N)c(C)cc1N</smiles> <smiles>Cc1cc(N)c(C)cc1N</smiles> is A primary arylamine that is p-xylene substituted at the 2 and 5 positions by amino groups. It is formally a reduction product of 2,5-dimethyl-1,4-benzoquinonediimine. It has the role of allergen . It is also related to or classified as primary arylamine  .


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


The molecule <smiles>CSC(C)=NOC(=O)NSNC(=O)ON=C(C)SC</smiles> <smiles>CSC(C)=NOC(=O)NSNC(=O)ON=C(C)SC</smiles> is thiodicarb. It has the role of agrochemical . It has the role of molluscicide . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is methomyl . It is also related to or classified as organic sulfide  . It is also related to or classified as carbamate ester .


The molecule <smiles>[H][C@]1(O)OC[C@@]23[C@H](C[C@@H](OC(C)=O)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@]12[H])[C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@]2([H])OC=C[C@]12O)[C@]34[H])C(=O)OC)OC(=O)C(\C)=C\C</smiles> <smiles>[H][C@]1(O)OC[C@@]23[C@H](C[C@@H](OC(C)=O)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@]12[H])[C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@]2([H])OC=C[C@]12O)[C@]34[H])C(=O)OC)OC(=O)C(\C)=C\C</smiles> is azadirachtin H. It is also related to or classified as methyl ester  . It is also related to or classified as azadirachtin .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)C(C(C)=O)=CC[C@]4([C@@]3(CC=C2C[C@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])[H])[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4(C)C(C(C)=O)=CC[C@]4([C@@]3(CC=C2C[C@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])[H])[H])C</smiles> is A sterol 3beta-D-glucoside in which the parent sterol is 16,17-didehydropregnenolone. Its functional parent is 16,17-didehydropregnenolone .  It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as 20-oxo steroid , monosaccharide derivative .


The molecule <smiles>CCCCCC\C=C/CCCCCCCc1cccc(O)c1C(O)=O</smiles> <smiles>CCCCCC\C=C/CCCCCCCc1cccc(O)c1C(O)=O</smiles> is Ginkgoic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)(COP([O-])(=O)[O-])OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> <smiles>[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)(COP([O-])(=O)[O-])OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl substituent are specified as oleoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-)  .


The molecule <smiles>CO[C@@H](\C=C\C=C\C(\C)=C\C)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C</smiles> <smiles>CO[C@@H](\C=C\C=C\C(\C)=C\C)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C</smiles> is A member of the class of chromones that is isolated from Stigmatella aurantiaca Sg a15. It has the role of quinol oxidation site inhibitor . It has the role of bacterial metabolite .  It is also related to or classified as phenols  . It is also related to or classified as chromones , aromatic ether , olefinic compound .


The molecule <smiles>[H]C(SO)=CN</smiles> <smiles>[H]C(SO)=CN</smiles> is an SO-thioperoxol that is ethene-SO-thioperoxol substituted by an amino group at position 2. It is also related to or classified as enamine  . It is also related to or classified as SO-thioperoxol  .


The molecule <smiles>C(=C/CCCCCCCC/C=C\CCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> <smiles>C(=C/CCCCCCCC/C=C\CCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has the role of Papio hamadryas metabolite . Its functional parent is tricosanoic acid . It is also related to or classified as ceramide  .


The molecule <smiles>ClCC1=NCCN1</smiles> <smiles>ClCC1=NCCN1</smiles> is an imidazoline that is 4,5-dihydroimidazole bearing a chloromethyl substituent at position 2. It is also related to or classified as organochlorine compound  . It is also related to or classified as imidazolines .


The molecule <smiles>C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O</smiles> <smiles>C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O</smiles> is A 14-membererd macrolide containing ten stereocentres carrying one epoxymethano, three hydroxy and five methyl substituents. It is the aglycone of the antibiotic oleandomycin.  It is also related to or classified as macrolide  . It is also related to or classified as spiro-epoxide , triol , cyclic ketone .


The molecule <smiles>N1(CCN(CC1)C(=O)C(Cl)Cl)C=O</smiles> <smiles>N1(CCN(CC1)C(=O)C(Cl)Cl)C=O</smiles> is A member of the class of piperazines that is piperazine in which one of the nitrogens is substituted with a formyl group, while the other is substituted with a dichloroacetyl group. An antispermatogenic agent. It has the role of antispermatogenic agent . It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as organochlorine compound  . It is also related to or classified as formamides , piperazines .


The molecule <smiles>C=1(\C=C\C(=C\C=C\C(\C)=C/COC(CCCCCCCCCCCCCCC)=O)\C)C(C)(C)CCCC1C</smiles> <smiles>C=1(\C=C\C(=C\C=C\C(\C)=C/COC(CCCCCCCCCCCCCCC)=O)\C)C(C)(C)CCCC1C</smiles> is A retinyl ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 13-cis-retinol. Its functional parent is 13-cis-retinol .  It is also related to or classified as 13-cis-retinyl ester  . It is also related to or classified as retinyl palmitate .


The molecule <smiles>[O-]C(=O)[C@@H]1CCC(=O)N1</smiles> <smiles>[O-]C(=O)[C@@H]1CCC(=O)N1</smiles> is conjugate base of 5-oxo-L-proline. Its functional parent is L-prolinate . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C(=C/CCCCCCCC/C=C\CCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> <smiles>C(=C/CCCCCCCC/C=C\CCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has the role of Papio hamadryas metabolite . Its functional parent is docosanoic acid . It is also related to or classified as ceramide  .


The molecule <smiles>CNC(=O)Oc1cccc(C)c1</smiles> <smiles>CNC(=O)Oc1cccc(C)c1</smiles> is metolcarb. It has the role of acaricide . It has the role of agrochemical . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is m-cresol . Its functional parent is methylcarbamic acid . It is also related to or classified as carbamate ester .


The molecule <smiles>CC(C)C[C@H](NC(=O)OC(C)(C)C)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)OC(C)(C)C)C(O)=O</smiles> is A L-leucine derivative obtained by the substitution of a t-butoxycarbonyl group on the nitrogen atom. It is also related to or classified as carbamate ester , L-leucine derivative .


The molecule <smiles>[H][C@@]1(CNC(=S)O1)C=C</smiles> <smiles>[H][C@@]1(CNC(=S)O1)C=C</smiles> is A 5-ethenyl-1,3-oxazolidine-2-thione that has S-configuration. It is a constituent of a traditional Chinese herbal medicine, Radix isatidis. It has the role of antiviral agent . It has the role of antithyroid drug . It has the role of plant metabolite . It is also related to or classified as 5-ethenyl-1,3-oxazolidine-2-thione  .


The molecule <smiles>OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the free phosphate OH group of 1-(sn-glycero-3-phospho)-1D-myo-inositol; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>C1[C@@H](C[C@@]2(CC[C@]3([C@]4([C@](CC[C@@]3([C@@]2(C)C1)[H])(C(CC4)=O)C)[H])[H])[H])O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> <smiles>C1[C@@H](C[C@@]2(CC[C@]3([C@]4([C@](CC[C@@]3([C@@]2(C)C1)[H])(C(CC4)=O)C)[H])[H])[H])O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is A sterol 3-beta-D-glucoside that has epiandrosterone as the sterol component. Its functional parent is epiandrosterone . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>O([C@]12[C@]([C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)OC=C1)(C(=CC2=O)C)[H])[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C</smiles> <smiles>O([C@]12[C@]([C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)OC=C1)(C(=CC2=O)C)[H])[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C</smiles> is Teucardoside. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>C(CCCCCCCC)CCCCC(OCCCCCCCCCCCCCC)=O</smiles> <smiles>C(CCCCCCCC)CCCCC(OCCCCCCCCCCCCCC)=O</smiles> is A tetradecanoate ester (myristate ester) resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with the hydroxy group of tetradecan-1-ol (myristyl alcohol). Used as an emollient. It has the role of algal metabolite . Its functional parent is tetradecan-1-ol . It is also related to or classified as wax ester  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-sugar having N-acetyl-D-galactosamine as the sugar component. Its functional parent is UDP-D-galactosamine . It is a conjugate acid of UDP-N-acetyl-D-galactosamine(2-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>CC(C)CCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl</smiles> <smiles>CC(C)CCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl</smiles> is A teicoplanin A2 that has 9-methyldecanoyl as the variable N-acyl group. It has the role of bacterial metabolite . It is also related to or classified as teicoplanin A2  .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@@]5(C(C)=O)[C@@H](C[C@]4([C@@]3(CC=C2C[C@H](C1)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[H])[H])O5)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@@]5(C(C)=O)[C@@H](C[C@]4([C@@]3(CC=C2C[C@H](C1)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[H])[H])O5)[H])C</smiles> is an epoxy steroid that is 3beta-hydroxypregnenolone 3-beta-D-glucoside in which the hydrogens at the 16alpha and 17alpha positions have been replaced by the oxygen of the epoxide ring. Its functional parent is 3beta-hydroxy-16alpha,17alpha-epoxypregnenolone .   It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as epoxy steroid , 20-oxo steroid , methyl ketone , monosaccharide derivative .


The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O)NS(O)(=O)=O)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O</smiles> <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O)NS(O)(=O)=O)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O</smiles> is A heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-GlcA-GlcNS6S. It is also related to or classified as heparin decasaccharide , oligosaccharide sulfate , amino decasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 6. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentacosanol .


The molecule <smiles>CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)N(C)S(C)(=O)=O</smiles> <smiles>CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)N(C)S(C)(=O)=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of rosuvastatin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O)c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](NC2=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O)c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](NC2=O)C(O)=O</smiles> is A glycopeptide consisting of a macropolycyclic heptapeptide in which a phenolic hydroxy group has been converted to its alpha-D-mannoside while a secondary alcohol group has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucoside. It has the role of bacterial metabolite .  It is also related to or classified as glycopeptide  .    It is also related to or classified as macrocycle  . It is also related to or classified as acetamides , polyol , polyphenol , aromatic ether , monochlorobenzenes .


The molecule <smiles>[H]C(C)=C([H])C(=O)CC</smiles> <smiles>[H]C(C)=C([H])C(=O)CC</smiles> is an enone that is hex-2-ene in which the two methylene hydrogens at position 4 have been replaced by an oxo group. It has the role of flavouring agent . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as enone  .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@@]5(C(C)=O)[C@@H](C[C@]4([C@@]3(CC=C2C[C@H](C1)O)[H])[H])O5)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@@]5(C(C)=O)[C@@H](C[C@]4([C@@]3(CC=C2C[C@H](C1)O)[H])[H])O5)[H])C</smiles> is an epoxy steroid that is pregnenolone which has an epoxy group whose oxygen is attached to the 16alpha and 17alpha-positions.  It is also related to or classified as sterol  . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as C21-steroid  . It is also related to or classified as epoxy steroid , 20-oxo steroid .


The molecule <smiles>O1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COS(O)(=O)=O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O)C(=O)O)O)N)O</smiles> <smiles>O1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COS(O)(=O)=O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O)C(=O)O)O)N)O</smiles> is A heparin disaccharide that is 6-O-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 2-O-sulfo-alpha-L-idopyranuronic acid. Sequence: IdoA(2-OSO3)-GlcN(6-OSO3). It is also related to or classified as heparin disaccharide , amino disaccharide , oligosaccharide sulfate .


The molecule <smiles>CCN(CC)C(=O)c1cccc(C)c1</smiles> <smiles>CCN(CC)C(=O)c1cccc(C)c1</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of m-toluic acid with the nitrogen of diethylamine. First developed by the U.S. Army in 1946 for use by military personnel in insect-infested areas, it is the most widely used insect repellent worldwide. It has the role of xenobiotic . It has the role of insect repellent . It has the role of environmental contaminant . Its functional parent is m-toluic acid .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as benzamides .


The molecule <smiles>C(=C/CCCCCCCC/C=C\CCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCC)=O)CO</smiles> <smiles>C(=C/CCCCCCCC/C=C\CCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has the role of Papio hamadryas metabolite . Its functional parent is icosanoic acid . It is also related to or classified as N-acyl-(4E,14Z)-sphingadienine  .


The molecule <smiles>Cn1cncc1C[C@H](NC(=O)CC[NH3+])C([O-])=O</smiles> <smiles>Cn1cncc1C[C@H](NC(=O)CC[NH3+])C([O-])=O</smiles> is zwitterionic form of anserine. It has the role of animal metabolite . It is also related to or classified as zwitterion  .


The molecule <smiles>O(C1C(O)C(OC(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C1O)CO)C5OC(C(O)C(O)C5O)CO</smiles> <smiles>O(C1C(O)C(OC(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C1O)CO)C5OC(C(O)C(O)C5O)CO</smiles> is Quercetin 3-beta-laminaribioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC(CC)C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC(CC)C</smiles> is an  alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-methyl-N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of 2-methylbutylglucosinolate . It is also related to or classified as alkylglucosinolic acid .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3(CC=C2C[C@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])[H])[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3(CC=C2C[C@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])[H])[H])C</smiles> is A sterol 3-beta-D-glucoside in which the sterol is 3beta-hydroxypregn-5-en-20-one. Its functional parent is pregnenolone .  It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as 20-oxo steroid , monosaccharide derivative .


The molecule <smiles>[NH3+]C(Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>[NH3+]C(Cc1ccc(O)cc1)C(O)=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of tyrosine, arising from protonation of the amino group. It is a conjugate acid of tyrosine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\COC(CCCCCCCCCCCCC)=O)\C)\C)=C(C)CCC1</smiles> <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\COC(CCCCCCCCCCCCC)=O)\C)\C)=C(C)CCC1</smiles> is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of all-trans-retinol. It has the role of human xenobiotic metabolite . It is also related to or classified as all-trans-retinyl ester  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. It has the role of neuroprotective agent . It has the role of pro-angiogenic agent . It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetracyclic triterpenoid , 12beta-hydroxy steroid , ginsenoside .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(C(O)=CC(O)=C2O)C(=O)\C(\O)=C\C3=CC(O)=C(O)C=C3)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(C(O)=CC(O)=C2O)C(=O)\C(\O)=C\C3=CC(O)=C(O)C=C3)CO</smiles> is 3,4,2',3',4',6',alpha-Heptahydroxychalcone 2'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A N-acylsphingosine in which the ceramide N-acyl group is specified as pentacosanoyl. It has the role of Papio hamadryas metabolite . It has the role of rat metabolite . Its functional parent is pentacosanoic acid . It is also related to or classified as Cer(d43:1)  . It is also related to or classified as N-acylsphingosine  .


The molecule <smiles>C1(=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1C)NO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> <smiles>C1(=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1C)NO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is 2-hydroxylamino-4,6-dinitrotoluene-O-beta-D-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as nitrotoluene .


The molecule <smiles>CC(=O)c1c(O)c2C(=O)c3c(O)cc(O)cc3Cc2cc1\C=C(\O)CC([O-])=O</smiles> <smiles>CC(=O)c1c(O)c2C(=O)c3c(O)cc(O)cc3Cc2cc1\C=C(\O)CC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F2, obtained by deprotonation of the carboxy group. It is a conjugate acid of tetracenomycin F2(2-) . It is also related to or classified as oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>N\C=C/S(O)(=O)=O</smiles> <smiles>N\C=C/S(O)(=O)=O</smiles> is A 2-aminoethene-1-sulfonic acid in which the double bond adopts (Z)-configuration. It is a conjugate acid of (Z)-2-aminoethene-1-sulfonate . It is also related to or classified as 2-aminoethene-1-sulfonic acid  .


The molecule <smiles>[C@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)(CC[C@]2(C)[C@]5([C@@H]([C@]6(O[C@]5(C1)[H])CC[C@@H](C)C[NH2+]6)C)[H])[H])[H])[H]</smiles> <smiles>[C@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)(CC[C@]2(C)[C@]5([C@@H]([C@]6(O[C@]5(C1)[H])CC[C@@H](C)C[NH2+]6)C)[H])[H])[H])[H]</smiles> is A secondary ammonium ion resulting from the protonation of the amino group of solasodine. The major species at pH 7.3. It has the role of antispermatogenic agent . It has the role of antioxidant . It has the role of antiinfective agent . It has the role of antipyretic . It has the role of antineoplastic agent . It has the role of anticonvulsant . It has the role of antifungal agent . It has the role of apoptosis inducer . It is a conjugate acid of solasodine . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is the trianion of phytyl diphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2O)O)O)C(=O)O)COS(O)(=O)=O)O</smiles> <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2O)O)O)C(=O)O)COS(O)(=O)=O)O</smiles> is A heparin disaccharide that is 2N,6-O-disulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcNSO3(6-OSO3). Its functional parent is HP_dp02_0003 . It is also related to or classified as heparin disaccharide , amino disaccharide , oligosaccharide sulfate .


The molecule <smiles>ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@H]5O[C@H]([C@H](O)[C@H]([C@@H]5O)OC)CO)=O)OC(=O)NC)(O4)C)C)C3)=O)C</smiles> <smiles>ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@H]5O[C@H]([C@H](O)[C@H]([C@@H]5O)OC)CO)=O)OC(=O)NC)(O4)C)C)C3)=O)C</smiles> is Ansacarbamitocin E. It is also related to or classified as O-acyl carbohydrate , fatty acid derivative .


The molecule <smiles>C12=CC3=C(C=C1[C@H]([C@@]4([C@@]([C@@H]2CCN(CCN(C)C)C)(COC4=O)[H])[H])C=5C=C(C(=C(C5)OC)O)OC)OCO3</smiles> <smiles>C12=CC3=C(C=C1[C@H]([C@@]4([C@@]([C@@H]2CCN(CCN(C)C)C)(COC4=O)[H])[H])C=5C=C(C(=C(C5)OC)O)OC)OCO3</smiles> is A furonaphthodioxole that is 4'-demethyldeoxypodophyllotoxin which is substituted at position 4 of the C-ring by a 2-{[2-(dimethylamino)ethyl](methyl)amino}ethyl group. While structurally related to etoposide, TOP-53 is significantly more toxic to non-small cell lung cancer cells, more active at generating chromosomal breaks, and displays improved cellular uptake and pharmacokinetics in animal lung tissues. It has the role of antineoplastic agent . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It is also related to or classified as phenols  . It is also related to or classified as gamma-lactone  . It is also related to or classified as furonaphthodioxole  . It is also related to or classified as tertiary amino compound , organic heterotetracyclic compound .


The molecule <smiles>Cl[H].ClCC1=NCCN1</smiles> <smiles>Cl[H].ClCC1=NCCN1</smiles> is A hydrochloride salt having 2-(chloromethyl)-4,5-dihydro-1H-imidazole as the basic component. It is also related to or classified as hydrochloride .


The molecule <smiles>CC1=CC=C(CO)C=C1C</smiles> <smiles>CC1=CC=C(CO)C=C1C</smiles> is A methylbenzyl alcohol that is benzyl alcohol substituted by methyl groups at positions 3 and 4. It has the role of plant metabolite .  It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as methylbenzyl alcohol .


The molecule <smiles>[H]\C(C)=C/C([O-])=O</smiles> <smiles>[H]\C(C)=C/C([O-])=O</smiles> is the conjugate base of crotonic acid; used by some bacterial species as a carbon and energy source. It is also related to or classified as but-2-enoate  .


The molecule <smiles>[H]C(=O)CCCCCC\C=C/CCCCCCCC</smiles> <smiles>[H]C(=O)CCCCCC\C=C/CCCCCCCC</smiles> is an 8-heptadecenal in which the double bond at position 8 adopts a cis-configuration. It has the role of marine metabolite . It has the role of plant metabolite . It has the role of algal metabolite . It is also related to or classified as 8-heptadecenal  .


The molecule <smiles>CC(C)c1ccccc1O</smiles> <smiles>CC(C)c1ccccc1O</smiles> is A member of the class of  phenols carrying an isopropyl group at position 2. It is also related to or classified as phenols  .


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)C[NH2+]1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)C[NH2+]1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A secondary ammonium ion resulting from the protonation of the amino group of solasodine 3-beta-D-glucoside. The major species at pH 7.3. It is a conjugate acid of solasodine 3-beta-D-glucoside . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched pentasaccharide comprising a linear chain of alpha-L-fucosyl, beta-D-glucosaminyl, beta-D-galactosyl and alpha-D-glucose residues linked sequentially (1->4), (1->3) and (1->4), to the glucosaminyl residue of which is also linked (1->3) an alpha-D-galactosyl residue. It is also related to or classified as amino pentasaccharide .


The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2O)O)O)C(=O)O)CO)O</smiles> <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2O)O)O)C(=O)O)CO)O</smiles> is A heparin disaccharide that is N-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid.  Sequence: IdoA-GlcNSO3. It is also related to or classified as heparin disaccharide , amino disaccharide , sulfamic acids .


The molecule <smiles>COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21</smiles> <smiles>COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21</smiles> is an imidazoquinazoline that is 2,3-dihydroimidazo[1,2-c]quinazoline substituted by (2-aminopyrimidine-5-carbonyl)amino, methoxy, and 3-(morpholin-4-yl)propoxy groups at positions 5, 7 and 8, respectively. It is a intravenous pan-class I PI3K inhibitor used for the treatment of relapsed follicular lymphoma in patients who have received at least 2 prior systemic therapies. It has the role of antineoplastic agent . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  . It is also related to or classified as aromatic ether , aminopyrimidine , morpholines , diether , imidazoquinazoline , pyrimidinecarboxamide , tertiary amino compound .


The molecule <smiles>CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C</smiles> <smiles>CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C</smiles> is the conjugate acid of oleandomycin arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of oleandomycin . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCCC(=O)\C=C\C=C/CCCCCCCCCC(O)=O</smiles> <smiles>CCCCCC(=O)\C=C\C=C/CCCCCCCCCC(O)=O</smiles> is an oxoeicosadienoic acid that consists of 11Z,13E-oxoeicosadienoic acid with the oxo substituent located at position 15. It has the role of metabolite . Its functional parent is 15-HEDE . It is a conjugate acid of 15-oxo-EDE(1-) . It is also related to or classified as enone  . It is also related to or classified as OxoEDE .


The molecule <smiles>[NH3+][C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1</smiles> <smiles>[NH3+][C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1</smiles> is the zwitterionic form of loracarbef. It is also related to or classified as zwitterion  . It is also related to or classified as carbacephem  .


The molecule <smiles>COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O</smiles> <smiles>COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O</smiles> is A glycosyloxyisoflavone that is biochanin A attached to a  beta-D-glucopyranosyl residue at position 7 via glycosidic linkage. It has the role of plant metabolite . It has the role of phytoestrogen . Its functional parent is biochanin A . It is a conjugate acid of biochanin A 7-O-beta-D-glucoside(1-) . It is also related to or classified as 4'-methoxyisoflavones  . It is also related to or classified as 7-hydroxyisoflavones 7-O-beta-D-glucoside  . It is also related to or classified as hydroxyisoflavone .


The molecule <smiles>[C@@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CC4)=CC3)C)(CC[C@@]1([C@@]([C@@H](/C=C/[C@@H](C(C)C)C)C)(CC2)[H])C)[H])[H])[H]</smiles> <smiles>[C@@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CC4)=CC3)C)(CC[C@@]1([C@@]([C@@H](/C=C/[C@@H](C(C)C)C)C)(CC2)[H])C)[H])[H])[H]</smiles> is brassicasterol 3-beta-D-glucoside. Its functional parent is brassicasterol . It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CCOC1=CC(Cl)=C(CS(=O)(=O)C2=NOC(C)(C)C2)C=C1Cl</smiles> <smiles>CCOC1=CC(Cl)=C(CS(=O)(=O)C2=NOC(C)(C)C2)C=C1Cl</smiles> is A dichlorobenzene that is benzene in which the hydrogens at positions 1, 2, 4 and 5 are replaced by [(5,5-dimethyl-4,5-dihydro-1,2-oxazol-3-yl)sulfonyl]methyl, chloro, ethoxy and chloro groups, respectively. It is a rice herbicide developed by Kumiai Chemical Industry Co. Ltd which displays excellent herbicidal activity against Echinochloa spp. and other annual weeds. It has the role of herbicide . It has the role of fatty acid synthesis inhibitor . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as sulfone  . It is also related to or classified as isoxazoles  . It is also related to or classified as aromatic ether .


The molecule <smiles>N(C(=O)C)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2O)O)O)C(=O)O)CO)O</smiles> <smiles>N(C(=O)C)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2O)O)O)C(=O)O)CO)O</smiles> is A heparin disaccharide that is N-acetyl-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcNAc. It is also related to or classified as heparin disaccharide , amino disaccharide , oligosaccharide sulfate .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC=CC=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC=CC=C4)CO</smiles> is (2S)-4-Oxo-2-phenyl-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(CCCCCCC\C=C/C=C/C(CCCCC)=O)CC(=O)[O-]</smiles> <smiles>C(CCCCCCC\C=C/C=C/C(CCCCC)=O)CC(=O)[O-]</smiles> is A polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-EDE. It is also related to or classified as oxo fatty acid anion , organic molecular entity .


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C</smiles> is Quercetin 3-(6''-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(CCCCCCC[C@@H](OO)/C=C/C=C\CCCCC)(=O)OC</smiles> <smiles>C(CCCCCCC[C@@H](OO)/C=C/C=C\CCCCC)(=O)OC</smiles> is A hydroperoxy fatty ester that is the methyl ester of (9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid. Its functional parent is methyl linoleate .   It is also related to or classified as methyl ester  . It is also related to or classified as hydroperoxy fatty ester , polyunsaturated fatty ester .


The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O)C(=O)O)CO)O</smiles> <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O)C(=O)O)CO)O</smiles> is A heparin disaccharide that is 2-N-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 2-O-sulfo-alpha-L-idopyranuronic acid. Sequence: IdoA(2-OSO3)-GlcNSO3. Its functional parent is HP_dp02_0003 . It is also related to or classified as heparin disaccharide , amino disaccharide , oligosaccharide sulfate .


The molecule <smiles>C(C(OC(=O)CCC(OC(C(O)C)=O)=O)=O)(O)C</smiles> <smiles>C(C(OC(=O)CCC(OC(C(O)C)=O)=O)=O)(O)C</smiles> is succinyl lactate. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)C[C@@H]5[C@H](N4C2=O)[C@@H](O)[C@@H](O)CC5=O)[C@@H]6[C@H]([C@H]1CC(=O)[C@@H]6C3)O</smiles> <smiles>S1[C@@]23N(C(=O)[C@]4(SC)C[C@@H]5[C@H](N4C2=O)[C@@H](O)[C@@H](O)CC5=O)[C@@H]6[C@H]([C@H]1CC(=O)[C@@H]6C3)O</smiles> is 7-hydroxyeutypellazine F. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(\C=C\C(C/C=C\C/C=C\CCCCCO)OO)=C\CCCC(OC)=O</smiles> <smiles>C(\C=C\C(C/C=C\C/C=C\CCCCCO)OO)=C\CCCC(OC)=O</smiles> is A hydroperoxy fatty ester resulting from the formal condensation of the carboxy group of (5Z,7E,11Z,14Z)-9-hydroperoxy-20-hydroxyicosa-5,7,11,14-tetraenoic acid with methanol.   It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as hydroperoxy fatty ester , omega-hydroxy fatty ester .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O</smiles> is A 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phospho groups of 1-stearoylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acylglycerone 3-phosphate(2-)  .


The molecule <smiles>N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2O)O)O)C(=O)O)COS(O)(=O)=O)O</smiles> <smiles>N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2O)O)O)C(=O)O)COS(O)(=O)=O)O</smiles> is A heparin disaccharide that is 6-O-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid.  Sequence: IdoA-GlcN(6-OSO3). It is also related to or classified as heparin disaccharide , amino disaccharide , oligosaccharide sulfate .


The molecule <smiles>[C@H]1(C[C@@H](O)CN1C)C(=O)O</smiles> <smiles>[C@H]1(C[C@@H](O)CN1C)C(=O)O</smiles> is an L-proline derivative that is trans-4-hydroxy-L-proline in which the amino hydrogen has been replaced by a methyl group. It has the role of anti-HIV-1 agent . It has the role of plant metabolite . Its functional parent is trans-4-hydroxy-L-proline . It is also related to or classified as pyrrolidine alkaloid , L-proline derivative .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC(=CC(=O)C3C=C2)C=4C(O)=CC=CC4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC(=CC(=O)C3C=C2)C=4C(O)=CC=CC4)CO</smiles> is 7,2'-Dihydroxyflavone 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCN(CCC)C(=O)[C@@H](CCC(O)=O)NC(=O)c1ccccc1</smiles> <smiles>CCCN(CCC)C(=O)[C@@H](CCC(O)=O)NC(=O)c1ccccc1</smiles> is the (R)-enantiomer of the racemic drug proglumide. It is also related to or classified as N(2)-benzoyl-N,N-dipropyl-alpha-glutamine  . It is also related to or classified as D-glutamic acid derivative .


The molecule <smiles>C(=C\C(C/C=C\CCCCCO)OO)/C=C\C/C=C\CCCC(=O)OC</smiles> <smiles>C(=C\C(C/C=C\CCCCCO)OO)/C=C\C/C=C\CCCC(=O)OC</smiles> is A hydroperoxy fatty ester that is the methyl ester of 12-hydroperoxy-20-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid.    It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as hydroperoxy fatty ester , omega-hydroxy fatty ester , polyunsaturated fatty ester .


The molecule <smiles>O(S(O)(=O)=O)[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NS(O)(=O)=O)O)O)COS(O)(=O)=O)C(=O)O)O</smiles> <smiles>O(S(O)(=O)=O)[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NS(O)(=O)=O)O)O)COS(O)(=O)=O)C(=O)O)O</smiles> is A heparin disaccharide that is 2-O-sulfo-alpha-L-idopyranuronic acid in which the hydroxy group at position 4 has been glycosylated by 2-N,6-O-disulfo-alpha-D-glucosamine. Sequence: GlcNS6S-IdoA2S. It is also related to or classified as heparin disaccharide , amino disaccharide , oligosaccharide sulfate .


The molecule <smiles>N\C=C/S([O-])(=O)=O</smiles> <smiles>N\C=C/S([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of (Z)-2-aminoethene-1-sulfonic acid resulting from the deprotonation of the sulfo group; Major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>CNC(=O)OC1=CC(C)=C(SC)C(C)=C1</smiles> <smiles>CNC(=O)OC1=CC(C)=C(SC)C(C)=C1</smiles> is A carbamate ester obtained by the formal condensation of the phenolic group of 3,5-dimethyl-4-(methylsulfanyl)phenol with the carboxy group of  methylcarbamic acid. It has the role of acaricide . It has the role of insecticide . It has the role of agrochemical . It has the role of avicide . It has the role of molluscicide . It has the role of xenobiotic . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of environmental contaminant . Its functional parent is 3,5-dimethyl-4-(methylsulfanyl)phenol . Its functional parent is methylcarbamic acid .   It is also related to or classified as methyl sulfide  . It is also related to or classified as carbamate ester , aryl sulfide .


The molecule <smiles>C(\CC(/C=C/C=C\C/C=C\CCCCCO)OO)=C\CCCC(OC)=O</smiles> <smiles>C(\CC(/C=C/C=C\C/C=C\CCCCCO)OO)=C\CCCC(OC)=O</smiles> is A hydroperoxy fatty ester resulting from the formal condensation of the carboxy group of  (5Z,9E,11Z,14Z)-8-hydroperoxy-20-hydroxyicosa-5,9,11,14-tetraenoic acid with methanol.    It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as hydroperoxy fatty ester , omega-hydroxy fatty ester , polyunsaturated fatty ester .


The molecule <smiles>O=C=NCCCCCCN=C=O</smiles> <smiles>O=C=NCCCCCCN=C=O</smiles> is A diisocyanate compound with the two isocyanates linked by a hexane-1,6-diyl group. It has the role of allergen . It has the role of hapten . It is also related to or classified as diisocyanate .


The molecule <smiles>CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12</smiles> <smiles>CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12</smiles> is A substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropanamine moiety. It has the role of anticoronaviral agent . It has the role of phenothiazine antipsychotic drug . It has the role of dopaminergic antagonist . It has the role of antiemetic . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It is also related to or classified as tertiary amine  . It is also related to or classified as organochlorine compound  . It is also related to or classified as phenothiazines .


The molecule <smiles>O1[C@H]([C@@H]([C@H](C=C1C(=O)O)O)OS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> <smiles>O1[C@H]([C@@H]([C@H](C=C1C(=O)O)O)OS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> is A heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S. It is also related to or classified as heparin tetrasaccharide , oligosaccharide sulfate , amino tetrasaccharide .