The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@H](C=O)O)[C@@H]([C@@H](C(=O)O)O)O)O)O)O)O</smiles> is a disaccharide consisting beta-D-glucosyl and D-glucuronic acid residues joined by a (1->3)-linkage. It is a carbohydrate acid and a glycosylglucopyranuronic acid. It derives from a cellobiose. It is a conjugate acid of a 3-O-beta-D-glucosyl-D-glucuronate.


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-15-hydroxypentadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E)-15-hydroxypentadec-2-enoic acid . It is a conjugate acid of oscr#25(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(O)=C(C(O)=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(O)=C(C(O)=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> is 3,4,2',4',6'-Pentahydroxychalcone 4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=C(O)C=C(O)C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=C(O)C=C(O)C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> is 3,4,2',4',6'-Pentahydroxychalcone 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@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NS(=O)(=O)O)O)O[C@@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)OS(=O)(=O)O)O</smiles> is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-L-threo-hex-4-enopyranuronose and 2-deoxy-2-(sulfoamino)-beta-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a disaccharide, a member of sulfamic acids, an oligosaccharide sulfate, a monocarboxylic acid and an enol.


The molecule <smiles>CCN(N=O)C(C)OC</smiles> <smiles>CCN(N=O)C(C)OC</smiles> is 1-methoxy-N-nitrosodiethylamine. It has the role of mutagen . It is also related to or classified as nitrosamine  .


The molecule <smiles>[H][As](O)(O)=O</smiles> <smiles>[H][As](O)(O)=O</smiles> is arsonic acid. It is a conjugate acid of arsonate(1-) . It is also related to or classified as arsonic acids .


The molecule <smiles>CC1CCCCCCC=CCCCCCCCC(O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2COC(C)=O)O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)COC(C)=O)O1)O)O)=O</smiles> <smiles>CC1CCCCCCC=CCCCCCCCC(O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2COC(C)=O)O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)COC(C)=O)O1)O)O)=O</smiles> is also published in: https://doi.org/10.1007/BF02898308, Asmer, et al. (1988) Microbial production, structure elucidation, and bioconversion of sophorose lipids. JAOCS, 65: 1460-1466. It is also related to or classified as lactone  . It is also related to or classified as sophorolipid .


The molecule <smiles>C1=C(C(=CC(=C1CC(=O)[O-])O)O)O</smiles> <smiles>C1=C(C(=CC(=C1CC(=O)[O-])O)O)O</smiles> is A monocarboxylic acid anion that is the conjugate base of 2,4,5-trihydroxyphenylacetic acid, obtained by deprotonation of the carboxy group; major microspecies at pH 7.3. Its functional parent is phenylacetate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)]-docosahexaenoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC</smiles> is A dialkyl ketone that is hentriacontane in which the hydrogens at position 16 are replaced by an oxo group. It has the role of metabolite . It has the role of anticonvulsant . It is also related to or classified as dialkyl ketone  .


The molecule <smiles>CCCCCCCCC#CCC#CCC#CCCCC(=O)O</smiles> is a C20 polyunsaturated fatty acid having three triple bonds in the 5-, 8- and 11-positions. It has a role as an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor. It is a polyunsaturated fatty acid, an icosanoid, a long-chain fatty acid and an acetylenic fatty acid.


The molecule <smiles>COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1</smiles> <smiles>COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1</smiles> is A glycosyloxyflavone that is luteolin substituted by a methoxy group at position 6 and an alpha-L-rhamnosyl moiety at position 7 via a glycosidic linkage. Its functional parent is luteolin . It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , monosaccharide derivative .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 14-hydroxytetradecanoic acid (14-hydroxymyristic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 14-hydroxymyristic acid . It is a conjugate acid of oscr#24(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C1(CC1)C(=O)OC[C@]2([C@]3([C@@]([C@@]4([C@](OC5=C([C@@H]4O)C(OC(=C5)C=6C=NC=CC6)=O)([C@H](C3)O)C)[H])(CC[C@@H]2OC(=O)C7CC7)C)[H])C</smiles> <smiles>C1(CC1)C(=O)OC[C@]2([C@]3([C@@]([C@@]4([C@](OC5=C([C@@H]4O)C(OC(=C5)C=6C=NC=CC6)=O)([C@H](C3)O)C)[H])(CC[C@@H]2OC(=O)C7CC7)C)[H])C</smiles> is an organic heterotetracyclic compound that is 1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-11-one which is substituted by methyl groups at positions 4, 6a, and 12b; hydroxy groups at positions 3, 6, and 9; and a cyclopropycarbonyloxymethyl group and a cyclopropylcarbonyloxy group at positions 17 and 18 respectively, and a pyridin-3-yl group at position 14 (the (3S,4R,4aR,6S,6aS,12R,12aS,12bS stereoisomer). It is an insecticide that is effective against sucking insects on fruit, vegetables and nuts. It has the role of TRPV channel modulator . It has the role of insecticide . It has the role of agrochemical .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pyridines , organic heterotetracyclic compound , cyclopropanecarboxylate ester .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCC)O)O</smiles> is a glycophytoceramide comprising (2S,3S,4R)-2-aminononane-1,3,4-triol having an alpha-D-galctopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen. It has a role as an epitope. It derives from an alpha-D-galactose.


The molecule <smiles>COc1cc2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)c3c(ccc(c1O)c23)-c1ccccc1</smiles> <smiles>COc1cc2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)c3c(ccc(c1O)c23)-c1ccccc1</smiles> is Haemocorin. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1</smiles> <smiles>C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1</smiles> is the ammonium ion resulting from the protonation of the amino group of scopolamine. It is a conjugate acid of scopolamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8CC(=O)OC8)O)C)O)C)C)C)O)O</smiles> is a cardanolide glycoside that is the 20,22-dihydro derivative of digoxin. It has a role as a metabolite. It derives from a digoxin.


The molecule <smiles>OC=1C=2C=3C(=C(C=CC3C=CC2)C4=CC=C(O)C=C4)C(=O)C1O</smiles> <smiles>OC=1C=2C=3C(=C(C=CC3C=CC2)C4=CC=C(O)C=C4)C(=O)C1O</smiles> is Musanolone E. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>C(CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCCCC(O)=O</smiles> <smiles>C(CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCCCC(O)=O</smiles> is A beta-D-glucoside resulting from the formal condensation of the omega-hydroxy group of 16-hydroxyhexadecanoic acid (16-hydroxypalmitic acid) with beta-D-glucose. Its functional parent is 16-hydroxyhexadecanoic acid . It is a conjugate acid of 16-(beta-D-glucopyranosyloxy)hexadecanoate . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>C1=C(C(=CC(=C1CC(=O)O)O)O)O</smiles> <smiles>C1=C(C(=CC(=C1CC(=O)O)O)O)O</smiles> is A benzenetriol that is phenylacetic acid carrying three hydroxy substituents at positions 2, 4 and 5. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It is a conjugate acid of 2,4,5-trihydroxyphenylacetate . It is also related to or classified as benzenetriol , phenylacetic acids .


The molecule <smiles>O=C(NCCCC([O-])=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O=C(NCCCC([O-])=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of N-oleoyl-gamma-aminobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-gamma-aminobutyrate  .


The molecule <smiles>[H][N+](CCO)(CCO)CC([O-])=O</smiles> <smiles>[H][N+](CCO)(CCO)CC([O-])=O</smiles> is A bicine that is amino acetate in which the nitrogen atom is substituted by 2 (2-hydroxyethyl)- groups. It is a conjugate acid of [bis(2-hydroxyethyl)amino]acetate . It is also related to or classified as bicine .


The molecule <smiles>[O-]C(=O)[C@H](CS)NC(=[NH2+])N</smiles> <smiles>[O-]C(=O)[C@H](CS)NC(=[NH2+])N</smiles> is major species at pH 7.3. It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>O=C1C=C2C(=CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=CC(=CC6C5C4)C(C=C)(C)C)C)C)O[C@@H]1C(O)(C)C</smiles> <smiles>O=C1C=C2C(=CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=CC(=CC6C5C4)C(C=C)(C)C)C)C)O[C@@H]1C(O)(C)C</smiles> is (2R,4bS,6aS,12bS,12cR)-9-isopentenylpaxilline. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-14-hydroxytetradec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E)-14-hydroxytetradec-2-enoic acid . It is a conjugate acid of oscr#23(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C=1(C(=CC(=C(C1O)C)O)CC(CC(C)O)=O)C=O</smiles> <smiles>C=1(C(=CC(=C(C1O)C)O)CC(CC(C)O)=O)C=O</smiles> is A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a methyl group at position e and by a at positions 3 and 4-hydroxy-2-oxopentyl group at position 6. A fungal metabolite isolated from Pseudobotrytis and Aspergillus niger (stereochemistry not been determined). It has the role of Aspergillus metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as dihydroxybenzaldehyde  . It is also related to or classified as beta-hydroxy ketone .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(C)=CCCC(C)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(C)=CCCC(C)=O</smiles> is A terpene ketone in which a (9E,13E)-geranylgernayl group is bonded to one of the alpha-methyls of acetone (it is a mixture of 5E- and 5Z-geoisomers in a 3:2 ratio). It has the role of anti-ulcer drug . It has the role of hepatoprotective agent . It has the role of neuroprotective agent . It has the role of nephroprotective agent . It has the role of cardioprotective agent . It has the role of Hsp70 inducer . It is also related to or classified as terpene ketone , methyl ketone .


The molecule <smiles>OC[C@@H](C(O)=O)c1ccccc1</smiles> <smiles>OC[C@@H](C(O)=O)c1ccccc1</smiles> is (S)-tropic acid. Its functional parent is (R)-hydratropic acid . It is also related to or classified as tropic acid  .


The molecule <smiles>OC1=CC=CC(=C1)C(=O)OC1=C(OC(=O)C2=CC(O)=CC=C2)C(F)=CC=C1</smiles> <smiles>OC1=CC=CC(=C1)C(=O)OC1=C(OC(=O)C2=CC(O)=CC=C2)C(F)=CC=C1</smiles> is A diester resulting from the formal condensation of the two hydroxy groups of 3-fluorocatechol with the carboxy groups of 3-hydroxybenzoic acid. It is an inhibitor of glucose transporter 1 (GLUT1) that suppresses tumour growth in mouse xenograft models. It has the role of radiosensitizing agent . It has the role of glucose transporter 1 inhibitor . It has the role of antineoplastic agent . Its functional parent is 3-hydroxybenzoic acid . Its functional parent is 3-fluorocatechol . It is also related to or classified as phenols  .  It is also related to or classified as diester  . It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzoate ester .


The molecule <smiles>C(=O)(CCCC/C=C/CCCCCCCCCCC)O</smiles> <smiles>C(=O)(CCCC/C=C/CCCCCCCCCCC)O</smiles> is the trans-isomer of octadec-6-enoic acid, a long-chain fatty acid. It is a conjugate acid of petroselaidate . It is also related to or classified as octadec-6-enoic acid  .


The molecule <smiles>CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC(=CC(=C3)O)O)CC=C(C)C)O)C</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' and prenyl groups at positions 6 and 8 respectively. It has been isolated from natural product found in Macaranga conifera. It has a role as a plant metabolite. It derives from a (2S)-flavanone.


The molecule <smiles>[H][C@@]1(OC2=CC(O)=CC(O)=C2C[C@H]1O)C1=CC(O)=C(OC)C=C1</smiles> <smiles>[H][C@@]1(OC2=CC(O)=CC(O)=C2C[C@H]1O)C1=CC(O)=C(OC)C=C1</smiles> is A catechin that is (-)-epicatechin in which the hydroxy group at position 4' is replaced by a methoxy group. It is a metabolite of (-)-epicatechin. It has the role of geroprotector . It has the role of rat metabolite . Its functional parent is (-)-epicatechin . It is also related to or classified as catechin  . It is also related to or classified as monomethoxybenzene , polyphenol .


The molecule <smiles>C(CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCCCC([O-])=O</smiles> <smiles>C(CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCCCC([O-])=O</smiles> is A long-chain fatty acid anion resulting from the deprotonation of the carboxy group of 16-(beta-D-glucopyranosyloxy)hexadecanoic acid. The major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>OC(=O)CCCC[C@@H]1CCSS1</smiles> <smiles>OC(=O)CCCC[C@@H]1CCSS1</smiles> is the (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties. It has the role of cofactor . It has the role of prosthetic group . It has the role of nutraceutical . Its functional parent is octanoic acid . It is a conjugate acid of (R)-lipoate . It is also related to or classified as lipoic acid  . It is also related to or classified as dithiolanes , heterocyclic fatty acid , thia fatty acid .


The molecule <smiles>O[C@@]1([C@]2([C@@](CC[C@H]([C@@H]2O)C(C)C)([C@H](O)CC1)C)[H])C</smiles> <smiles>O[C@@]1([C@]2([C@@](CC[C@H]([C@@H]2O)C(C)C)([C@H](O)CC1)C)[H])C</smiles> is A eudesmane sesquiterpenoid that is eudesmane carrying three hydroxy substituents at positions 1, 4 and 6. It has the role of plant metabolite . It is also related to or classified as triol , eudesmane sesquiterpenoid .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O</smiles> is A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-oxocyclohex-1-ene-1-carboxylic acid. Its functional parent is coenzyme A . It is a conjugate acid of 6-oxocyclohex-1-ene-1-carbonyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  .


The molecule <smiles>C1=2C(=CC(C(C1=O)(OC(C)=O)C)=O)C=C(OC2)CC(O)C</smiles> <smiles>C1=2C(=CC(C(C1=O)(OC(C)=O)C)=O)C=C(OC2)CC(O)C</smiles> is an azaphilone that is 6H-2-benzopyran-6,8(7H)-dione carrying a 2-hydroxypropyl sunstyituent at position 3 as well as methyl and acetoxy substituents at position 7. It has the role of Aspergillus metabolite . It is also related to or classified as polyketide  . It is also related to or classified as secondary alcohol  .   It is also related to or classified as acetate ester  . It is also related to or classified as 2-benzopyran , cyclic ketone , azaphilone , beta-diketone .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)S(=O)(=O)O</smiles> is a 6-sulfo-D-quinovose (6-deoxy-6-sulfo-D-glucopyranose) that has beta configuration at the anomeric centre. It is a conjugate acid of a 6-sulfo-beta-D-quinovose(1-).


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 13-hydroxytridecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 13-hydroxytridecanoic acid . It is a conjugate acid of oscr#22(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC</smiles> is A beta-diketone that is hentriacontane in which the hydrogens at position 14 and 16 are replaced by oxo groups. It is also related to or classified as beta-diketone .


The molecule <smiles>C=C1C2CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])CC=C(C)[C@@]2([H])CC1</smiles> <smiles>C=C1C2CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])CC=C(C)[C@@]2([H])CC1</smiles> is A sesterterpene produced by a terpene synthase from Lentzea atacamensis. It has the role of bacterial metabolite . It is also related to or classified as sesterterpene  .


The molecule <smiles>[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O</smiles> <smiles>[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O</smiles> is A pentaerythritol nitrate in which all four hydroxy groups of pentaerythritol have been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to those of glyceryl trinitrate, but with a more prolonged duration of action, and is used for treatment of angina pectoris. It is also one of the most powerful high explosives known and is a component of the plastic explosive known as Semtex. It has the role of vasodilator agent . It has the role of explosive . It is also related to or classified as pentaerythritol nitrate .


The molecule <smiles>O\N=C1\Cc2cc(Br)c(Oc3cc(C\C(C(=O)NCCc4cc(Br)c(O)c(Oc5ccc(CCNC1=O)cc5Br)c4)=N/O)cc(Br)c3O)c(Br)c2</smiles> <smiles>O\N=C1\Cc2cc(Br)c(Oc3cc(C\C(C(=O)NCCc4cc(Br)c(O)c(Oc5ccc(CCNC1=O)cc5Br)c4)=N/O)cc(Br)c3O)c(Br)c2</smiles> is A macrocyclic lactam with oximo amide groups having a -E,Z configuration. Isolated from the marine sponge Ianthella, it has been shown to exhibit calcium channel modulatory activity. It has the role of metabolite . It has the role of calcium channel modulator . It is also related to or classified as ketoxime  . It is also related to or classified as lactam  .  It is also related to or classified as organobromine compound  .  It is also related to or classified as macrocycle  . It is also related to or classified as polyphenol , cyclic ether .


The molecule <smiles>C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C(=N4)C[C@@H]5[C@H]([C@@H](C(=N5)/C=C\\6/[C@H]([C@@H](/C(=C/C(=N3)[C@H]2CCC(=O)[O-])/[N-]6)CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])(C)CC(=O)N)CCC(=O)[O-].[Ni]</smiles> is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of 15,17(3)-seco-F430-17(3)-acid; major species at pH 7.3. It is a hexacarboxylic acid anion and a cyclic tetrapyrrole anion. It is a conjugate base of a 15,17(3)-seco-F430-17(3)-acid.


The molecule <smiles>C[C@H]1O[C@@H]2[C@H]3O[C@H](C)[C@@H]([C@H]1C1=C2[C@H](O)[C@H]2O[C@H]2C1=O)C1=C3[C@H](O)[C@H]2O[C@H]2C1=O</smiles> <smiles>C[C@H]1O[C@@H]2[C@H]3O[C@H](C)[C@@H]([C@H]1C1=C2[C@H](O)[C@H]2O[C@H]2C1=O)C1=C3[C@H](O)[C@H]2O[C@H]2C1=O</smiles> is epoxytwinol A. It has the role of metabolite . It has the role of angiogenesis inhibitor . It is also related to or classified as pentaketide .


The molecule <smiles>O(CCCCCCC=C)C(=O)CCC(O)=O</smiles> <smiles>O(CCCCCCC=C)C(=O)CCC(O)=O</smiles> is Butanedioic acid, octenyl-. It is also related to or classified as fatty acid ester  .


The molecule <smiles>OC(CCCCCCC/C=C\CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O</smiles> <smiles>OC(CCCCCCC/C=C\CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O</smiles> is A beta-D-glucoside resulting from the formal condensation of beta-D-glucoyranose with the alcoholic hydroxy group of 18-hydroxyocctadec-9-enoic acid. Its functional parent is 18-hydroxyoleic acid . It is a conjugate acid of (9Z)-18-hydroxyoctadec-9-enoate 18-O-beta-D-glucoside . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCCN</smiles> <smiles>Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCCN</smiles> is an analogue of sunitinib in which the 2-(diethylamino)ethyl amide group is replaced by 3-aminopropyl. Its functional parent is sunitinib .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrroles , oxindoles .


The molecule <smiles>CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC</smiles> <smiles>CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC</smiles> is the ester obtained by formal condensation of 4-butylaminobenzoic acid with nonaethylene glycol monomethyl ether. Structurally related to procaine and benzocaine, it has an anaesthetic effect on the stretch sensors in the lungs, and is used as a non-narcotic cough suppressant. It has the role of anaesthetic . It has the role of antitussive . Its functional parent is 4-(butylamino)benzoic acid . Its functional parent is nonaethylene glycol monomethyl ether . It is also related to or classified as benzoate ester , substituted aniline , secondary amino compound .


The molecule <smiles>O=C1C2=C(O)C3=C(CC(O)(C)CC3O)C=C2C(=O)C=4C1=C(O)C=C(OC)C4</smiles> <smiles>O=C1C2=C(O)C3=C(CC(O)(C)CC3O)C=C2C(=O)C=4C1=C(O)C=C(OC)C4</smiles> is 8-demethoxy-10-deoxysteffimycinone. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O</smiles> <smiles>N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O</smiles> is A chloroamino acid that is L-tyrosine carrying chloro- substituents at positions C-3 and C-5 of the benzyl group.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as chloroamino acid , dihalogenated L-tyrosine , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C1=2C(=CC(C(C1=O)(O)C)=O)C=C(OC2)CC(C)O</smiles> <smiles>C1=2C(=CC(C(C1=O)(O)C)=O)C=C(OC2)CC(C)O</smiles> is an azaphilone that is 6H-2-benzopyran-6,8(7H)-dione carrying a 2-hydroxypropyl sunstyituent at position 3 as well as methyl and hydroxy substituents at position 7. It has the role of Aspergillus metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as polyketide  . It is also related to or classified as secondary alcohol  .     It is also related to or classified as tertiary alcohol  . It is also related to or classified as 2-benzopyran , cyclic ketone , azaphilone , beta-diketone .


The molecule <smiles>CC1=CC(=O)C2=C(C3=C(C=C(C=C3OC)OC)C(=C2O1)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)O</smiles> is a biaryl resulting from the formal oxidative dimerisation of two molecules of 5-hydroxy-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one to form a single bond linking position 10 of each moiety (the 10Ra enantiomer). It has a role as a mycotoxin, an Aspergillus metabolite and an antifungal agent. It is a biaryl, a benzochromenone and a member of phenols.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=CC2OC)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=CC2OC)CO</smiles> is Scutellarein 7,4'-dimethyl ether 6-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C1NC(=O)CN(C[C@H]2CN([C@H]3C(=C2)C4=C5C(C3)=CNC5=CC=C4)C)C1</smiles> <smiles>O=C1NC(=O)CN(C[C@H]2CN([C@H]3C(=C2)C4=C5C(C3)=CNC5=CC=C4)C)C1</smiles> is Romergoline. It is also related to or classified as organonitrogen heterocyclic compound , organic heterotetracyclic compound .


The molecule <smiles>O=C1C(O)=C2[C@@](C=CC[C@]2(C(=O)O)C)(C)[C@@]3(C1=C[C@@](C=C)(CC3)C)O</smiles> <smiles>O=C1C(O)=C2[C@@](C=CC[C@]2(C(=O)O)C)(C)[C@@]3(C1=C[C@@](C=C)(CC3)C)O</smiles> is Opened  gamma-lactone ring of libertellenone M. It is also related to or classified as phenanthrenes .


The molecule <smiles>OC1=CC=2C3=C(C=CC2C4=CC(O)=C(O)C=C4)C=CC=C3C1=O</smiles> <smiles>OC1=CC=2C3=C(C=CC2C4=CC(O)=C(O)C=C4)C=CC=C3C1=O</smiles> is 4-(3,4-Dihydroxyphenyl)-2-hydroxy-1H-phenalen-1-one. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O</smiles> is an androstanoid that is dehydroepiandrosterone carrying an additional hydroxy substituent at the 7alpha-position. It has a role as an estrogen, an anti-inflammatory agent, an antioxidant, a rat metabolite and a human xenobiotic metabolite. It is a 17-oxo steroid, a 3beta-hydroxy-Delta(5)-steroid, an androstanoid and a 7alpha-hydroxy steroid. It derives from a dehydroepiandrosterone.


The molecule <smiles>CS([O-])(=O)=O</smiles> <smiles>CS([O-])(=O)=O</smiles> is A 1,1-diunsubstituted alkanesulfonate that is the conjugate base of methanesulfonic acid. It is also related to or classified as 1,1-diunsubstituted alkanesulfonate  .


The molecule <smiles>[O-]C(CCCCCCC/C=C\CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O</smiles> <smiles>[O-]C(CCCCCCC/C=C\CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-beta-D-glucoside. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1CCC([C@]2([C@]1(CCC(C2)=C(C)C)C)[H])=C</smiles> <smiles>C1CCC([C@]2([C@]1(CCC(C2)=C(C)C)C)[H])=C</smiles> is A bicyclic sesquiterpene that is 1-methylidenedecahydronaphthalene carrying additional methyl and isopropylidene substituents at positions 4a and 7 respectively. It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .


The molecule <smiles>[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C(C)C</smiles> <smiles>[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C(C)C</smiles> is abietate. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as abietane diterpenoid .


The molecule <smiles>[K+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-]</smiles> <smiles>[K+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-]</smiles> is an organic potassium salt having 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin potassium, an anticoagulant drug and rodenticide). It is also related to or classified as organic potassium salt .


The molecule <smiles>[H]C12CC3(N(CC(NC)C3)C(CC4=CC=C(OC)C=C4)C1O)CCC2OP(=O)([O-])[O-]</smiles> <smiles>[H]C12CC3(N(CC(NC)C3)C(CC4=CC=C(OC)C=C4)C1O)CCC2OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of (-)-FR901483; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1(CC(NC(N)=N)=O)=C(C=CC=C1Cl)Cl.Cl</smiles> <smiles>C1(CC(NC(N)=N)=O)=C(C=CC=C1Cl)Cl.Cl</smiles> is Guanfacine hydrochloride. It has the role of geroprotector . It is also related to or classified as acetamides .


The molecule <smiles>CCCCNc1ccc(cc1)C(O)=O</smiles> <smiles>CCCCNc1ccc(cc1)C(O)=O</smiles> is 4-Aminobenzoic acid in which one of the hydrogens attached to the nitrogen is substituted by a butyl group. It is also related to or classified as aromatic amino acid .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-13-hydroxytridec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E)-13-hydroxytridec-2-enoic acid . It is a conjugate acid of oscr#21(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(NC2)C(O)=O</smiles> <smiles>C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(NC2)C(O)=O</smiles> is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinoline-3-carboxylic acid. It has the role of Aspergillus metabolite .  It is also related to or classified as polyketide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as isoquinolines , dioxo monocarboxylic acid , cyclic ketone , azaphilone , beta-diketone .


The molecule <smiles>C1=CC(=CC2=C1C(C(=CO2)C3=CC=C(C(=C3)O)O)=O)[O-]</smiles> <smiles>C1=CC(=CC2=C1C(C(=CO2)C3=CC=C(C(=C3)O)O)=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>[H][Sn][H]</smiles> <smiles>[H][Sn][H]</smiles> is dihydridotin. It is also related to or classified as mononuclear parent hydride , tin hydride .


The molecule <smiles>CC1=C2CC3=C(C=CC(=C3)C(=O)O[C@@H](CC[C@]([C@@H](CC[C@@]2([C@H](CC1)Br)C)Br)(C)O)C(C)(C)Br)O</smiles> is a diterpenoid that is a macrolide isolated from the Fijian red alga Callophycus serratus. It has been found to exhibit moderate cytotoxicity against several human tumour cell lines via specific apotopic cell death. It also displays anti-HIV, antibacterial, antifungal and antimalarial activity. It has a role as a metabolite, an antineoplastic agent, an antibacterial agent, an antifungal agent, an antimalarial and an anti-HIV agent. It is a member of phenols, an organobromine compound, a tertiary alcohol, a diterpenoid and a macrolide.


The molecule <smiles>O=C(N[C@@H](C)C([O-])=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O=C(N[C@@H](C)C([O-])=O)CCCCCCC/C=C\CCCCCCCC</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-oleoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-alaninate(1-)  . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>[O-]C(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(C)=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(C)=O)O)O)O)=O</smiles> <smiles>[O-]C(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(C)=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(C)=O)O)O)O)=O</smiles> is also published in: https://doi.org/10.1007/BF02898308, Asmer, et al. (1988) Microbial production, structure elucidation, and bioconversion of sophorose lipids. JAOCS, 65: 1460-1466. It is also related to or classified as sophorolipid .


The molecule <smiles>[C@@]12([C@@]([C@@](CC1)(/C(=C\CC=C(C)C)/C)[H])(CCC(=CC2)C)[H])C</smiles> <smiles>[C@@]12([C@@]([C@@](CC1)(/C(=C\CC=C(C)C)/C)[H])(CCC(=CC2)C)[H])C</smiles> is A bicyclic diterpene that is 1,2,3,3a,4,5,8,8a-octahydroazulene carrying two methyl substituents at positions 6 and 8a as well as a 6-methylhepta-2,5-dien-2-yl at position 3. The relative stereochemistry has been assigned tentatively. It has the role of plant metabolite . It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .


The molecule <smiles>[H][C@@]12[C@H](CCN1CC=C2COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)OC(=O)C(\C)=C/C</smiles> <smiles>[H][C@@]12[C@H](CCN1CC=C2COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)OC(=O)C(\C)=C/C</smiles> is an azabicycloalkane compound having angelyloxy and echimidinyloxymethyl substituents attached to the ring system. Its functional parent is isocrotonic acid . Its functional parent is angelic acid . It is also related to or classified as 2-methylbut-2-enoic acid  .  It is also related to or classified as diester  . It is also related to or classified as azabicycloalkane .


The molecule <smiles>[H][C@@]12C[C@]3(C[C@@H](CN3[C@@H](CC3=CC=C(OC)C=C3)[C@H]1O)NC)CC[C@@H]2OP(O)(O)=O</smiles> <smiles>[H][C@@]12C[C@]3(C[C@@H](CN3[C@@H](CC3=CC=C(OC)C=C3)[C@H]1O)NC)CC[C@@H]2OP(O)(O)=O</smiles> is an organic heterotricyclic compound that is 2-(methylamino)octahydro-1H-7,10a-methanopyrrolo[1,2-a]azocin-6-ol substituted by 4-methoxybenzyl and phosphonooxy groups at positions 5 and 8, respectively (the 2S,5S,6S,7R,8S,10aS-stereoisomer). It is an immunosuppressant isolated from the fermentation broth of Cladobotryum sp. 11231. It has the role of immunosuppressive agent . It has the role of fungal metabolite . It is a conjugate acid of (-)-FR901483(2-) .    It is also related to or classified as secondary alcohol  . It is also related to or classified as monomethoxybenzene , organic phosphate , organic heterotricyclic compound , secondary amino compound .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 12-hydroxydodecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 12-hydroxylauric acid . It is a conjugate acid of oscr#20(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)C(C(O)C)O</smiles> <smiles>C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)C(C(O)C)O</smiles> is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(1,2-dihydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has the role of Aspergillus metabolite . It is also related to or classified as glycol  . It is also related to or classified as polyketide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  . It is also related to or classified as 2-benzopyran , cyclic ketone , azaphilone , beta-diketone .


The molecule <smiles>C(CCl)(=O)[C@]12[C@@]3([C@@](C[C@]1(OC(O2)(C)C)[H])([C@]4([C@@]([C@H](C3)O)(F)[C@]5(C)C(CC4)=CC(CC5)=O)[H])[H])C</smiles> <smiles>C(CCl)(=O)[C@]12[C@@]3([C@@](C[C@]1(OC(O2)(C)C)[H])([C@]4([C@@]([C@H](C3)O)(F)[C@]5(C)C(CC4)=CC(CC5)=O)[H])[H])C</smiles> is Halcinonide. It has the role of SMO receptor agonist . It is also related to or classified as organic molecular entity .


The molecule <smiles>S(OCC1(O)C(O)C(OC2C(O)C(O)C(OC2OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)COC(=O)C)OC1)(O)(=O)=O</smiles> <smiles>S(OCC1(O)C(O)C(OC2C(O)C(O)C(OC2OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)COC(=O)C)OC1)(O)(=O)=O</smiles> is {[5-({6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}sulfonic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OCC(CO)(CO)NCC(O)=O</smiles> <smiles>OCC(CO)(CO)NCC(O)=O</smiles> is A Good's buffer substance, pKa = 8.15 at 20 degreeC. Its functional parent is glycine . Its functional parent is tris . It is also related to or classified as tricine .


The molecule <smiles>CC(\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=O</smiles> <smiles>CC(\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=O</smiles> is 2-cis,4-trans-xanthoxin. It has the role of plant growth retardant . It has the role of plant metabolite .  It is also related to or classified as enal  . It is also related to or classified as apo carotenoid sesquiterpenoid .


The molecule <smiles>C[N+](=C(N)N)CCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-arginine derivative in which the delta-nitrogen atom carries a methyl group; major species at pH 7.3. It is an organic molecular entity and a L-arginine derivative. It derives from a L-argininium(1+).


The molecule <smiles>OC(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)=O</smiles> <smiles>OC(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)=O</smiles> is A sophoroside resulting from the formal condensation of the alcoholic hydroxy group of 17-hydroxyoleic acid with beta-sophorose. Its functional parent is (9Z)-17-hydroxyoctadec-9-enoic acid . It is a conjugate acid of (9Z)-17-hydroxyoctadec-9-enoate 17-O-sophoroside . It is also related to or classified as sophoroside  . It is also related to or classified as sophorolipid .


The molecule <smiles>C=12C(CCC1C)C(CCC(=C2)C(C)C)C</smiles> <smiles>C=12C(CCC1C)C(CCC(=C2)C(C)C)C</smiles> is A bicyclic sesquiterpene that is 1,2,6,7,8,8a-hexahydroazulene carrying an isopropyl substituent at position 5 as well as two methyl substituents at positions 5 and 8. It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .


The molecule <smiles>O(C(=O)C\C=C\CCCC)C</smiles> <smiles>O(C(=O)C\C=C\CCCC)C</smiles> is Methyl 3-Octenoate. It is also related to or classified as fatty acid methyl ester  .


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


The molecule <smiles>C[C@H](C[NH3+])C([O-])=O</smiles> <smiles>C[C@H](C[NH3+])C([O-])=O</smiles> is zwitterionic form of (R)-3-aminoisobutyric acid having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is also related to or classified as 3-aminoisobutanoic acid zwitterion  . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O=C1O[C@]2(C(=C)[C@@]34[C@]1(O[C@@]5(C(=C)[C@@]6(C(OC(=O)CC6)(C)C)C[C@H]([C@]35C)OC(=O)C)[C@@H]2OC(=O)C)[C@H](OC4=O)C)C</smiles> <smiles>O=C1O[C@]2(C(=C)[C@@]34[C@]1(O[C@@]5(C(=C)[C@@]6(C(OC(=O)CC6)(C)C)C[C@H]([C@]35C)OC(=O)C)[C@@H]2OC(=O)C)[C@H](OC4=O)C)C</smiles> is 1,2-Dihydro-acetoxydehydroaustin B. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-12-hydroxydodec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E)-12-hydroxydodec-2-enoic acid . It is a conjugate acid of oscr#19(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)CC(O)C</smiles> <smiles>C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)CC(O)C</smiles> is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has the role of Aspergillus metabolite . It is also related to or classified as polyketide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  . It is also related to or classified as 2-benzopyran , cyclic ketone , azaphilone , beta-diketone .


The molecule <smiles>OCCOC(=O)c1ccccc1O</smiles> <smiles>OCCOC(=O)c1ccccc1O</smiles> is A benzoate ester obtained by the formal condensation of carboxy group of  salicylic acid with one of the hydroxy groups of ethylene glycol. Its functional parent is salicylic acid . Its functional parent is ethylene glycol . It is also related to or classified as primary alcohol  .  It is also related to or classified as phenols  . It is also related to or classified as salicylates .


The molecule <smiles>COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCCN</smiles> <smiles>COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCCN</smiles> is an analogue of vandetanib where the N-methylpiperidin-4-yl group is replaced by 4-aminomethyl. Its functional parent is vandetanib .  It is also related to or classified as organobromine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic ether , quinazolines .


The molecule <smiles>NC1=CC=CC=C1C1=CC=CC=C1</smiles> <smiles>NC1=CC=CC=C1C1=CC=CC=C1</smiles> is A member of the class of biphenyls that is 1,1'-biphenyl substituted by an amino group at position 2. It has the role of apoptosis inducer . It is also related to or classified as biphenyls , substituted aniline , primary amino compound , benzenes .


The molecule <smiles>CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1</smiles> <smiles>CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1</smiles> is A benzamide obtained by formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary aromatic amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine. Used (as its mesylate salt) for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It has the role of apoptosis inducer . Its functional parent is benzamide . It is also related to or classified as benzamides , pyridines , aromatic amine , pyrimidines , N-methylpiperazine .


The molecule <smiles>C(C(O)P(=O)(O)O)N</smiles> is a phosphonic acid having a 1-hydroxy-2-aminoethyl group attached to the phosphorus. It derives from a phosphonic acid. It is a tautomer of a (2-amino-1-hydroxyethyl)phosphonate zwitterion.


The molecule <smiles>C=12C(=C(C=C(C1C(C=C(O2)C3=CC=C(C(=C3)O)O)=O)O)[O-])[C@H]4[C@@H](C([C@@H]([C@H](O4)CO)O)=O)O</smiles> <smiles>C=12C(=C(C=C(C1C(C=C(O2)C3=CC=C(C(=C3)O)O)=O)O)[O-])[C@H]4[C@@H](C([C@@H]([C@H](O4)CO)O)=O)O</smiles> is major microspecies at pH 7.3. Its functional parent is orientin .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as C-glycosyl compound .


The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12</smiles> <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12</smiles> is an indolyl carboxylate ester obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the hydroxy group of tropine. It has the role of trypanocidal drug . It has the role of nicotinic acetylcholine receptor agonist . It has the role of serotonergic antagonist . It has the role of immunomodulator . It has the role of antiemetic . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inhibitor . Its functional parent is tropine . Its functional parent is indole-3-carboxylic acid . It is also related to or classified as azabicycloalkane , indolyl carboxylate ester , tertiary amino compound .


The molecule <smiles>[O-]C(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)=O</smiles> <smiles>[O-]C(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)=O</smiles> is A monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside. The major species at pH 7.3. It is also related to or classified as monounsaturated fatty acid anion  .


The molecule <smiles>[H][C@]12CC[C@]3(C)C\C=C(C)\CC\C=C(C)\CC[C@@]3([H])[C@]1(C)CC[C@@H]2C(C)=C</smiles> <smiles>[H][C@]12CC[C@]3(C)C\C=C(C)\CC\C=C(C)\CC[C@@]3([H])[C@]1(C)CC[C@@H]2C(C)=C</smiles> is A tricyclic sesterterpene with formula C25H40 that is obtained from Aspergillus stellatus. 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 , carbotricyclic compound .


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


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 11-hydroxyundecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 11-hydroxyundecanoic acid . It is a conjugate acid of oscr#18(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


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


The molecule <smiles>C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)C(O)=O</smiles> <smiles>C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)C(O)=O</smiles> is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-7,8-dihydro-6H-2-benzopyran-3-carboxylic acid. It has the role of Aspergillus metabolite . It is also related to or classified as polyketide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as dioxo monocarboxylic acid , 2-benzopyran , cyclic ketone , azaphilone , beta-diketone .


The molecule <smiles>CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23</smiles> is a monocarboxylic acid that is 2-hydroxy-2-methylpropanoic acid in which ther tertiary hydroxy group has been converted into the corresponding p-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl ether. It is an aromatic ether and a monocarboxylic acid.


The molecule <smiles>CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O</smiles> <smiles>CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O</smiles> is A semi-synthetic macrolide antibiotic obtained by acetylation of the three free hydroxy groups of oleandomycin. Troleandomycin is only found in individuals that have taken the drug. It has the role of xenobiotic . It has the role of EC 1.14.13.97 (taurochenodeoxycholate 6alpha-hydroxylase) inhibitor . Its functional parent is oleandomycin .  It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  .   It is also related to or classified as polyketide  . It is also related to or classified as macrolide antibiotic , monosaccharide derivative , semisynthetic derivative .


The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC(O)=CC4O)CO</smiles> <smiles>O1C([C@H](O)C(O)C(O)[C@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC(O)=CC4O)CO</smiles> is Genistein 4'-O-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1</smiles> <smiles>CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1</smiles> is A tertiary amine in which the substituents on nitrogen are benzyl, phenyl and 3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of anti-arrhythmia drug . It has the role of calcium channel blocker . It is also related to or classified as tertiary amine  . It is also related to or classified as pyrrolidines .


The molecule <smiles>OP(=O)([O-])OP(=O)(O)[O-]</smiles> is a divalent inorganic anion obtained by removal of both protons from diphosphoric acid. It is a divalent inorganic anion and a diphosphate ion. It is a conjugate base of a diphosphate(1-). It is a conjugate acid of a diphosphate(3-).


The molecule <smiles>[H][C@@]12C[C@H]3OC4N(CCO)C[C@]1(C)CCC[C@@]24[C@]1([H])C[C@@H]2CC[C@]31[C@H](O)C2=C</smiles> <smiles>[H][C@@]12C[C@H]3OC4N(CCO)C[C@]1(C)CCC[C@@]24[C@]1([H])C[C@@H]2CC[C@]31[C@H](O)C2=C</smiles> is ajaconine. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as diterpenoid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as cyclic ether , tertiary amino compound , organic heterohexacyclic compound , olefinic compound .


The molecule <smiles>S(C=1C(O)=C(C(OC2OC(C(O)C(O)C2O)CO)=C(O)C1O)C(=O)/C=C/C3=CC=C(O)C=C3)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O</smiles> <smiles>S(C=1C(O)=C(C(OC2OC(C(O)C(O)C2O)CO)=C(O)C1O)C(=O)/C=C/C3=CC=C(O)C=C3)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O</smiles> is 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2,3,6-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O</smiles> <smiles>OC(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O</smiles> is A long-chain fatty acid that is the 17-O-beta-D-glucoside of (9Z)-17-hydroxyoctadec-9-enoic acid. Its functional parent is (9Z)-17-hydroxyoctadec-9-enoic acid . It is a conjugate acid of (9Z)-17-hydroxyoctadec-9-enoate 17-O-beta-D-glucoside . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monounsaturated fatty acid .


The molecule <smiles>C=1C2(CC2C(C1)C)C(C)C</smiles> <smiles>C=1C2(CC2C(C1)C)C(C)C</smiles> is A thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 1 and 4 by isopropyl and methyl groups, respectively. It has the role of plant metabolite . It is also related to or classified as polycyclic olefin , thujene .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is A straight-chain alkane with 27 carbon atoms. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>[H][C@@]12C[C@H](O)\C(C)=C\[C@@]3([H])OC(=O)C(=C)[C@]3([H])[C@@H](C[C@@]1(C)O2)OC(=O)C(\C)=C\C</smiles> <smiles>[H][C@@]12C[C@H](O)\C(C)=C\[C@@]3([H])OC(=O)C(=C)[C@]3([H])[C@@H](C[C@@]1(C)O2)OC(=O)C(\C)=C\C</smiles> is A sesquiterpene lactone of the heliangolide group isolated from Eupatorium kiirunense and Calea rotundifolia and exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is tiglic acid . It is also related to or classified as epoxide  .  It is also related to or classified as enoate ester  . It is also related to or classified as sesquiterpene lactone .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(O)(C(=O)C3=C(O)C2)CC4=CC=C(O)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(O)(C(=O)C3=C(O)C2)CC4=CC=C(O)C=C4)CO</smiles> is Maesopsin 6-beta-D-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as aurones  .


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


The molecule <smiles>C(CCC\C=C/C=C/C(C/C=C\C/C=C\CCCCC)=O)(=O)O</smiles> <smiles>C(CCC\C=C/C=C/C(C/C=C\C/C=C\CCCCC)=O)(=O)O</smiles> is an oxoicosatetraenoic acid that consists of (5Z,7E,11Z,14Z)-icosatetraenoic acid with the oxo substituent located at position 9. Its functional parent is arachidonic acid . It is a conjugate acid of 9-oxo-ETE(1-) . It is also related to or classified as enone  . It is also related to or classified as oxoicosatetraenoic acid .


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


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-11-hydroxyundec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E)-11-hydroxyundec-2-enoic acid . It is a conjugate acid of oscr#17(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C=C(C(O)=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C=C(C(O)=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> is Stillopsin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[K-]</smiles> <smiles>[K-]</smiles> is kalide. It is also related to or classified as monoatomic monoanion  . It is also related to or classified as elemental potassium .


The molecule <smiles>O(C(=O)CC(CC=O)/C(=C\C)/C=O)CCC1=CC=C(O)C=C1</smiles> <smiles>O(C(=O)CC(CC=O)/C(=C\C)/C=O)CCC1=CC=C(O)C=C1</smiles> is p-HPEA-EDA. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>CC1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)/C=C\\4/C(=C(C(=O)N4)C)C=C)C)C=C)C)CCC(=O)O)/NC1=O)CCC(=O)O</smiles> is a biladiene that is the 5-oxo derivative of delta-bilirubin (more correctly known as 10-oxo-delta-bilirubin; see comment). It is a member of biladienes and a dicarboxylic acid. It is a conjugate acid of a 5-oxo-delta-bilirubin(2-).


The molecule <smiles>O(C(=O)CC\C=C\CCC)C</smiles> <smiles>O(C(=O)CC\C=C\CCC)C</smiles> is Methyl 4Z-octenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>[O-]C(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O</smiles> <smiles>[O-]C(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O</smiles> is A long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid  17-O-beta-D-glucoside. Its functional parent is (9Z)-17-hydroxyoctadec-9-enoate . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as monounsaturated fatty acid anion  .


The molecule <smiles>[H][C@@]12CC[C@H](C)[C@@]3([H])C[C@@]4(C)CC[C@H](C(C)C)[C@]4([H])C[C@]3(O)\C(C)=C1\CC[C@H]2C</smiles> <smiles>[H][C@@]12CC[C@H](C)[C@@]3([H])C[C@@]4(C)CC[C@H](C(C)C)[C@]4([H])C[C@]3(O)\C(C)=C1\CC[C@H]2C</smiles> is A tetracyclic sesterterpenoid obtained by by expressing a small gene cluster consisting of a terpene synthase (Nf SS) and a cytochrome P450 monooxygenase (Nf P450). It is also related to or classified as tertiary allylic alcohol  . It is also related to or classified as sesterterpenoid , carbopolycyclic compound .


The molecule <smiles>C1=C(C=C2C=CC(OC2=C1)=O)C</smiles> <smiles>C1=C(C=C2C=CC(OC2=C1)=O)C</smiles> is A member of the class of coumarins that is coumarin in which the hydrogen at position 6 is replaced by a methyl group. It has the role of fragrance . It has the role of allergen . It is also related to or classified as coumarins .


The molecule <smiles>OC(Cc1c[nH]c2cc(O)ccc12)C([O-])=O</smiles> <smiles>OC(Cc1c[nH]c2cc(O)ccc12)C([O-])=O</smiles> is the hydroxy monocarboxylic acid anion that is the conjugate base of 3-(6-hydroxyindol-3-yl)lactic acid. Its functional parent is lactate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 10-hydroxydecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 10-hydroxycapric acid . It is a conjugate acid of oscr#16(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C(CCC\C=C/C=C/C(C/C=C\C/C=C\CCCCC)=O)(=O)[O-]</smiles> <smiles>C(CCC\C=C/C=C/C(C/C=C\C/C=C\CCCCC)=O)(=O)[O-]</smiles> is an oxo-ETE anion that is the conjugate base of 9-oxo-ETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxo-ETE anion .


The molecule <smiles>[C@@]12([C@@H](CC[C@@]([C@@]1([C@H](CC2)C=C(C)C)[H])(O)C)O)C</smiles> <smiles>[C@@]12([C@@H](CC[C@@]([C@@]1([C@H](CC2)C=C(C)C)[H])(O)C)O)C</smiles> is A sesquiterpenoid that is perhydroindane which is substituted by a (2-methylprop-1-en-1-yl) group at position 1, methyl groups at positions 3a and 7, and hydroxy groups at positions 4 and 7 (the 1R,3aR,4R,7S,7aR stereoisomer). It has the role of plant metabolite . It is also related to or classified as diol  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as sesquiterpenoid , carbobicyclic compound , olefinic compound .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC)C=C([C@H]3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)C=C2)CO)[C@@H]5OCC(O)([C@@H]5O)CO</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC)C=C([C@H]3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)C=C2)CO)[C@@H]5OCC(O)([C@@H]5O)CO</smiles> is (2S)-5,4'-Dihydroxy-7,3'-dimethoxyflavanone 4'-apiosyl-(1->2)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[As](O)(O)=O</smiles> <smiles>C[As](O)(O)=O</smiles> is methylarsonic acid. It is a conjugate acid of methylarsonate(1-) . It is also related to or classified as organoarsonic acid , arsonic acids , one-carbon compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O[C@@H]2[C@H](OC([C@@H]([C@H]2OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)NC(=O)C)O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)CO)CO)O)O</smiles> is an amino tetrasaccharide consisting of a D-GalNAc-(1->3)-[D-GalNAc-(1->4)]-D-GalNAc moiety attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage. It has a role as a carbohydrate allergen.


The molecule <smiles>OC(C(=CC1=CC(=C(O)C(=C1)O)OC)[H])=O</smiles> <smiles>OC(C(=CC1=CC(=C(O)C(=C1)O)OC)[H])=O</smiles> is ferulic acid in which the ring hydrogen at position 5 is substituted by a hydroxy group. It is a conjugate acid of 5-hydroxyferulate . It is also related to or classified as hydroxycinnamic acid , methoxycinnamic acid .


The molecule <smiles>C1C[C@H]([C@]2([C@]3([C@H]1C)CC[C@@]([C@]23[H])(O)C)[H])C(C)C</smiles> <smiles>C1C[C@H]([C@]2([C@]3([C@H]1C)CC[C@@]([C@]23[H])(O)C)[H])C(C)C</smiles> is A sesquiterpenoid consisting of octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3S,3aR,3bR,4S,7S,7aR diastereomer).  It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesquiterpenoid , carbotricyclic compound .


The molecule <smiles>Oc1ccc(cc1O)-c1[o+]c2cc(O)c(O)c(O)c2cc1O</smiles> <smiles>Oc1ccc(cc1O)-c1[o+]c2cc(O)c(O)c(O)c2cc1O</smiles> is an anthocyanidin cation that is cyanidin substituted by a hydroxy group at position 6. Its functional parent is cyanidin cation . It is also related to or classified as 5-hydroxyanthocyanidin  .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C(O)=O</smiles> is an acyl-CoA having citramalyl as the S-acyl group. Its functional parent is coenzyme A . It is a conjugate acid of citramalyl-CoA(5-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  .


The molecule <smiles>CCCCC\C=C/C\C=C/CC(O)\C=C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/CC(O)\C=C\C=C/CCCC(O)=O</smiles> is an HETE that is (5Z,7E,11Z,14Z)-icosa-5,7,11,14-tetraenoic acid in which the hydroxy group is located at position 9. It has the role of metabolite . It is a conjugate acid of 9-HETE(1-) . It is also related to or classified as HETE .


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])[As](=O)(O)O</smiles> is an organoarsonic acid where the organyl group is 4-nitrophenyl. It has a role as an antiprotozoal drug and an agrochemical. It is a C-nitro compound and an organoarsonic acid. It derives from a phenylarsonic acid.


The molecule <smiles>[H]C(=Cc1cc(OC)c(OC)c(OC)c1)C(O)=O</smiles> <smiles>[H]C(=Cc1cc(OC)c(OC)c(OC)c1)C(O)=O</smiles> is A methoxycinnamic acid with three methoxy substituents at the 3-, 4- and 5-positions. It has the role of allergen . It is a conjugate acid of 3,4,5-trimethoxycinnamate . It is also related to or classified as methoxycinnamic acid .


The molecule <smiles>OC1C=2C=3C(C(=O)C1O)=CC=CC3C=CC2C4=CC=C(O)C=C4</smiles> <smiles>OC1C=2C=3C(C(=O)C1O)=CC=CC3C=CC2C4=CC=C(O)C=C4</smiles> is 2,3-Dihydro-2,3-dihydroxy-4-(4-hydroxyphenyl)-1H-phenalen-1-one. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>CC1=CC2=C(C=C1NC)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is a benzopteridine that is riboflavin in which the methyl group at position 8 has been replaced by a methylamino group. It is an aromatic amine, a benzopteridine, a tetrol and a secondary amino compound. It derives from a riboflavin. It is a conjugate acid of an 8-demethyl-8-(methylamino)riboflavin(1-).


The molecule <smiles>[H][C@]1(O[C@]1([H])C(=O)CC\C=C\C\C=C\C)C(N)=O</smiles> <smiles>[H][C@]1(O[C@]1([H])C(=O)CC\C=C\C\C=C\C)C(N)=O</smiles> is an epoxydodecadienamide isolated from several species, including Acremonium, Acrocylindrum and Helicoceras. It inhibits the biosynthesis of several lipids by interfering with enzyme function. It has the role of antimicrobial agent . It has the role of antimetabolite . It has the role of antiinfective agent . It has the role of antilipemic drug . It has the role of antifungal agent . It has the role of fatty acid synthesis inhibitor . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as epoxide  .


The molecule <smiles>[O-]C(C(=CC1=CC(=C(O)C(=C1)O)OC)[H])=O</smiles> <smiles>[O-]C(C(=CC1=CC(=C(O)C(=C1)O)OC)[H])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 5-hydroxyferulic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C\C1=C/CC\C(C)=C/C[C@@H](CC1)C(C)(C)O</smiles> <smiles>C\C1=C/CC\C(C)=C/C[C@@H](CC1)C(C)(C)O</smiles> is A germacrane sesquiterpenoid that is germacra-1(10),4-diene carrying an additional hydroxy substituent at position 11. It is also related to or classified as tertiary alcohol  . It is also related to or classified as germacrane sesquiterpenoid .


The molecule <smiles>[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12</smiles> <smiles>[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12</smiles> is the tetracation of JOJO-1 dye. It has the role of fluorochrome . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(O)=C(C=CC2O)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C(O)=C(C=CC2O)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> is Okanin 3'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OCCCCC(=O)C(O)=O</smiles> <smiles>OCCCCC(=O)C(O)=O</smiles> is A hexanoic acid compound having an oxo substituent at the 2-position and a hydroxy substituent at the 6-position. Its functional parent is hexanoic acid . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as 6-hydroxy monocarboxylic acid .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-10-hydroxydec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (E)-10-hydroxydec-2-enoic acid . It is a conjugate acid of oscr#15(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


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


The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1</smiles> <smiles>Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1</smiles> is gliclazide. It has the role of hypoglycemic agent . It has the role of radical scavenger . It has the role of insulin secretagogue . It is also related to or classified as N-sulfonylurea  .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(=O)C(OC3C=C(O)C2)(O)CC4=CC=C(O)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(=O)C(OC3C=C(O)C2)(O)CC4=CC=C(O)C=C4)CO</smiles> is Hovetrichoside C. It is also related to or classified as glycoside  . It is also related to or classified as aurones  .


The molecule <smiles>[H][C@@]12CCC(=C)[C@]1(C)[C@@]1([H])C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C2</smiles> <smiles>[H][C@@]12CCC(=C)[C@]1(C)[C@@]1([H])C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C2</smiles> is A sesterterpene produced in the bacterium Streptomyces subrutilus. It has the role of bacterial metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as carbopentacyclic compound , polycyclic olefin .


The molecule <smiles>Br[Ag--](Br)Br</smiles> <smiles>Br[Ag--](Br)Br</smiles> is tribromoargentate(2-). It is also related to or classified as silver coordination entity , perbromometallate anion .


The molecule <smiles>C1[C@@H]2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O</smiles> is a macromolecule consisting of (6R)-5,10-methylenetetrahydrofolic acid with an arbitrary number of glutamic acid residues attached as a polypeptide to the single existent one. It derives from a (6R)-5,10-methylenetetrahydrofolic acid.


The molecule <smiles>S(C[C@@H](C(=O)O)N)C[C@H](C(O)=O)N</smiles> <smiles>S(C[C@@H](C(=O)O)N)C[C@H](C(O)=O)N</smiles> is the meso-isomer of lanthionine. It is a key constituent of bacterial peptidoglycan type A51 and A3delta. It is also related to or classified as lanthionine  . It is also related to or classified as L-cysteine derivative , D-cysteine derivative .


The molecule <smiles>C12=C(OC(=C(C1=O)O)C3=CC(=C(C=C3)O)OC)C=C(C=C2O)[O-]</smiles> <smiles>C12=C(OC(=C(C1=O)O)C3=CC(=C(C=C3)O)OC)C=C(C=C2O)[O-]</smiles> is A flavonoid oxoanion that is the conjugate base of isorhamnetin, arising from the deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(C)(C)O</smiles> <smiles>C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(C)(C)O</smiles> is A germacrane sesquiterpenoid that is germacra-1(10),4-diene carrying an additional hydroxy substituent at position 11. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as germacrane sesquiterpenoid .


The molecule <smiles>O=C(CCCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> <smiles>O=C(CCCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> is [8]-Paradol. It is also related to or classified as ketone  .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 8-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 8-hydroxyoctanoic acid . It is a conjugate acid of oscr#14(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>O[C@@]1([C@@]2([C@]([C@@H](CC1)C(C)C)(C=C(CC2)C)[H])[H])C</smiles> <smiles>O[C@@]1([C@@]2([C@]([C@@H](CC1)C(C)C)(C=C(CC2)C)[H])[H])C</smiles> is A cadinane sesquiterpenoid that consists of 4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1S,4S,4aR,8aS)-configuration. It has the role of fungicide . It has the role of volatile oil component . It has the role of marine metabolite . It has the role of plant metabolite . It has the role of bacterial metabolite .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as octahydronaphthalenes , cadinane sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A brassinosteroid that is ergostan-6-one bearing three additional hydroxy substituents at positions 3alpha, 22R and 23R. It has the role of plant metabolite . It is also related to or classified as C28-steroid  . It is also related to or classified as brassinosteroid , 3alpha-sterol , 22-hydroxy steroid , 23-hydroxy steroid , 6-oxo steroid .


The molecule <smiles>C1(=C(C(=CC2=C1OC(C=C2C)=O)F)OP([O-])([O-])=O)F</smiles> <smiles>C1(=C(C(=CC2=C1OC(C=C2C)=O)F)OP([O-])([O-])=O)F</smiles> is major microspecies at pH 7.3. Its functional parent is coumarin . It is also related to or classified as coumarins .


The molecule <smiles>C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O</smiles> <smiles>C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O</smiles> is A sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by a hydroxy group at position 4, methyl groups at positions 4a and 8 and a methylidene group at position 3 (the 3aS,4S,4aR,7aR,8R,9aR stereoisomer). It has the role of metabolite . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone , cyclic ketone .


The molecule <smiles>C(C(=O)O)NC(=O)C(=O)O</smiles> is an amino dicarboxylic acid that is iminodiacetic acid with an oxo substituent. It is used as an inhibitor of alpha-ketoglutarate dependent (EC 1.14.11.*) enzymes. It has a role as an EC 1.14.11.* (oxidoreductase acting on paired donors, 2-oxoglutarate as one donor, incorporating 1 atom each of oxygen into both donors) inhibitor. It is an amino dicarboxylic acid and a N-acylglycine.


The molecule <smiles>CS(O)(=O)=O</smiles> <smiles>CS(O)(=O)=O</smiles> is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is methyl. It has the role of Escherichia coli metabolite . It is a conjugate acid of methanesulfonate . It is also related to or classified as alkanesulfonic acid , one-carbon compound .


The molecule <smiles>CCCCCC(C)=O</smiles> <smiles>CCCCCC(C)=O</smiles> is A dialkyl ketone with methyl and pentyl as the alkyl groups. It has the role of pheromone . It has the role of mouse metabolite . It is also related to or classified as dialkyl ketone  . It is also related to or classified as methyl ketone .


The molecule <smiles>[O-]c1c(Br)c2Oc3c(Br)c([O-])c(cc3C3(OC(=O)c4ccccc34)c2cc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>[O-]c1c(Br)c2Oc3c(Br)c([O-])c(cc3C3(OC(=O)c4ccccc34)c2cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A phenolate anion which is a dianion obtained by the deprotonation of both the phenolic OH groups of eosin b diphenol. It is also related to or classified as phenolate anion .


The molecule <smiles>O1C(C(OC)C(=O)C=2C1=CC(O)=CC2O)C3=CC=C(O)C=C3</smiles> <smiles>O1C(C(OC)C(=O)C=2C1=CC(O)=CC2O)C3=CC=C(O)C=C3</smiles> is 4',5,7-Trihydroxy-3-methoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCC(=O)N[C@@H](CCCCN)C(=O)NCCC(=O)O</smiles> is a tripeptide comprising in sequence glycyl, lysyl and beta-alanyl residues, to the nitrogen of the glycyl residue of which is linked a 2,4-dinitrophenyl moiety. It has a role as a peptide probe.


The molecule <smiles>O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)C(C(C)=C)C#N</smiles> <smiles>O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)C(C(C)=C)C#N</smiles> is type iv cyanolipid 20:1(11z) ester. It is also related to or classified as organic molecular entity .


The molecule <smiles>[H]C(=O)OC\C=C(/C)CCC=C(C)C</smiles> <smiles>[H]C(=O)OC\C=C(/C)CCC=C(C)C</smiles> is the formate ester of geraniol. It has the role of alarm pheromone . It has the role of plant metabolite . Its functional parent is geraniol . It is also related to or classified as formate ester .


The molecule <smiles>O[C@@]1([C@]2([C@]([C@@H](CC1)C(C)C)(C=C(CC2)C)[H])[H])C</smiles> <smiles>O[C@@]1([C@]2([C@]([C@@H](CC1)C(C)C)(C=C(CC2)C)[H])[H])C</smiles> is A cadinane sesquiterpenoid that is cadin-4-ene carrying a hydroxy substituent at position 10. It has the role of volatile oil component . It has the role of plant metabolite .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as octahydronaphthalenes , cadinane sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>O1CC=2C(=C(O)C(=C(O)C2C)C/C=C(/CCC(O)=O)\C)C1=O</smiles> <smiles>O1CC=2C(=C(O)C(=C(O)C2C)C/C=C(/CCC(O)=O)\C)C1=O</smiles> is 6-O-Desmethyl-mycophenolic acid. It is a conjugate acid of 6-O-desmethylmycophenolate . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>C[C@@H](C1=CC2=C(O1)C(=O)C3=C(C2=O)C(=CC=C3)O)O</smiles> is a naphthofuran that is naphtho[2,3-b]furan-4,9-dione substituted by a hydroxy group at position 5 and a 1-hydroxyethyl group at position 2 (the S stereoisomer). Isolated from Tabebuia impetiginosa and Tabebuia avellanedae, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a naphthofuran, a member of phenols, a secondary alcohol and a member of p-quinones.


The molecule <smiles>C1(=C(C(=CC2=C1OC(C=C2C)=O)F)OP(O)(O)=O)F</smiles> <smiles>C1(=C(C(=CC2=C1OC(C=C2C)=O)F)OP(O)(O)=O)F</smiles> is 6,8-difluoro-4-methylumbelliferyl phosphate. Its functional parent is coumarin . It is a conjugate acid of 6,8-difluoro-4-methylumbelliferyl phosphate (2-) . It is also related to or classified as coumarins .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C</smiles> is cathasterone. It is also related to or classified as (22S)-22-hydroxy C28-steroid  .  It is also related to or classified as 3beta-hydroxy steroid  .  It is also related to or classified as C28-steroid  . It is also related to or classified as phytosteroid , 6-oxo steroid , 22-hydroxy steroid .


The molecule <smiles>C(C=O)S(=O)O</smiles> is an organosulfinic acid that is methanesulfinic acid in which one of the methyl hydrogens has been replaced by a formyl group. It is an organosulfinic acid and an alpha-CH2-containing aldehyde. It is a conjugate acid of a 2-sulfinoacetaldehyde(1-).


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is (6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>CC(O)(CC(O)=O)C(O)=O</smiles> <smiles>CC(O)(CC(O)=O)C(O)=O</smiles> is A 2-hydroxydicarboxylic acid that is malic acid (hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a methyl group. It has the role of plant metabolite . It has the role of human metabolite . It has the role of algal metabolite . Its functional parent is succinic acid . It is a conjugate acid of citramalate(2-) . It is also related to or classified as dicarboxylic fatty acid , 2-hydroxydicarboxylic acid , 3-hydroxy carboxylic acid .


The molecule <smiles>O1C23C(OC(=O)C12)(C4(O)C(O)(CC56OC5CCC7(C6=C4C(OC7C=8C=COC8)=O)C)C(=O)C3(C)C)C</smiles> <smiles>O1C23C(OC(=O)C12)(C4(O)C(O)(CC56OC5CCC7(C6=C4C(OC7C=8C=COC8)=O)C)C(=O)C3(C)C)C</smiles> is Dukunolide B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>Oc1cc(O)c(c(O)c1)[N+]([O-])=O</smiles> <smiles>Oc1cc(O)c(c(O)c1)[N+]([O-])=O</smiles> is 2-nitrobenzene-1,3,5-triol. Its functional parent is nitrobenzene . It is also related to or classified as benzenetriol .


The molecule <smiles>N[C@@H](C[C@@H](O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](C[C@@H](O)C(O)=O)C(O)=O</smiles> is erythro-4-hydroxy-L-glutamic acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is L-glutamic acid . It is a conjugate acid of erythro-4-hydroxy-L-glutamate(1-) . It is also related to or classified as 4-hydroxy-L-glutamic acid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.


The molecule <smiles>[O-]C(=O)CCC(N(O)CCCCC[NH3+])=O</smiles> <smiles>[O-]C(=O)CCC(N(O)CCCCC[NH3+])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as zwitterion  . It is also related to or classified as monocarboxylic acid anion  .


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(OC)=C(O)C(OC)=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(OC)=C(O)C(OC)=C4)COC(=O)C</smiles> is Syringetin 3-(6''-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O(C(=O)CCCCCCCCCCCCCC/C=C/C)C</smiles> <smiles>O(C(=O)CCCCCCCCCCCCCC/C=C/C)C</smiles> is A fatty acid methyl ester obtained by formal condensation of the carboxy group of (16E)-octadec-16-enoic acid with methanol. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C1C[C@@H]([C@@]2([C@@]3([C@H]1C)CC[C@@]([C@@]23[H])(O)C)[H])C(C)C</smiles> <smiles>C1C[C@@H]([C@@]2([C@@]3([C@H]1C)CC[C@@]([C@@]23[H])(O)C)[H])C(C)C</smiles> is A sesquiterpenoid consisting of octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3S,3aS,3bS,4R,7S,7aS diastereomer).  It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesquiterpenoid , carbotricyclic compound .


The molecule <smiles>CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc12</smiles> <smiles>CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc12</smiles> is fludiazepam. It has the role of anxiolytic drug . Its functional parent is diazepam . Its functional parent is monofluorobenzene .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as 1,4-benzodiazepinone .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glucotriose consisting of two alpha-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->4) and (1->6) glycosidic bonds. It is also related to or classified as glucotriose .


The molecule <smiles>[H]C(=C([H])C([O-])=O)C([O-])=O</smiles> <smiles>[H]C(=C([H])C([O-])=O)C([O-])=O</smiles> is butenedioate. It is also related to or classified as C4-dicarboxylate  . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C=1C(=CC=CC1)CC=2N(C=C(C(C2)=O)C(=O)N)[C@@H](CC=3C=CC=CC3)C=4OC(C=C(C4)OC)=O</smiles> <smiles>C=1C(=CC=CC1)CC=2N(C=C(C(C2)=O)C(=O)N)[C@@H](CC=3C=CC=CC3)C=4OC(C=C(C4)OC)=O</smiles> is A pyridine alkaloid with formula C27H24N2O5 that is isolated from Aspergillus niger and displays neuroprotective protperties. It has the role of neuroprotective agent . It has the role of Aspergillus metabolite .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as 4-pyridones , pyridine alkaloid , aromatic ether , 2-pyranones .


The molecule <smiles>C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O</smiles> is a hydroxyisoflavone that is 6,7-methylenedioxyisoflavone substituted by hydroxy groups at positions 5 and 4'. It has a role as an immunomodulator, an antineoplastic agent and a metabolite. It is a hydroxyisoflavone, an oxacycle and an organic heterotricyclic compound.


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC=4OC(C=CC34)(C)C)C5=CC=C(O)C=C5)C</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC=4OC(C=CC34)(C)C)C5=CC=C(O)C=C5)C</smiles> is Ikarisoside E. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC1C=2C=3C(C(=O)C1O)=C(C=CC3C=CC2)C4=CC=C(O)C=C4</smiles> <smiles>OC1C=2C=3C(C(=O)C1O)=C(C=CC3C=CC2)C4=CC=C(O)C=C4</smiles> is Musanolone C. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>CC(=C)C([O-])=O</smiles> <smiles>CC(=C)C([O-])=O</smiles> is A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of methacrylic acid. Its functional parent is acrylate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H](CC(=O)O[C@H](C)CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid It derives from a butyrate. It is a conjugate base of a (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid.


The molecule <smiles>OC1CC2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C</smiles> <smiles>OC1CC2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C</smiles> is cholestan-3-ol. It is also related to or classified as phytosterols , cholestanoid , 3-hydroxy steroid .


The molecule <smiles>C1CC=C([C@]2([C@]1(CC[C@@H](C2)C(C)(C)O)C)[H])C</smiles> <smiles>C1CC=C([C@]2([C@]1(CC[C@@H](C2)C(C)(C)O)C)[H])C</smiles> is A eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-3 and C-4. It has the role of volatile oil component . It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as octahydronaphthalenes , eudesmane sesquiterpenoid .


The molecule <smiles>CC(=O)NCCCCC(=O)C(O)=O</smiles> <smiles>CC(=O)NCCCCC(=O)C(O)=O</smiles> is A member of the class of  acetamides that is the acetyl derivative of 6-amino-2-oxohexanoic acid. It has the role of metabolite . Its functional parent is 6-amino-2-oxohexanoic acid . It is a conjugate acid of 6-acetamido-2-oxohexanoate .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as acetamides .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 6-hydroxyhexanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 6-hydroxyhexanoic acid . It is a conjugate acid of oscr#12(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C(C=1NC=C(C(C1)=O)C(N)=O)C=2C=CC=CC2</smiles> <smiles>C(C=1NC=C(C(C1)=O)C(N)=O)C=2C=CC=CC2</smiles> is A member of the class of 4-pyridones that is 4-pyridone in which the hydrogens at positions 3 and 6 have been replaced by aminocarbonyl and benzyl groups, respectively. It has been isolated from the Cynodon dactylon-associated endophytic fungus Cladosporium herbarum IFB-E002 and from a sponge-derived Aspergillus niger. It has the role of Aspergillus metabolite .  It is also related to or classified as alkaloid  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as 4-pyridones .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O</smiles> is a quercetin trissulfate having the three sulfo groups placed at the 3-, 3'- and 7-positions. It is a dihydroxyflavone and a quercetin trissulfate. It is a conjugate acid of a quercetin 3,3',7-trissulfate(3-).


The molecule <smiles>[H]SSSSS[H]</smiles> <smiles>[H]SSSSS[H]</smiles> is pentasulfane. It is a conjugate acid of pentasulfanide . It is also related to or classified as sulfur hydride .


The molecule <smiles>C(NC(=O)N)O</smiles> is a member of the class of ureas that is urea in which one of the amino hydrogens is replaced by a hydroxymethyl group.


The molecule <smiles>[H]O[Mn](=O)(=O)=O</smiles> <smiles>[H]O[Mn](=O)(=O)=O</smiles> is permanganic acid. It is a conjugate acid of permanganate . It is also related to or classified as manganese oxoacid .


The molecule <smiles>Cn1c2nc(Nc3cccc(CN)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O</smiles> <smiles>Cn1c2nc(Nc3cccc(CN)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O</smiles> is an analogue of PD173955 where the methylmercapto group is replaced by aminomethyl. Its functional parent is PD173955 . It is also related to or classified as dichlorobenzene  . It is also related to or classified as pyridopyrimidine  .


The molecule <smiles>C\C1=C/CC2(C)CCC(C)(C)C=C2CC\C(C)=C\CC1</smiles> <smiles>C\C1=C/CC2(C)CCC(C)(C)C=C2CC\C(C)=C\CC1</smiles> is A bicyclic diterpene consisting of 2,3,5,6,9,10,13,13a-octahydro-1H-benzo[11]annulene carrying five methyl substituents at positions 3, 3, 7, 11 and 13a. It has the role of plant metabolite . It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .


The molecule <smiles>CCCC(=O)CCCCCO</smiles> <smiles>CCCC(=O)CCCCCO</smiles> is an aliphatic alcohol that is nonan-1-ol carrying an oxo group at position 6. It has the role of pheromone . It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as dialkyl ketone  . It is also related to or classified as aliphatic alcohol  .


The molecule <smiles>[C@@]12([C@@H](CC[C@@]([C@@]1([C@H](CC2)CC(O)(C)C)[H])(O)C)O)C</smiles> <smiles>[C@@]12([C@@H](CC[C@@]([C@@]1([C@H](CC2)CC(O)(C)C)[H])(O)C)O)C</smiles> is A sesqiterpenoid that is octahydro-1H-indene which is substituted by a 2-hydroxy-2-methylpropyl group at position 1, methyl groups at positions 3a and 7, and hydroxy groups at positions 4 and 7 (the 1R,3aR,4R,7S,7aR stereoisomer). It has been isolated from various Homalomena species. It has the role of plant metabolite . Its functional parent is oppsit-4(15)-ene-1beta,11-diol .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as sesquiterpenoid , triol , carbobicyclic compound .


The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 ( the 1R,2R,3R,4R,5S,6R-isomer). It is also related to or classified as methyl myo-inositols .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 9-hydroxynonanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 9-hydroxynonanoic acid . It is a conjugate acid of oscr#10(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C(=C\C=C\C(CCCCCCCC(O)=O)=O)\CCCCC</smiles> <smiles>C(=C\C=C\C(CCCCCCCC(O)=O)=O)\CCCCC</smiles> is an oxooctadecadienoic acid that consists of (10E,12Z)-octadecadienoic acid with the oxo substituent located at position 9. It has the role of metabolite . Its functional parent is 9-HODE . It is a conjugate acid of 9-oxo-ODE(1-) . It is also related to or classified as enone  . It is also related to or classified as oxooctadecadienoic acid .


The molecule <smiles>C\C(=C/C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>C\C(=C/C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of mesaconic acid. It has the role of human metabolite . Its functional parent is mesaconic acid . It is a conjugate acid of mesaconyl-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA  .


The molecule <smiles>CN1C(CCCNC(N)=N)=CN2C=CC=C2C1=O</smiles> <smiles>CN1C(CCCNC(N)=N)=CN2C=CC=C2C1=O</smiles> is A pyrrolopyrazine that is pyrrolo[1,2-a]pyrazin-1(2H)-one substituted by methyl and 3-carbamimidamidopropyl groups at positions 2 and 3, respectively. It is isolated from perennial ryegrass infected with the endophytic fungus Acremonium lolia and exhibits antifeedant activity. It has the role of antifeedant . It has the role of fungal metabolite . It is also related to or classified as alkaloid  . It is also related to or classified as guanidines , pyrrolopyrazine .


The molecule <smiles>CCOc1cccc(c1)C([O-])=O</smiles> <smiles>CCOc1cccc(c1)C([O-])=O</smiles> is 3-ethoxybenzoate. Its functional parent is benzoate . It is also related to or classified as ethoxybenzoate  .


The molecule <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=C(OC)C(=C3)O[C@@H]4OC(C(OC)[C@H]([C@@H]4O)O)CO</smiles> <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=C(OC)C(=C3)O[C@@H]4OC(C(OC)[C@H]([C@@H]4O)O)CO</smiles> is 7,4′-dihydroxy-6-methoxyisoflavone-7-O-(4′′-O-methyl)-beta-D-glucopyranoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C</smiles> is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2 and 3 by methyl and o-tolyl groups respectively. A depressant that increases the activity of the GABA receptors in the brain and nervous system, it is used as a sedative and hypnotic medication. It became popular as a recreational drug and club drug in the late 1960s and 1970s. It has a role as a GABA agonist and a sedative.


The molecule <smiles>CC(C)C1CCC(C)CC1=O</smiles> <smiles>CC(C)C1CCC(C)CC1=O</smiles> is A p-menthane monoterpenoid that is p-menthane substituted by an oxo group at position 3. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as p-menthane monoterpenoid .


The molecule <smiles>O1C(CC(C2=C1C(C(C)(C)C=C)=C3OC(=O)C=CC3=C2O)C=4C=5NC6=C(C(=O)C5C(O)=CC4OC)C=CC(OC)=C6OC)(C)C</smiles> <smiles>O1C(CC(C2=C1C(C(C)(C)C=C)=C3OC(=O)C=CC3=C2O)C=4C=5NC6=C(C(=O)C5C(O)=CC4OC)C=CC(OC)=C6OC)(C)C</smiles> is 1-Hydroxy-4-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-4-yl]-3,5,6-trimethoxy-9,10-dihydroacridin-9-one. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>O(C(=O)CCCCCC=CCCCCCCCC)C</smiles> <smiles>O(C(=O)CCCCCC=CCCCCCCCC)C</smiles> is 7-Hexadecenoic acid, methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>O=C1NCC(=O)NC1C</smiles> <smiles>O=C1NCC(=O)NC1C</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine substituted by oxo groups at positions 2 and 5, and by a methyl group at position 3. It has the role of Penicillium metabolite . It is also related to or classified as 2,5-diketopiperazines  .