The molecule <smiles>CCCCC\C=C/CCC\C=C\CC\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/CCC\C=C\CC\C=C/CCCC(O)=O</smiles> is an icosatrienoic acid having a (5Z,9E,14Z) double bond configuration. It is also related to or classified as fatty acid 20:3  .


The molecule <smiles>[H]C(=O)Nc1ccccc1C(=O)CC(N)C(O)=O</smiles> <smiles>[H]C(=O)Nc1ccccc1C(=O)CC(N)C(O)=O</smiles> is N-formylkynurenine. Its functional parent is kynurenine . It is also related to or classified as non-proteinogenic amino acid derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>O=C(NCCCN=[N+]=[N-])CCCC(O)=O</smiles> <smiles>O=C(NCCCN=[N+]=[N-])CCCC(O)=O</smiles> is an oxo monocarboxylic acid in which pentanoic acid is substituted at C-5 with an oxo group and a 3-azidopropylamino group. It is also related to or classified as secondary carboxamide  . It is also related to or classified as azide  . It is also related to or classified as oxo monocarboxylic acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O)CO)O)O</smiles> is a branched amino tetrasaccharide comprised of a trisaccharide chain of N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4), to the galactose residue of which is also linked (1->4) an N-acetyl-beta-L-galactosamine residue. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([C@@H]1O)([C@H]1C[C@]4([H])C(C)(C)CC[C@H](O)[C@@]34[C@@H](OC)O1)C(=O)C2=C</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([C@@H]1O)([C@H]1C[C@]4([H])C(C)(C)CC[C@H](O)[C@@]34[C@@H](OC)O1)C(=O)C2=C</smiles> is kamebacetal A. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>CC(C)=CC[C@]12OC(C)(C)[C@H]3C[C@H](C=C4C(=O)c5c(O)cc(O)cc5O[C@]134)C2=O</smiles> <smiles>CC(C)=CC[C@]12OC(C)(C)[C@H]3C[C@H](C=C4C(=O)c5c(O)cc(O)cc5O[C@]134)C2=O</smiles> is A polycyclic cage xanthone isolated from the stems of Cratoxylum cochinchinense and has been shown to exhibit cytotoxic activity against human colon cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as polycyclic cage , cyclic ether , organic heteropentacyclic compound , cyclic ketone .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC=C(C3=O)C4=CC=C(O)C=C4)=C2)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC=C(C3=O)C4=CC=C(O)C=C4)=C2)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Tectorigenin 7-O-gentiobioside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


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


The molecule <smiles>C[C@H](C/C=C/C(C)(C)OC)C1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a 3beta-hydroxy steroid that is (3beta,5alpha)-4,4,14-trimethylandrost-8-en-3-ol which is substituted by a (3E,6S)-2-methoxy-2-methylhept-3-en-6-yl group at position 17. It has a role as an antifungal agent and a fungal metabolite. It is a tetracyclic triterpenoid, a 3beta-hydroxy steroid and an ether. It derives from a hydride of a lanostane.


The molecule <smiles>C1OCOCO1</smiles> is a saturated organic heteromonocyclic parent that is cyclohexane in which the carbon atoms at positions 1, 3 and 5 are replaced by oxygen atoms. It is a trioxane and a saturated organic heteromonocyclic parent.


The molecule <smiles>CN(C)CCCNC(=O)C[C@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> <smiles>CN(C)CCCNC(=O)C[C@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> is N-[(2R,3S,6S)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a beta-D-glucoside that is beta-D-glucopyranose in which the hydroxy group at position 1R is substituted by a benzyloxy group. It has a role as a plant metabolite. It is a beta-D-glucoside and a member of benzenes.


The molecule <smiles>ClC(Cl)C(Cl)Cl</smiles> <smiles>ClC(Cl)C(Cl)Cl</smiles> is A member of the class of  chloroethanes that is ethane substituted by chloro groups at positions 1, 1, 2 and 2. It is also related to or classified as chloroethanes .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N</smiles> is a ketone that is alanine in which one of the methyl hydrogens is substituted by a 2-aminobenzoyl group. It has a role as a human metabolite. It is a substituted aniline, an aromatic ketone and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a kynureninate.


The molecule <smiles>[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22[C@@H](CC[C@](C)(COC(C)=O)[C@@]2([H])[C@@H]1OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22[C@@H](CC[C@](C)(COC(C)=O)[C@@]2([H])[C@@H]1OC(C)=O)OC(C)=O</smiles> is maoecrystal R. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>COc1ccc(cc1)-c1cc(OC)c2c(oc3cc(O)c(O)cc23)c1OC</smiles> <smiles>COc1ccc(cc1)-c1cc(OC)c2c(oc3cc(O)c(O)cc23)c1OC</smiles> is A member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by methoxy groups at positions 6 and 9, hydroxy groups at positions 2 and 3 and a 4-methoxyphenyl group at position 7. It has been isolated from Aspergillus taichungensis. It has the role of Aspergillus metabolite . It is also related to or classified as catechols  . It is also related to or classified as aromatic ether , dibenzofurans .


The molecule <smiles>C1=CC2=C(C=C1Br)NC=C2CC(=O)N[C@@H](CC3=CN=CN3)C(=O)O</smiles> is a N-acylamino acid that is L-histidine acylated at the nitrogen atom of the amino group by a (6-bromo-1H-indol-3-yl)acetyl residue. Isolated from the venom of the sea anemone Bunodosoma cangicum, it exhibits analgesic activity. It has a role as an analgesic and a marine metabolite. It is a member of indoles, an organobromine compound, a monocarboxylic acid amide and a L-histidine derivative.


The molecule <smiles>CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12</smiles> <smiles>CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12</smiles> is rizatriptan. It has the role of anti-inflammatory drug . It has the role of serotonergic agonist . It has the role of vasoconstrictor agent . Its functional parent is N,N-dimethyltryptamine . It is also related to or classified as tryptamines .


The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NC2CC2)NC3=CC(=O)N(C4=C3C=NN4C5=C(C=C(C=C5)F)F)C</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydropyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzoic acid with the amino group of cyclopropylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, an organofluorine compound, a pyrazolopyridine, an aromatic amine, a secondary amino compound and a member of cyclopropanes.


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@]1(C=2C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=CC2OC)[H])CO)[C@@H]5O[C@@H]([C@@H](O)C(O)C5O)COC(=O)/C=C/C6=CC(OC)=C(O)C(OC)=C6</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@]1(C=2C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=CC2OC)[H])CO)[C@@H]5O[C@@H]([C@@H](O)C(O)C5O)COC(=O)/C=C/C6=CC(OC)=C(O)C(OC)=C6</smiles> is Spinosin 6'''-(E)-sinapoyl ester. It is also related to or classified as C-glycosyl compound , flavonoids .


The molecule <smiles>[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCO</smiles> <smiles>[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCO</smiles> is 5alpha-cholane-3alpha,7alpha,12alpha,24-tetrol. It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 12alpha-hydroxy steroid , 24-hydroxy steroid .


The molecule <smiles>C[n+]1cccc(c1)C([O-])=O</smiles> <smiles>C[n+]1cccc(c1)C([O-])=O</smiles> is an iminium betaine that is the conjugate base of N-methylnicotinic acid, arising from deprotonation of the carboxy group. It has the role of plant metabolite . It has the role of food component . It has the role of human urinary metabolite . Its functional parent is nicotinate . It is also related to or classified as alkaloid  . It is also related to or classified as iminium betaine .


The molecule <smiles>CC1C2=N[C@@](CC3=C([C@](C(=N3)/C(=C\\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-])/C)(C)CC(=O)[O-])CCC(=O)[O-])(C(=C2CCC(=O)[O-])C)C.[Co]</smiles> is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-8. It is a conjugate base of a cobalt-precorrin-8.


The molecule <smiles>CN(C)CCCNC(=O)C[C@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> <smiles>CN(C)CCCNC(=O)C[C@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> is N-[(2R,3R,6S)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C([C@H]([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O)OP(=O)(O)O</smiles> is a sedoheptulose derivative and a ketoheptose phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a sedoheptulose. It is a conjugate acid of a sedoheptulose 1,7-bisphosphate(4-).


The molecule <smiles>COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC</smiles> is a member of the class of pterocarpans that is 3-hydroxy-9,10-dimethoxypterocarpan in which the phenol hydrogen is replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a monosaccharide derivative, a beta-D-glucoside, a member of pterocarpans and an aromatic ether.


The molecule <smiles>P(OCC[N+](C)(C)C)(OC[C@H](OCC)COCCCCCCCCCCCCCCCC)([O-])=O</smiles> <smiles>P(OCC[N+](C)(C)C)(OC[C@H](OCC)COCCCCCCCCCCCCCCCC)([O-])=O</smiles> is 2-O-ethyl PAF C-16. It is also related to or classified as glycerophosphocholine , ether lipid .


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is an organosulfonate oxoanion that is the conjugate base of tauroursodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a tauroursodeoxycholic acid.


The molecule <smiles>COc1cc(-c2ccc(O)c(O)c2)c(OC)c(O)c1-c1ccc(O)c(O)c1</smiles> <smiles>COc1cc(-c2ccc(O)c(O)c2)c(OC)c(O)c1-c1ccc(O)c(O)c1</smiles> is A  para-terphenyl that is the 3,3''-dihydroxy derivative of  terphenyllin. It has been isolated from Aspergillus taichungensis. It has the role of Aspergillus metabolite . Its functional parent is terphenyllin . It is also related to or classified as catechols  . It is also related to or classified as dimethoxybenzene , para-terphenyl .


The molecule <smiles>O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)C1OC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)COC4OC(C(O)C(O)C4O)CO</smiles> <smiles>O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)C1OC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)COC4OC(C(O)C(O)C4O)CO</smiles> is 2-Feruloyl-1-sinapoylgentiobiose. Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .


The molecule <smiles>[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22[C@H](CC[C@@](C)(COC(C)=O)[C@@]2([H])[C@@H]1O)OC(C)=O</smiles> <smiles>[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22[C@H](CC[C@@](C)(COC(C)=O)[C@@]2([H])[C@@H]1O)OC(C)=O</smiles> is effusanin D. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)SCCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O</smiles> is a benzoisoquinoline that is 1H-benzo[de]isoquinoline-1,3(2H)-dione in which the hydrogen attached to the nitrogen has been replaced by a 3-[(2-carboxyphenyl)thio]propyl group. It is a selective LPA2 receptor non-lipid agonist. It has a role as a G-protein-coupled receptor agonist and an apoptosis inhibitor. It is a benzoisoquinoline, an aryl sulfide and a member of benzoic acids.


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N</smiles> is a purine ribonucleoside 2'-monophosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of an adenosine 2'-phosphate(2-).


The molecule <smiles>OC1=CC=2C3=C(C=CC2C4=CC=C(O)C=C4)C=CC=C3C1=O</smiles> <smiles>OC1=CC=2C3=C(C=CC2C4=CC=C(O)C=C4)C=CC=C3C1=O</smiles> is Irenolone. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)CO)O)O)O)O</smiles> is a maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It has a role as an antibacterial agent and an Escherichia coli metabolite.


The molecule <smiles>C1=CC(=CC=C1C(CC(=O)O)N)O</smiles> is a beta-amino acid comprising propionic acid having amino and 4-hydroxyphenyl groups attached at the 3-position. It has a role as a bacterial metabolite. It derives from a propionic acid. It is a conjugate acid of a 3-amino-3-(4-hydroxyphenyl)propanoate. It is a tautomer of a 3-amino-3-(4-hydroxyphenyl)propanoic acid zwitterion.


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2</smiles> is an indole alkaloid whose structural skeleton is found in many naturally occurring and synthetic ergolines which are known to bind to neurotransmitter receptors, such as dopamine, noradrenaline and serotonin receptors and function as unselective agonists or antagonists at these receptors. It is also related to or classified as diamine  . It is also related to or classified as organic heterotetracyclic compound , indole alkaloid fundamental parent , indole alkaloid , ergoline alkaloid .


The molecule <smiles>COc1cc(-c2ccccc2)c(OC)c(O)c1-c1ccc(O)cc1</smiles> <smiles>COc1cc(-c2ccccc2)c(OC)c(O)c1-c1ccc(O)cc1</smiles> is A para-terphenyl that is the 4''-deoxy derivative of  terphenyllin. It has been isolated from Aspergillus taichungensis. It has the role of Aspergillus metabolite . Its functional parent is terphenyllin . It is also related to or classified as phenols  . It is also related to or classified as dimethoxybenzene , para-terphenyl .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)COC(=O)CC(O)=O</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)COC(=O)CC(O)=O</smiles> is Luteolin 3'-methyl ether 7-malonylglucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-42548. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22CCC[C@@](C)(COC(C)=O)[C@@]2([H])[C@@H]1O</smiles> <smiles>[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22CCC[C@@](C)(COC(C)=O)[C@@]2([H])[C@@H]1O</smiles> is longikaurin C. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCC/C=C/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</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z)-icosatrienoyl-CoA.


The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=CC=C3)O)C</smiles> is a trihydroxyflavone that is galangin substituted by a prenyl group at position 6. It is a 7-hydroxyflavonol and a trihydroxyflavone. It derives from a galangin.


The molecule <smiles>CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3</smiles> is a semisynthetic cephamycin antibiotic which, in addition to the methoxy group at the 7alpha position, has 2-thienylacetamido and carbamoyloxymethyl side-groups. It is resistant to beta-lactamase. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative, a beta-lactam antibiotic allergen and a cephamycin. It is a conjugate acid of a cefoxitin(1-).


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3</smiles> is N-[(4S,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O)O)CCO</smiles> is a member of the class of lipoxins that is lipoxin B4 carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is an omega-hydroxy fatty acid, a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a lipoxin B4. It is a conjugate acid of a 20-hydroxylipoxin B4(1-).


The molecule <smiles>COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1</smiles> <smiles>COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1</smiles> is A para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', hydroxy groups at positions 2', 3 and 4'' and a prenyloxy group at position 4. It has been isolated from Aspergillus taichungensis. It has the role of Aspergillus metabolite . It is also related to or classified as phenols  . It is also related to or classified as dimethoxybenzene , para-terphenyl .


The molecule <smiles>[H][C@@]1(CCNC1=O)NC(=O)CC(=O)CCCCCCCCC</smiles> <smiles>[H][C@@]1(CCNC1=O)NC(=O)CC(=O)CCCCCCCCC</smiles> is A member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which a hydrogen at the 3 pro-S position is replaced by a 3-oxododecanamido group. It has the role of epitope . Its functional parent is 3-oxolauric acid . It is also related to or classified as pyrrolidin-2-ones  .


The molecule <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(OC)C=C4)C)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(OC)C=C4)C)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Anhydroicaritin 3-rhamnosyl-(1->2)-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]2([H])[C@@H]1O</smiles> <smiles>[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]2([H])[C@@H]1O</smiles> is maoecrystal J. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A pyridine nucleoside consisting of nicotinamide with a beta-D-ribofuranosyl moiety at the 1-position. It has the role of geroprotector . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as N-glycosylnicotinamide , pyridine nucleoside .


The molecule <smiles>C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl</smiles> is a hexachlorobiphenyl that is biphenyl in which both of the phenyl rings are substituted at positons 2, 4, and 6 by chlorines. It is a hexachlorobiphenyl and a trichlorobenzene.


The molecule <smiles>C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C</smiles> is a diester that is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium, a quaternary ammonium ion consisting of pentane-1,5-diol with both hydroxy functions bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups. The active species in the skeletal muscle relaxant cisatracurium besylate. It has a role as a muscle relaxant and a nicotinic antagonist. It is a diester and a quaternary ammonium ion.


The molecule <smiles>C1OC2=C(O1)C=C(C=C2)/C=C/C=C/C(=O)O</smiles> is a monocarboxylic acid that is (E)-penta-2,4-dienoic acid substituted by a 1,3-benzodioxol-5-yl group at position 5. It has been isolated from black pepper (Piper nigrum). It has a role as a plant metabolite. It is a member of benzodioxoles and an alpha,beta-unsaturated monocarboxylic acid. It derives from an (E)-penta-2,4-dienoic acid.


The molecule <smiles>C1=C[C@@H]([C@](C=C1)(C(=O)[O-])O)O</smiles> is the (1R,6S)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate. It is a conjugate base of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is an enantiomer of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate.


The molecule <smiles>Nc1ccc(cc1)[As](O)([O-])=O</smiles> <smiles>Nc1ccc(cc1)[As](O)([O-])=O</smiles> is the conjugate base of arsenilic acid. It is also related to or classified as organoarsonic acid anion .


The molecule <smiles>O(CC(CCCCCC)CCCC)S([O-])(=O)=O</smiles> <smiles>O(CC(CCCCCC)CCCC)S([O-])(=O)=O</smiles> is an organosulfate oxoanion that is the conjugate base of 2-butyloctyl hydrogen sulfate, obtained by deprotonation of the sulfate group. Major microspecies at pH 7.3. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](/C(=C/C3=[NH+]/C(=C(\\C4=[NH+][C@H]([C@@H]([C@@]4(C)CCC(=O)[O-])CC(=O)[O-])[C@]5([C@@]([C@@H](C1=[NH+]5)CCC(=O)[O-])(C)CC(=O)[O-])C)/C)/[C@H](C3(C)C)CCC(=O)[O-])/N2)CCC(=O)[O-])(C)CC(=O)[O-]</smiles> is a precorrin carboxylic acid anion that is the tetraanionic form of hydrogenobyrinic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a hydrogenobyrinic acid. It is a conjugate acid of a hydrogenobyrinate(6-).


The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1([C@H](OC(C)=O)C3=C)C(=O)OC[C@]21CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@H]1C=O</smiles> <smiles>[H][C@@]12CC[C@@H]3C[C@]1([C@H](OC(C)=O)C3=C)C(=O)OC[C@]21CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@H]1C=O</smiles> is Maoesin F. It has the role of metabolite . It is also related to or classified as delta-lactone  .


The molecule <smiles>COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)c(CC=C(C)C)c1</smiles> <smiles>COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)c(CC=C(C)C)c1</smiles> is A para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3 and hydroxy groups at positions 2', 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . It is also related to or classified as phenols  . It is also related to or classified as dimethoxybenzene , para-terphenyl .


The molecule <smiles>CNc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>CNc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is guanosine with the hydrogen on the amine at position N-2 substituted with a methyl group. It has the role of metabolite . It is also related to or classified as methylguanosine .


The molecule <smiles>CCOC(=O)C1=C(N2C(=CC(=N2)C3=CC=C(C=C3)C(C)(C)C)N=C1)N</smiles> <smiles>CCOC(=O)C1=C(N2C(=CC(=N2)C3=CC=C(C=C3)C(C)(C)C)N=C1)N</smiles> is 7-amino-2-(4-tert-butylphenyl)-6-pyrazolo[1,5-a]pyrimidinecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O</smiles> is a lipid A oxoanion arising from deprotonation of the phosphate OH groups of palmitoyllipid A; major species at pH 7.3. It is a conjugate base of a palmitoyllipid A.


The molecule <smiles>OC(=O)[C@H](OC(=O)\C=C\C1=CC=C(O)C(O)=C1)[C@@H](OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O</smiles> <smiles>OC(=O)[C@H](OC(=O)\C=C\C1=CC=C(O)C(O)=C1)[C@@H](OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O</smiles> is chicoric acid. It has the role of geroprotector . It has the role of HIV-1 integrase inhibitor . Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A beta-L-Fucp-(1->3)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-galactose . It is also related to or classified as beta-L-Fucp-(1->3)-D-Galp  .


The molecule <smiles>CCCCCCCCCC/C=C/C1=CC2=C(C=C1)OCO2</smiles> is a member of the class of benzodioxoles that is 1,3-benzodioxole in which the hydrogen at position 5 has been replaced by a dodec-1-en-1-yl group. It has a role as a plant metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of benzodioxoles and an olefinic compound.


The molecule <smiles>CCC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1CC2=CN=CC=C2)CO)C3=CC=CC=C3</smiles> <smiles>CCC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1CC2=CN=CC=C2)CO)C3=CC=CC=C3</smiles> is N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylpropanamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCC(CCCC(=O)[O-])OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a monocarboxylic acid anion that is the conjugate base of 5-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-[(9Z)-hexadecenoyloxy]octadecanoic acid.


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(=O)CCC=CCC=CCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(=O)CCC=CCC=CCC=CCC=CCC</smiles> is 3-oxo-(6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA(4-). It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>COc1cc2oc3c(OC)c(cc(OC)c3c2cc1O)-c1ccc(O)c(CC=C(C)C)c1</smiles> <smiles>COc1cc2oc3c(OC)c(cc(OC)c3c2cc1O)-c1ccc(O)c(CC=C(C)C)c1</smiles> is A member of the class of dibenzofurans that is 3,6,9-trimethoxydibenzo[b,d]furan-2-ol substituted by a 4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl substituent at position 3. It has been isolated from Aspergillus taichungensis. It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , dibenzofurans .


The molecule <smiles>CNCCc1ccc(O)cc1</smiles> <smiles>CNCCc1ccc(O)cc1</smiles> is N-methyltyramine. It has the role of mouse metabolite . It is also related to or classified as tyramines .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C</smiles> is the nucleotide-sugar oxoanion which is the dianion formed from dTDP-4-acetamido-4,6-dideoxy-D-galactose by deprotonation of the two phosphate OH groups. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-D-galactose.


The molecule <smiles>C=1(C=C(C(=C(C1C)O)C=O)CC(CCCCCCCCC)=O)O</smiles> <smiles>C=1(C=C(C(=C(C1C)O)C=O)CC(CCCCCCCCC)=O)O</smiles> is A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3 and 6 have been replaced by a methyl and 2-oxoundecyl groups, respectively. It has the role of Aspergillus metabolite . It is also related to or classified as ketone  . It is also related to or classified as dihydroxybenzaldehyde  .


The molecule <smiles>COC(CN(C(C1=CC=C(C=C1)Cl)C(=O)NC2CCCCC2)C(=O)CCl)OC</smiles> <smiles>COC(CN(C(C1=CC=C(C=C1)Cl)C(=O)NC2CCCCC2)C(=O)CCl)OC</smiles> is 2-[(2-chloro-1-oxoethyl)-(2,2-dimethoxyethyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(C=3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)=CC=CC2)COC(=O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(C=3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)=CC=CC2)COC(=O)C</smiles> is Echioidinin 2'-(6''-acetylglucoside). It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)CC[C@@H](O)C(C)(C)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O</smiles> <smiles>[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)CC[C@@H](O)C(C)(C)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O</smiles> is 3alpha,6beta-dihydroxy-7,17-dioxo-ent-abieta-15(16)-ene. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C(CO)C(=O)[O-]</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxypropionic acid. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-hydroxypropionic acid.


The molecule <smiles>C1=CC(=CC=C1C(=C(Cl)Cl)C2=C(C(=C(C=C2)Cl)O)O)Cl</smiles> is a member of monochlorobenzenes, a member of catechols and a chlorophenylethylene. It has a role as a mouse metabolite.


The molecule <smiles>S([C@@]1(NC(=O)[C@@](OC)(CO)NC1=O)CC=2C3=C(C=CC=C3)NC2)C</smiles> <smiles>S([C@@]1(NC(=O)[C@@](OC)(CO)NC1=O)CC=2C3=C(C=CC=C3)NC2)C</smiles> is Chetocochliodin D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)CO)O)O</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the anomeric configuration of the reducing-end N-acetyl-D-glucosamine residue is beta. It has a role as an epitope.


The molecule <smiles>NC(=O)CCC(=O)C(O)=O</smiles> <smiles>NC(=O)CCC(=O)C(O)=O</smiles> is 2-oxoglutaramic acid. Its functional parent is glutaramic acid . It is a conjugate acid of 2-oxoglutaramate . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>CCCCCCCC/C=C\\CCOS(=O)(=O)O</smiles> is a sulfuric ester obtained by the formal condensation of (3Z)-dodec-3-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z)-dodec-3-en-1-yl sulfate.


The molecule <smiles>COc1cc2oc3c(OC)c(cc(OC)c3c2cc1OC)-c1ccc(O)c(CC=C(C)C)c1</smiles> <smiles>COc1cc2oc3c(OC)c(cc(OC)c3c2cc1OC)-c1ccc(O)c(CC=C(C)C)c1</smiles> is A member of the class of  dibenzofurans that is 1,4,7,8-tetramethoxydibenzo[b,d]furan substituted by a 4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl substituent at position 3. It has been isolated from Aspergillus taichungensis. It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , dibenzofurans .


The molecule <smiles>C/C(=N\\OCC1=CC=CC=C1/C(=N\\OC)/C(=O)NC)/C=C/C2=C(C=CC=C2Cl)Cl</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-{2-[({(E)-[(3E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}(methoxyimino)acetic acid with the amino group of methylamine. A broad-spectrum fungicide. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, a monocarboxylic acid amide, an olefinic compound, a dichlorobenzene, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Biochanin A 7-O-rutinoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4(C)[C@@H](O)CC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](OC(C)=O)C(=O)[C@]3(C1)[C@H](O)C2=C</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4(C)[C@@H](O)CC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](OC(C)=O)C(=O)[C@]3(C1)[C@H](O)C2=C</smiles> is Maoesin E, (rel)-. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>CC1=CN=C(C=N1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3</smiles> is an N-sulfonylurea that is glyburide in which the (5-chloro-2-methoxybenzoyl group is replaced by a (5-methylpyrazin-2-yl)carbonyl group. An oral hypoglycemic agent, it is used in the treatment of type 2 diabetes mellitus. It has a role as a hypoglycemic agent, an EC 2.7.1.33 (pantothenate kinase) inhibitor and an insulin secretagogue. It is a N-sulfonylurea, a member of pyrazines, an aromatic amide and a monocarboxylic acid amide.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N</smiles> is an adenosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It is involved in the transportation of chemical energy during metabolic pathways. It has a role as a nutraceutical, a micronutrient, a fundamental metabolite and a cofactor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-triphosphate. It is a conjugate acid of an ATP(3-).


The molecule <smiles>C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(CCO)CO)CCC=C2C(=O)O)C</smiles> is a diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 5-hydroxy-3-(hydroxymethyl)pentyl group at position 5 (the 4aR,5S,6R,8aR stereoisomer). It is isolated from the whole plant of Ballota limbata (Syn.Otostegia limbata) and acts as a lipoxygenase inhibitor. It has a role as a metabolite and a lipoxygenase inhibitor. It is a monocarboxylic acid, a diterpenoid, a diol, a carbobicyclic compound and a member of octahydronaphthalenes.


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)c1cccs1</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)c1cccs1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of thiophene-2-carboxylic acid. Its functional parent is coenzyme A . Its functional parent is thiophene-2-carboxylic acid . It is a conjugate acid of thiophene-2-carbonyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C\\C=C(/C)\\C=C\\C1=C(CCCC1(C)C)C</smiles> is the 11-cis-isomer of retinyl palmitate. It has a role as a human metabolite. It derives from an 11-cis-retinol.


The molecule <smiles>[H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O</smiles> <smiles>[H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O</smiles> is the L-enantiomer of dopachrome. It has the role of mouse metabolite . It is a conjugate acid of L-dopachromate . It is also related to or classified as dopachrome  .


The molecule <smiles>OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O</smiles> <smiles>OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O</smiles> is A  quinolone that is quinolin-4(1H)-one bearing cyclopropyl, carboxylic acid, fluoro and piperazin-1-yl substituents at positions 1, 3, 6 and 7, respectively. It has the role of antimicrobial agent . It has the role of antiinfective agent . It has the role of xenobiotic . It has the role of antibacterial drug . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of topoisomerase IV inhibitor . It has the role of DNA synthesis inhibitor . It has the role of environmental contaminant .   It is also related to or classified as aminoquinoline  . It is also related to or classified as quinolone , quinolinemonocarboxylic acid , N-arylpiperazine , cyclopropanes , quinolone antibiotic , fluoroquinolone antibiotic .


The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of 2',3,4,4',6'-pentahydroxychalcone via a glycosidic linkage. It derives from a 2',3,4,4',6'-pentahydroxychalcone. It is a conjugate acid of a 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside(1-).


The molecule <smiles>COc1cc(-c2ccc(O)cc2)c(OC)c2oc3cc(O)c(O)cc3c12</smiles> <smiles>COc1cc(-c2ccc(O)cc2)c(OC)c2oc3cc(O)c(O)cc3c12</smiles> is A member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by methoxy groups at positions 6 and 9, hydroxy groups at positions 2 and 3 and a phenolic group at position 7. It has been isolated from Aspergillus taichungensis. It has the role of Aspergillus metabolite . It is also related to or classified as catechols  . It is also related to or classified as aromatic ether , dibenzofurans .


The molecule <smiles>[H]C(=C([H])C(=O)CC([O-])=O)C([O-])=O</smiles> <smiles>[H]C(=C([H])C(=O)CC([O-])=O)C([O-])=O</smiles> is an  oxo dicarboxylate that is the conjugate base of 4-oxohex-2-enedioic acid. It is also related to or classified as oxo dicarboxylate .


The molecule <smiles>O(C1C(O)C(OC(C1O)C)OCC2OC(OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C=C5)C(O)C(O)C2O)C6OC(C(O)C(O)C6O)C</smiles> <smiles>O(C1C(O)C(OC(C1O)C)OCC2OC(OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C=C5)C(O)C(O)C2O)C6OC(C(O)C(O)C6O)C</smiles> is Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(C)(C)O)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 a role as a plant metabolite and a volatile oil component. It is a eudesmane sesquiterpenoid, a member of octahydronaphthalenes and a tertiary alcohol.


The molecule <smiles>CC(C)(C)OC(=O)NC1=CC=CC(=N1)CO/N=C(/C2=CC=CC=C2)\\C3=NN=NN3C</smiles> is an oxime O-ether that is the (Z)-oxime derivative of 1-methyl-1H-tetrazol-5-yl phenyl ketone in which the hydrogen of the hydroxy group has been replaced by the N-tert-butoxycarbonyl derivative of a [6-(Boc-amino)pyridin-2-yl]methyl group. It is a novel fungicide developed for use on cereals. It has a role as an antifungal agrochemical. It is a carbamate ester, a member of tetrazoles, a member of pyridines, an oxime O-ether and a carbamate fungicide.


The molecule <smiles>OC(=O)COc1ccc(Cl)cc1Cl</smiles> <smiles>OC(=O)COc1ccc(Cl)cc1Cl</smiles> is A chlorophenoxyacetic acid that is phenoxyacetic acid in which the ring hydrogens at postions 2 and 4 are substituted by chlorines. It has the role of defoliant . It has the role of synthetic auxin . It has the role of agrochemical . It has the role of phenoxy herbicide . It has the role of EC 1.1.1.25 (shikimate dehydrogenase) inhibitor . It has the role of environmental contaminant . It is a conjugate acid of (2,4-dichlorophenoxy)acetate .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as chlorophenoxyacetic acid .


The molecule <smiles>[H][C@@]12C[C@@]3(C(=O)C1=C)[C@@]([H])(C=C2)[C@]12CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)[C@]3(O)OC2</smiles> <smiles>[H][C@@]12C[C@@]3(C(=O)C1=C)[C@@]([H])(C=C2)[C@]12CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)[C@]3(O)OC2</smiles> is Maoesin D. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>CC(C)[C@H]\\1CC[C@]2(/C1=C\\C[C@]([C@@H]3[C@@H](C[C@H]([C@H]3C2)CO)O)(C)O)C</smiles> is a diterpenoid characterized by a 5-8-5 dodecahydrodicyclopenta[a,d]cyclooctene fused-ring system, with a single double bond and one isopropyl, two hydroxy, one hydroxymethyl and two methyl substituents. It has a role as an EC 3.1.1.5 (lysophospholipase) inhibitor and a bacterial metabolite. It is a diterpenoid, a carbotricyclic compound, a tertiary alcohol, a secondary alcohol and a primary alcohol.


The molecule <smiles>NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1</smiles> <smiles>NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1</smiles> is A tripeptide composed of L-pyroglutamyl, L-histidyl and L-prolinamide residues joined in sequence. It has the role of human metabolite .  It is also related to or classified as tripeptide  . It is also related to or classified as peptide hormone .


The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4</smiles> <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4</smiles> is (2S,3R)-2-(hydroxymethyl)-3-phenyl-N-propyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2C(=O)O)O)O)O)[O-]</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid. It is a conjugate base of a 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid.


The molecule <smiles>[Na+].Nc1ccc(cc1)[As](O)([O-])=O</smiles> <smiles>[Na+].Nc1ccc(cc1)[As](O)([O-])=O</smiles> is sodium arsanilate. It has the role of antisyphilitic drug . It is also related to or classified as organic sodium salt , organoarsonic acid salt .


The molecule <smiles>[O-]C(=O)CC(=O)Nc1ccccc1C([O-])=O</smiles> <smiles>[O-]C(=O)CC(=O)Nc1ccccc1C([O-])=O</smiles> is N-malonylanthranilate. Its functional parent is anthranilate . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CC(CCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is heptanoic acid in which one of the hydrogens at position 6 is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a heptanoic acid.


The molecule <smiles>COc1cc(-c2ccc(O)c(CC=C(C)C)c2)c(OC)c2oc3cc(O)c(O)cc3c12</smiles> <smiles>COc1cc(-c2ccc(O)c(CC=C(C)C)c2)c(OC)c2oc3cc(O)c(O)cc3c12</smiles> is A member of the class of  dibenzofurans that is candidusin A substituted by a prenyl group at position 3 of the phenyl ring substituent. It has been isolated from Aspergillus taichungensis. It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . Its functional parent is candidusin A . It is also related to or classified as catechols  . It is also related to or classified as aromatic ether , dibenzofurans .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Apigenin 7-neohesperidoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12C[C@@H](O)[C@@]3([H])[C@]45CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@](O)(OC5)[C@]3(C1)C(=O)C2=C</smiles> <smiles>[H][C@@]12C[C@@H](O)[C@@]3([H])[C@]45CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@](O)(OC5)[C@]3(C1)C(=O)C2=C</smiles> is Maoesin C. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O</smiles> is a monomethoxyflavone that is scutellarein methylated at position 6. It has a role as an apoptosis inducer, an anti-inflammatory agent, an antioxidant, an anticonvulsant, an antineoplastic agent and a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from a scutellarein.


The molecule <smiles>COC1=CC=CC(=C1)C(=O)NC2=C(NC3=CC(=C(C=C32)OC)OC)C(=O)OC</smiles> <smiles>COC1=CC=CC(=C1)C(=O)NC2=C(NC3=CC(=C(C=C32)OC)OC)C(=O)OC</smiles> is 5,6-dimethoxy-3-[[(3-methoxyphenyl)-oxomethyl]amino]-1H-indole-2-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C[C@@]12CC[C@@H]([C@]1([C@H](CC3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)OC(=O)CC(C)(CC(=O)NC(CC5=CC=CC=C5)C(=O)OC)O)O)C)O)C)[C@H]6CC[C@@H](O[C@@H]6O)C(C)(C)O</smiles> is a tetracyclic triterpenoid isolated from Tricholoma saponaceum. It has a role as a plant metabolite. It is a triterpenoid, a tetracyclic triterpenoid, a tetrol, a methyl ester and a secondary carboxamide.


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


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2,2,2-trifluoro-N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC</smiles> is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2, 3 and 6 by propoxy, propyl and iodo groups respectively. A fungicide with the potential to control powdery mildew in a range of crops including cereals and grapes. It has a role as an antifungal agrochemical. It is a member of quinazolines, an organoiodine compound and an aromatic ether.


The molecule <smiles>O(C=1C=C(NC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(=CC1O)C(O)=O)C</smiles> <smiles>O(C=1C=C(NC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(=CC1O)C(O)=O)C</smiles> is Avenanthramide 2. It is also related to or classified as alkaloid  . It is also related to or classified as benzamides .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 10 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-decaprenyl-4,5-dihydroxybenzoic acid.


The molecule <smiles>COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)c(O)c1</smiles> <smiles>COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)c(O)c1</smiles> is A para-terphenyl that is the 3-hydroxy derivative of  terphenyllin. It has been isolated from Aspergillus taichungensis. It has the role of Aspergillus metabolite . Its functional parent is terphenyllin . It is also related to or classified as catechols  . It is also related to or classified as dimethoxybenzene , para-terphenyl .


The molecule <smiles>O[C@@H](CS([O-])(=O)=O)C([O-])=O</smiles> <smiles>O[C@@H](CS([O-])(=O)=O)C([O-])=O</smiles> is an organosulfonate oxoanion that results from the deprotonation of the carboxylic and sulfonic acid functions of (R)-3-sulfolactic acid. It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C)[C@@H]5OC[C@@H](O)C(O)[C@H]5O</smiles> <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C)[C@@H]5OC[C@@H](O)C(O)[C@H]5O</smiles> is Quercetin 3-xylosyl-(1->2)-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@@]45CO[C@@](O)([C@H](O)[C@]4([H])[C@@](C)(CC[C@H]5O)COC(C)=O)[C@]3(C1)[C@H](O)C2=C</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@@]45CO[C@@](O)([C@H](O)[C@]4([H])[C@@](C)(CC[C@H]5O)COC(C)=O)[C@]3(C1)[C@H](O)C2=C</smiles> is Maoesin B, (rel)-. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCOS([O-])(=O)=O</smiles> <smiles>[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCOS([O-])(=O)=O</smiles> is conjjugate base of 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate. It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>C(CS(=O)(=O)[O-])O</smiles> is the alkanesulfonate that is the anion formed from isethionic acid by loss of a proton from the sulfo group; major microspecies at pH 7.3. It is a conjugate base of an isethionic acid.


The molecule <smiles>CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCNCC1</smiles> <smiles>CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCNCC1</smiles> is A quinolinemonocarboxylic acid with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin is bactericidal and its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase. It has the role of xenobiotic . It has the role of antibacterial drug . It has the role of DNA synthesis inhibitor . It has the role of environmental contaminant . It is also related to or classified as quinolone , quinolinemonocarboxylic acid , N-arylpiperazine , quinolone antibiotic , fluoroquinolone antibiotic .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#25, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#25.


The molecule <smiles>C[C@](CCO)(CC(=O)O)O</smiles> is the (S)-enantiomer of mevalonic acid. It is a conjugate acid of a (S)-mevalonate. It is an enantiomer of a (R)-mevalonic acid.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-fluoro-N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(N=C2C(=O)NC(=NC2=N1)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O</smiles> is a methanopterin derivative in which the methanopterin is modified by amide formation with L-glutamic acid. It is a conjugate acid of a sarcinapterin(4-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O</smiles> is chloramphenicol palmitate. Its functional parent is chloramphenicol . It is also related to or classified as hexadecanoate ester  .


The molecule <smiles>O=[Cr](=O)=O</smiles> <smiles>O=[Cr](=O)=O</smiles> is A chromium oxide composed of a single chromium bound (oxidation state +6) to three oxygens; the acidic anhydride of chromic acid. It is also related to or classified as chromium oxide .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO</smiles> is N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>COc1cc(-c2ccccc2)c(OC)c(O)c1-c1ccc(O)c(O)c1</smiles> <smiles>COc1cc(-c2ccccc2)c(OC)c(O)c1-c1ccc(O)c(O)c1</smiles> is A para-terphenyl that is the 4''-dehydro derivative of 3-hydroxyterphenyllin. It has been isolated from Aspergillus taichungensis. It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . Its functional parent is 3-hydroxyterphenyllin . It is also related to or classified as catechols  . It is also related to or classified as dimethoxybenzene , para-terphenyl .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC)C=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC)C=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Kaempferol 4'-methyl ether 3-neohesperidoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]12C[C@H]3O[C@H](O)[C@]4([H])[C@](C)(COC(C)=O)[C@@H](C[C@@]5([H])OC(=O)[C@](C1)(C(=O)C2=C)[C@]3([H])[C@@]45CO)OC(C)=O</smiles> <smiles>[H][C@]12C[C@H]3O[C@H](O)[C@]4([H])[C@](C)(COC(C)=O)[C@@H](C[C@@]5([H])OC(=O)[C@](C1)(C(=O)C2=C)[C@]3([H])[C@@]45CO)OC(C)=O</smiles> is 3alpha-Acetoxymaoesin A, (rel)-. It has the role of metabolite . It is also related to or classified as delta-lactone  .


The molecule <smiles>CC(=C)C1CCC(C(=O)C1)(C)O</smiles> is a limonene monoterpenoid that consists of cyclohexanone bearing hydroxy and methyl substituents at position 2 as well as an isopropenyl substituent at position 5. It is a limonene monoterpenoid and a tertiary alpha-hydroxy ketone.


The molecule <smiles>COC(=O)C1CCC(N1)CO</smiles> is the methyl ester of 5-(hydroxymethyl)pyrrolidine-2-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol, a methyl ester, an alpha-amino acid ester, a non-proteinogenic amino acid derivative and a secondary amino compound.


The molecule <smiles>CCCCCCCCCC1=CC=C(C=C1)O</smiles> is a member of the class of phenols that is phenol which is para-substituted with a nonyl group. It has a role as an environmental contaminant.


The molecule <smiles>CCCCCCCC(CC(=O)O)O</smiles> is a medium-chain fatty acid that is decanoic acid substituted at position 3 by a hydroxy group. It has a role as an antimitotic and an Escherichia coli metabolite. It is a 3-hydroxy fatty acid and a medium-chain fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 3-hydroxydecanoate.


The molecule <smiles>COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)OC</smiles> is a member of the class of xanthones that is xanthone substituted by a hydroxy group at position 1 and methoxy groups at positions 1, 2 and 6. It has been isolated from Centaurium erythraea and Gentiana verna. It has a role as a plant metabolite. It is a member of xanthones, an aromatic ether and a member of phenols.


The molecule <smiles>S([C@@]1(N(C(=O)[C@@](OC)(CC=2C3=C(C=CC=C3)NC2)NC1=O)C)CO)C</smiles> <smiles>S([C@@]1(N(C(=O)[C@@](OC)(CC=2C3=C(C=CC=C3)NC2)NC1=O)C)CO)C</smiles> is Chetocochliodin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=1(C=C(C(=C(C1C)O)C=O)CC(/C=C/C(=C/[C@H](CC)C)/C)=O)O</smiles> <smiles>C=1(C=C(C(=C(C1C)O)C=O)CC(/C=C/C(=C/[C@H](CC)C)/C)=O)O</smiles> is 6-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-2,4-dihydroxy-3-methylbenzaldehyde. It is also related to or classified as polyketide  . It is also related to or classified as dihydroxybenzaldehyde  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCCCCCCC(=O)O)CCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)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. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of a 16-(beta-D-glucopyranosyloxy)hexadecanoate.


The molecule <smiles>COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1cc(O)c(O)c(CC=C(C)C)c1</smiles> <smiles>COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1cc(O)c(O)c(CC=C(C)C)c1</smiles> is A para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 5 and hydroxy groups at positions 2', 3, 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . It is also related to or classified as catechols  . It is also related to or classified as dimethoxybenzene , para-terphenyl .


The molecule <smiles>OOC1CCOP(=O)(N1)N(CCCl)CCCl</smiles> <smiles>OOC1CCOP(=O)(N1)N(CCCl)CCCl</smiles> is A phosphorodiamide that is the active metabolite of the nitrogen mustard cyclophosphamide. It has potent antineoplastic and immunosuppressive properties. It has the role of alkylating agent . It has the role of metabolite . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of drug allergen .  It is also related to or classified as peroxol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as phosphorodiamide , nitrogen mustard .


The molecule <smiles>[H][C@]12C[C@H]3O[C@H](O)[C@]4([H])[C@@](C)(CC[C@@]5([H])OC(=O)[C@](C1)(C(=O)C2=C)[C@]3([H])[C@@]45CO)COC(C)=O</smiles> <smiles>[H][C@]12C[C@H]3O[C@H](O)[C@]4([H])[C@@](C)(CC[C@@]5([H])OC(=O)[C@](C1)(C(=O)C2=C)[C@]3([H])[C@@]45CO)COC(C)=O</smiles> is Maoesin A, (rel)-. It has the role of metabolite . It is also related to or classified as delta-lactone  .


The molecule <smiles>CCCC(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 17. It derives from an icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of a 17-HETE(1-).


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


The molecule <smiles>B1(OC(=O)C(O1)(CC(=O)O)CC(=O)O)[C@H](CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl</smiles> is a glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of 2,2'-{2-[(1R)-1-amino-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid. A prodrug for ixazomib that is used in combination therapy for treatment of multiple myeloma. It has a role as a prodrug, a proteasome inhibitor, an orphan drug, an antineoplastic agent and an apoptosis inducer. It is a glycine derivative, a member of benzamides, a dichlorobenzene, an oxo dicarboxylic acid and a 1,3,2-dioxaborolane. It derives from an ixazomib.


The molecule <smiles>CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO</smiles> is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the nitogen atom and an acetyl group at position 2. It has a role as a phenothiazine antipsychotic drug. It is a member of phenothiazines, a N-alkylpiperazine and a N-(2-hydroxyethyl)piperazine. It derives from a 10H-phenothiazine.


The molecule <smiles>CCCc1cc(ccn1)C(=O)[C@H]1C=CN(C=C1C(N)=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>CCCc1cc(ccn1)C(=O)[C@H]1C=CN(C=C1C(N)=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A nicotinamide dinucleotide comprising NADH having an (S)-2-propylisonicotinoyl group at the 4-position on the dihydronicotinamide ring. Its functional parent is NADH . It is also related to or classified as nicotinamide dinucleotide .


The molecule <smiles>[C@H]([C@@H](C(=O)[O-])O)(C(=O)[O-])[NH3+]</smiles> is conjugate base of (3S)-3-hydroxy-L-aspartic acid. It is a conjugate base of a (3S)-3-hydroxy-L-aspartic acid. It is an enantiomer of a (3R)-3-hydroxy-D-aspartate(1-).


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCC=CCC=CCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCC=CCC=CCC=CCC=CCC</smiles> is (2E,6Z,9Z,12Z,15Z)-octadecapentaenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as 4-saturated trans-2-enoyl-CoA(4-)  .


The molecule <smiles>[H][C@@]12C[C@@H](C[C@@H](OC(C)=O)[C@@]1([H])[C@]1(C)CCCC(C)(C)[C@@]1([H])[C@H](O)C2=O)C(=C)CO</smiles> <smiles>[H][C@@]12C[C@@H](C[C@@H](OC(C)=O)[C@@]1([H])[C@]1(C)CCCC(C)(C)[C@@]1([H])[C@H](O)C2=O)C(=C)CO</smiles> is Eriocasin E. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>OC[C@H]1OC(O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O</smiles> is the N-sulfoglucosamine formed by sulfating the amino group of D-glucosamine. It is a conjugate acid of N-sulfo-D-glucosamine(1-) . It is also related to or classified as N-sulfoglucosamine  .


The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)O)OP(=O)([O-])[O-]</smiles> is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-alpha-D-manno-heptose 1,7-bisphosphate. It is a conjugate base of a D-glycero-alpha-D-manno-heptose 1,7-bisphosphate.


The molecule <smiles>COc1cc(-c2ccc(O)c(CC=C(C)C)c2)c(OC)c(O)c1-c1ccc(O)cc1</smiles> <smiles>COc1cc(-c2ccc(O)c(CC=C(C)C)c2)c(OC)c(O)c1-c1ccc(O)cc1</smiles> is A para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3'' and hydroxy groups at positions 2', 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . It is also related to or classified as phenols  . It is also related to or classified as dimethoxybenzene , para-terphenyl .


The molecule <smiles>C1=C(NC(=C1)C=O)CO</smiles> is a pyrrole having formyl and hydroxymethyl substituents at positions 2 and 5 respectively; useful as indicator of advanced stages of the Maillard reaction, which produces advanced glycation end-products (AGEs). It has a role as a hapten. It is a member of pyrroles, an aldehyde and an aromatic primary alcohol.


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[C@@H]4O[C@@H]([C@@H](O)[C@@H](O)[C@H]4O)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[C@@H]4O[C@@H]([C@@H](O)[C@@H](O)[C@H]4O)CO</smiles> is Okanin 4'-gentiobioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCOC(=O)C1=C2C(=C(S1)C)C(=O)NC(N2)C3=CC=C(C=C3)Cl</smiles> <smiles>CCOC(=O)C1=C2C(=C(S1)C)C(=O)NC(N2)C3=CC=C(C=C3)Cl</smiles> is 2-(4-chlorophenyl)-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc with beta configuration at the anomeric position of the reducing-end N-acetyl-D-glucosamine residue. It has a role as an epitope.


The molecule <smiles>CC(C)C1CCC(C)C23CCC4(C)C(CC=C(C)C24)C13</smiles> <smiles>CC(C)C1CCC(C)C23CCC4(C)C(CC=C(C)C24)C13</smiles> is A diterpene produced by a diterpene synthase from Allokutzneria albata. It has the role of bacterial metabolite . It is also related to or classified as diterpene  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])[O-]</smiles> is a phenolate anion that is the conjugate base of 4-nitrophenol; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 4-nitrophenol.


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)[C@@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)[C@@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O</smiles> is A trisaccharide consisting of beta-D-galctopyranose, beta-D-glucopyranose and D-galactopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is also related to or classified as trisaccharide .


The molecule <smiles>[H][C@@]12CCCC[C@]11CC[N@]2Cc2cc3OCOc3cc12</smiles> <smiles>[H][C@@]12CCCC[C@]11CC[N@]2Cc2cc3OCOc3cc12</smiles> is crinan. It is also related to or classified as isoquinoline alkaloid , isoquinoline alkaloid fundamental parent .


The molecule <smiles>CC(C)NC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C3CCCC3)CO)C4=CC=CC=C4</smiles> <smiles>CC(C)NC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C3CCCC3)CO)C4=CC=CC=C4</smiles> is (2S,3S)-1-[cyclopentyl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)[O-]</smiles> is a monohydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 5-nitrosalicylic acid. It is a salicylate and a monohydroxybenzoate. It is a conjugate base of a 5-nitrosalicylic acid.


The molecule <smiles>CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O.Br</smiles> is the hydrobromide salt of fenoterol. A beta2-adrenergic agonist, it is used as a bronchodilator in the management of reversible airway obstruction. It has a role as a bronchodilator agent, a beta-adrenergic agonist and a sympathomimetic agent. It contains a fenoterol.


The molecule <smiles>CC(=CCC[C@@]1(CC[C@@]2([C@H]3CC=C4[C@H]([C@@]3(CC[C@]2(C1)C)C)CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid that is chrysene which has been fully hydrogenated except for a double bond between the 12 and 12a positions and which is substituted by methyl groups at positions 1, 1, 4b, 6a, 8 and 10a positions, and by a 4-methylpent-3-en-1-yl group at position 8 (the 2S,4aS,4bR,6aS,8R,10aR,10bS-diastereoisomer). It has been isolated from the root bark of the Panamanian tree Maytenus blepharodes. It has a role as a metabolite. It is a tetracyclic triterpenoid and a secondary alcohol.


The molecule <smiles>NCC(=O)NCCCC[C@H](N)C(O)=O</smiles> <smiles>NCC(=O)NCCCC[C@H](N)C(O)=O</smiles> is A L-lysine derivative with a glycyl group at the N(6)-position. It is also related to or classified as L-lysine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO</smiles> is conjugate base of 5(S)-HPETE arising from deprotonation of the carboxylic acid function. It has the role of human metabolite . It is also related to or classified as HPETE anion .


The molecule <smiles>CC(C1=CC=CC=C1)NC(=O)COC(=O)C2=CC=C(S2)[N+](=O)[O-]</smiles> <smiles>CC(C1=CC=CC=C1)NC(=O)COC(=O)C2=CC=C(S2)[N+](=O)[O-]</smiles> is 5-nitro-2-thiophenecarboxylic acid [2-oxo-2-(1-phenylethylamino)ethyl] ester. It is also related to or classified as thiophenes , C-nitro compound .


The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Kaempferol 3-glucosyl-(1->6)-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O</smiles> <smiles>[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O</smiles> is 3beta-Acetoxyeriocasin D. It has the role of metabolite . It is also related to or classified as 7alpha-hydroxy steroid  .


The molecule <smiles>C(CS(=O)[O-])C(=O)[O-]</smiles> is a monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfino groups of 3-sulfinopropionic acid. Major microspecies at pH 7.3 It is an organosulfinate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 3-sulfinopropionic acid.


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)[O-])O)O</smiles> is a DiHETE(1-) that is the conjugate base of 8(S),15(S)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a dihydroxyicosatetraenoate and a long-chain fatty acid anion. It is a conjugate base of an 8(S),15(S)-DiHETE.


The molecule <smiles>CCNC1=C(N=C(C(=N1)C)CN(C2=CC=CC=C2)C(=O)C)C#N</smiles> <smiles>CCNC1=C(N=C(C(=N1)C)CN(C2=CC=CC=C2)C(=O)C)C#N</smiles> is N-[[6-cyano-5-(ethylamino)-3-methyl-2-pyrazinyl]methyl]-N-phenylacetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2</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 methyl groups at positions 4a and 8, a methylidene group at position 3 and an acetoxy group at position 4. Isolated from Inula hupehensis, it exhibits antineoplastic activity. It has a role as an apoptosis inducer, an immunomodulator, an antineoplastic agent and a plant metabolite. It is an acetate ester, an organic heterotricyclic compound, a sesquiterpene lactone, a cyclic ketone and a gamma-lactone.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is 1-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O</smiles> is a branched amino pentasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and a single beta-D-N-acetylglucosamine residue.


The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1</smiles> <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1</smiles> is A cardenolide glycoside that consists of strophanthidin having a 6-deoxy-alpha-L-mannopyranosyl (L-rhamnosyl) group attached at position 3. It has the role of metabolite . It has the role of vasodilator agent . Its functional parent is strophanthidin .   It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as steroid aldehyde , steroid lactone , 14beta-hydroxy steroid , 19-oxo steroid , 5beta-hydroxy steroid .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(2-chlorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#13, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#13.


The molecule <smiles>CNC(=O)O[C@@H](CC(C)C)c1nc(cs1)[C@H]1OC(=O)C\C=C\C(C)=C\[C@@H](O)[C@@H](C)\C=C(C)/C=C(C)\C=C\[C@@H](O)[C@H](C)[C@H](OC)\C(C)=C\C=C\[C@@H]1C</smiles> <smiles>CNC(=O)O[C@@H](CC(C)C)c1nc(cs1)[C@H]1OC(=O)C\C=C\C(C)=C\[C@@H](O)[C@@H](C)\C=C(C)/C=C(C)\C=C\[C@@H](O)[C@H](C)[C@H](OC)\C(C)=C\C=C\[C@@H]1C</smiles> is archazolid F. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N[C@H]2CO)CN(CC(C)C)C(=O)C3=CC=CC=N3</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N[C@H]2CO)CN(CC(C)C)C(=O)C3=CC=CC=N3</smiles> is LSM-42556. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H]C(CC)=CCCCCCCC([O-])=O</smiles> <smiles>[H]C(CC)=CCCCCCCC([O-])=O</smiles> is an undecenoate that is the conjugate base of 8-undecenoic acid. It is also related to or classified as undecenoate .


The molecule <smiles>[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O</smiles> <smiles>[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O</smiles> is 3-acetyleriocasin C, (rel)-. It has the role of metabolite . It is also related to or classified as 7alpha-hydroxy steroid  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@H](O4)NC(=[NH+]CCC[C@@H](C(=O)[O-])[NH3+])N)O)O)O)O)N</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of N(omega)-(ADP-D-ribosyl)-L-arginine; major species at pH 7.3. It is a conjugate base of a N(omega)-(ADP-D-ribosyl)-L-arginine.


The molecule <smiles>C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C=C/C12C(CCCC1(O2)C)(C)C</smiles> is a monocarboxylic acid anion that is the conjugate base of 5,6-epoxyretinoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a monocarboxylic acid anion and a retinoid anion. It is a conjugate base of a 5,6-epoxyretinoic acid.


The molecule <smiles>CN1[C@@H](CCC1=O)C2=C[N+](=CC=C2)[O-]</smiles> is an N-alkylpyrrolidine that is nicotine in which the methylene hydrogens at position 2 on the pyrrolidine ring have been replaced by an oxo group and the pyridine nitrogen converted into the corresponding N-oxide. A minor metabolite of nicotine. It has a role as a drug metabolite, a human urinary metabolite, a rat metabolite and a mouse metabolite. It is a N-alkylpyrrolidine, a member of pyrrolidin-2-ones and a member of pyridine N-oxides. It derives from a nicotine.


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2O[C@@H]([C@H](O)C[C@H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2O[C@@H]([C@H](O)C[C@H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)CO</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-deoxy-beta-D-xylo-hexopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)C</smiles> is a member of the class of coumestans that is coumestan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 2 respectively. It has a role as a plant metabolite and an estrogen receptor agonist. It is a member of coumestans, a polyphenol and a delta-lactone. It derives from a coumestan.


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylgalactose consisting of beta-L-fucopyranose and D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is D-galactopyranose . Its functional parent is beta-L-fucose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>C=1C=C(C[C@@H](C(=O)O)NO)C=CC1O</smiles> <smiles>C=1C=C(C[C@@H](C(=O)O)NO)C=CC1O</smiles> is an L-tyrosine derivative obtained by replacement of one of the amino hydrogen by a hydroxy group. It is a conjugate acid of N-hydroxy-L-tyrosinate .  It is also related to or classified as N-hydroxy-alpha-amino-acid  . It is also related to or classified as L-tyrosine derivative .


The molecule <smiles>CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl</smiles> is a member of the class of phenylureas that is urea in which both of the hydrogens attached to one nitrogen are substituted by methyl groups, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It has a role as a herbicide, a photosystem-II inhibitor, a xenobiotic and an environmental contaminant. It is a dichlorobenzene and a member of phenylureas.


The molecule <smiles>CNC(=O)O[C@@H](CC(C)C)c1nc(cs1)[C@H]1OC(=O)\C(C)=C\C\C(C)=C\[C@@H](O)[C@@H](C)\C=C(C)/C=C(C)\C=C\[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)[C@H](OC)\C(C)=C\C=C\[C@@H]1C</smiles> <smiles>CNC(=O)O[C@@H](CC(C)C)c1nc(cs1)[C@H]1OC(=O)\C(C)=C\C\C(C)=C\[C@@H](O)[C@@H](C)\C=C(C)/C=C(C)\C=C\[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)[C@H](OC)\C(C)=C\C=C\[C@@H]1C</smiles> is archazolid E. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>NOCC([O-])=O</smiles> <smiles>NOCC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (aminooxy)acetic acid, resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)C[C@@H](C[C@H]2C(O)=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(=C)[C@@H]4O</smiles> <smiles>[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)C[C@@H](C[C@H]2C(O)=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(=C)[C@@H]4O</smiles> is A diterpene glycoside that is atractyligenin having a single beta-D-glucuronic acid residue attached at position 2. It has the role of human blood serum metabolite . Its functional parent is atractyligenin . Its functional parent is beta-D-glucuronic acid . It is also related to or classified as beta-D-glucosiduronic acid , dicarboxylic acid , ent-kaurane diterpenoid , monosaccharide derivative , diterpene glycoside .


The molecule <smiles>[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)[C@@H](O)CC[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O</smiles> <smiles>[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)[C@@H](O)CC[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O</smiles> is Eriocasin D. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>OC(=O)CN(C(CN)=O)C</smiles> <smiles>OC(=O)CN(C(CN)=O)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of glycine with the amino group of sarcosine. It is also related to or classified as dipeptide  .


The molecule <smiles>C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br</smiles> is a member of the class of oxolanes carrying 1,2,4-triazol-ylmethyl and 2,4-dichlorophenyl substituents at position 2 as well as a bromo substituent at position 4. A foliar applied conazole fungicide for a range of crops including cereals, fruit, vegetables and vines. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, an organobromine compound, a member of oxolanes, a member of triazoles, a conazole fungicide and a triazole fungicide.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of a beta-D-galactopyranose residue and two alpha-D-glucopyranose residues joined in sequence by (1->6) and (1->1) glycosidic bonds. Its functional parent is alpha,alpha-trehalose . Its functional parent is alpha-allolactose . It is also related to or classified as trisaccharide .


The molecule <smiles>C/C=C/CCCCC1=C(C=C(C(=C1C=O)O)CC=C(C)C)O</smiles> is a member of the class of benzaldehydes that is benzaldehyde substituted by hydroxy groups at positions 3 and 6, a prenyl group at position 5 and a a hept-5-en-1-yl at position 2. Isolated from Chaetomium globosum and other fungal species, it exhibits radical scavenging activities. It has a role as a radical scavenger, a fungal metabolite and a Chaetomium metabolite. It is a member of benzaldehydes and a member of hydroquinones.


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C</smiles> is a steroid sulfate that is the 3-O-sulfo derivative of glycochenodeoxycholic acid. It has a role as a metabolite. It is a bile acid glycine conjugate, a steroid sulfate and a 7alpha-hydroxy steroid. It derives from a glycochenodeoxycholic acid.


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


The molecule <smiles>C1=C(C=C(C(=C1O)[O-])O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavonoid moiety of myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. The major species at pH 7.3. Identified in PMID 29667287 Fig. S17, peak 8. It derives from a myricetin 3-O-beta-D-glucopyranoside(1-). It is a conjugate base of a myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a dihydroceramide in which the ceramide N-acyl group is specified as tricontanoyl. It is a N-acylsphinganine and a N-(ultra-long-chain-acyl)-sphingoid base.


The molecule <smiles>[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)CC[C@H](O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O</smiles> <smiles>[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)CC[C@H](O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O</smiles> is Eriocasin C. It has the role of metabolite . It is also related to or classified as 7alpha-hydroxy steroid  .


The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\c1ccccc1)C(C)C</smiles> <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\c1ccccc1)C(C)C</smiles> is Turnagainolide B. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)C[C@H](O)C[C@H]2C(O)=O)C(=C)[C@@H]4O</smiles> <smiles>[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)C[C@H](O)C[C@H]2C(O)=O)C(=C)[C@@H]4O</smiles> is A diterpenoid isolated from coffee silverskin. It inhibits cutaneous photoaging. It has the role of plant metabolite . It is also related to or classified as carbotetracyclic compound , dihydroxy monocarboxylic acid , ent-kaurane diterpenoid , tetracyclic diterpenoid .


The molecule <smiles>FC(Cl)(Cl)Cl</smiles> <smiles>FC(Cl)(Cl)Cl</smiles> is A one-carbon compound that is methane in which the hydrogens have been replaced by three chlorine and one fluorine atom. It has the role of NMR solvent . It has the role of NMR chemical shift reference compound . It has the role of environmental contaminant . It has the role of refrigerant .  It is also related to or classified as halomethane  . It is also related to or classified as chlorofluorocarbon .


The molecule <smiles>CSC1=CC=C(C=C1)C=C(C#N)C(=O)NC2CCCCC2</smiles> <smiles>CSC1=CC=C(C=C1)C=C(C#N)C(=O)NC2CCCCC2</smiles> is 2-cyano-N-cyclohexyl-3-[4-(methylthio)phenyl]-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>C1=CC2=C(C=CC(=C2C=C1C(=O)O)O)O</smiles> is a naphthalenediol that is naphthalene-1,4-diol bering a carboxy substituent at position 6. It is a monocarboxylic acid, a member of naphthalenediols and a naphthohydroquinone. It is a conjugate acid of a 1,4-dihydroxy-6-naphthoate.


The molecule <smiles>CC1=CC(=CC=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)C</smiles> is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine. It has a role as a dopamine agonist. It is a benzazepine, a member of catechols, a tertiary amino compound and an organochlorine compound. It is a conjugate base of a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).


The molecule <smiles>[H][C@@]12C[C@@H]3N(CC[C@]33[C@@H](Nc4ccccc34)[C@@H]1C)C[C@H]2CC</smiles> <smiles>[H][C@@]12C[C@@H]3N(CC[C@]33[C@@H](Nc4ccccc34)[C@@H]1C)C[C@H]2CC</smiles> is curan. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@]2(C(=O)N[C@H]3CC4=CC=CC=C4)OC(=O)C/C=C(/C1=O)\\C)C)C</smiles> is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a gamma-lactam, a cyclic ketone, a cytochalasan alkaloid, an enone, a macrolide and an organic heterotricyclic compound.


The molecule <smiles>CC\C(c1ccccc1)=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1</smiles> <smiles>CC\C(c1ccccc1)=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1</smiles> is A tertiary amino compound that is tamoxifen in which the phenyl group which is in a Z- relationship to the ethyl substituent is hydroxylated at the para- position. It is the active metabolite of tamoxifen. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of estrogen receptor antagonist . Its functional parent is tamoxifen . It is also related to or classified as phenols  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)NNC(=O)C1=CC=NC=C1</smiles> is a carbohydrazide resulting from the formal condensation of the carboxy group of isonicotinic acid with hydrazine and subsequent acetylation of the monosubstituted nitrogen atom. It has a role as a metabolite. It derives from an isoniazide.


The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)C[C@@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\c1ccccc1)C(C)C</smiles> <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)C[C@@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\c1ccccc1)C(C)C</smiles> is Turnagainolide A. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>O=C(N[C@@H](CC(C)C)C([O-])=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(N[C@@H](CC(C)C)C([O-])=O)CCCCCCCCCCCCCCCCC</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-stearoyl-L-leucine, 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-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>[H][C@]12[C@H](O)C(=O)C3=C(CC[C@H](C3)C(=C)C=O)[C@]1(C)CC[C@@H](O)C2(C)C</smiles> <smiles>[H][C@]12[C@H](O)C(=O)C3=C(CC[C@H](C3)C(=C)C=O)[C@]1(C)CC[C@@H](O)C2(C)C</smiles> is Eriocasin B, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC</smiles> is a glycerophosphoinositol phosphate having a 1-O,2-O-dioctanoyl-sn-glycero-3-phospho moiety attached at the 1-position of 1D-myo-inositol 4,5-bis(phosphate). It is a glycerophosphoinositol phosphate and an octanoate ester.


The molecule <smiles>[H][C@]12[C@H](CC[C@@]3(C)[C@@H]4CC[C@@]5(CCC[C@@]5([H])[C@]13CCC)N2C4)C(C)C</smiles> <smiles>[H][C@]12[C@H](CC[C@@]3(C)[C@@H]4CC[C@@]5(CCC[C@@]5([H])[C@]13CCC)N2C4)C(C)C</smiles> is A tetracyclic terpene alkaloid and the parent compound of the daphnane subgroup of the squalene-derived Daphniphyllium alkaloids. It is also related to or classified as diterpene alkaloid , terpene alkaloid fundamental parent .


The molecule <smiles>[H]C(=Cc1ccccc1O)C([O-])=O</smiles> <smiles>[H]C(=Cc1ccccc1O)C([O-])=O</smiles> is A coumarate that is the conjugate base of 2-coumaric acid. It has the role of plant metabolite . It is also related to or classified as coumarate .


The molecule <smiles>CC[C@@H]1CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C</smiles> is a monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several species of Tabernaemontana. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a methyl ester, an organic heterotetracyclic compound and an alkaloid ester.


The molecule <smiles>N[C@@H](CC1=CC(=O)C(O)=CC1=O)C(O)=O</smiles> <smiles>N[C@@H](CC1=CC(=O)C(O)=CC1=O)C(O)=O</smiles> is A topaquinone that has S configuration. It is also related to or classified as topaquinone  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)N)O)O)N)O)O)O</smiles> is an amino disaccharide consisting of 2-amino-2-deoxy-alpha-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a primary amino compound. It derives from an alpha-D-glucosamine and a 2-amino-2-deoxy-D-glucopyranose.


The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C)(C)O[C@@](CC=C(C)C(O)=O)(C1=O)[C@]31Oc3c(CC=C(C)C)c4O[C@](C)(CCC=C(C)C)C=Cc4c(O)c3C(=O)C1=C2</smiles> <smiles>[H][C@@]12C[C@@]3([H])C(C)(C)O[C@@](CC=C(C)C(O)=O)(C1=O)[C@]31Oc3c(CC=C(C)C)c4O[C@](C)(CCC=C(C)C)C=Cc4c(O)c3C(=O)C1=C2</smiles> is (-)-gambogic acid. It has the role of metabolite . It is also related to or classified as pyranoxanthones .


The molecule <smiles>CN(C)C1=CC=C2C(C3=CC(=CC=C3)[N+]([O-])=O)C(C#N)=C(N)OC2=C1</smiles> <smiles>CN(C)C1=CC=C2C(C3=CC(=CC=C3)[N+]([O-])=O)C(C#N)=C(N)OC2=C1</smiles> is A member of the class of chromenes that is 4H-chromene substituted by amino, cyano, 3-nitrophenyl, and dimethylamino groups at positions 2, 3, 4 and 7, respectively. It exhibits anti-cancer activity. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as nitrile  . It is also related to or classified as benzenes , C-nitro compound , aminochromene , primary amino compound , tertiary amino compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CCC(=O)C4)C</smiles> is an androstanoid that is androst-5-ene bearing two oxo substituents at positions 3 and 17. It is an androstanoid, a 3-oxo-Delta(5)-steroid and a 17-oxo steroid.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS([O-])(=O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS([O-])(=O)=O</smiles> is conjugate base of 5beta-scymnol sulfate. It is also related to or classified as steroid sulfate oxoanion .