The molecule <smiles>[H][C@]12Cc3c(O[C@]1(C)CC[C@@]1(O)C(C)(C)C(=O)CC[C@]21C)cc(oc3=O)-c1ccc(OC)cc1</smiles> <smiles>[H][C@]12Cc3c(O[C@]1(C)CC[C@@]1(O)C(C)(C)C(=O)CC[C@]21C)cc(oc3=O)-c1ccc(OC)cc1</smiles> is an organic heterotetracyclic compound that is 4,4,6a,12b-tetramethyl-1,4a,5,6,6a,12,12a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,11(4H)-dione substituted at position 4a by a hydroxy and and at position 9 by 4-methoxyphenyl group (the 4aS,6aR,12aR,12bR stereoisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has the role of antimicrobial agent . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of Penicillium metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as aromatic ether , organic heterotetracyclic compound , cyclic ketone .


The molecule <smiles>[H]C(=O)CCC[C@H](NC(C)=O)C(O)=O</smiles> <smiles>[H]C(=O)CCC[C@H](NC(C)=O)C(O)=O</smiles> is an N-acetyl-L-amino acid, where the amino acid is L-2-aminoadipic acid (6-oxo-L-norleucine). It is a conjugate acid of N-acetyl-L-2-aminoadipate semialdehyde . It is also related to or classified as N-acetyl-L-amino acid .


The molecule <smiles>CCN(C[C@@H]1[C@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)C3CC3</smiles> <smiles>CCN(C[C@@H]1[C@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)C3CC3</smiles> is N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]cyclopropanecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)S/C(=N\\S(=O)(=O)O)/CCC=CS(=O)C)O)O)O</smiles> is a glucosinolic acid that is glucoraphenin in which the hydroxy hydrogen at position 6 on the glucose fragment has been replaced by a sinapoyl group. It has a role as an Arabidopsis thaliana metabolite. It is a glucosinolic acid, a sulfoxide and a cinnamate ester. It derives from a glucoraphenin and a trans-sinapic acid.


The molecule <smiles>Cl.O=C(O)C(=NC1C(OC(OC2C(O)C(O)C(O)C(C2O)O)C(C1)N)C)N</smiles> <smiles>Cl.O=C(O)C(=NC1C(OC(OC2C(O)C(O)C(O)C(C2O)O)C(C1)N)C)N</smiles> is Kasugamycin hydrochloride. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl</smiles> <smiles>ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl</smiles> is chlordane. It has the role of GABA-gated chloride channel antagonist . It has the role of persistent organic pollutant . It is also related to or classified as cyclodiene organochlorine insecticide .


The molecule <smiles>CC1CCC(CC1)NC(=O)N(CCCl)N=O</smiles> is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-methylcyclohexyl group. It has a role as an antineoplastic agent, a carcinogenic agent and an alkylating agent. It is an organochlorine compound and a member of N-nitrosoureas.


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)CCC[N+](C)(C)C</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)CCC[N+](C)(C)C</smiles> is A triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of gamma-butyrobetainyl-CoA. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1</smiles> <smiles>COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1</smiles> is an organic heterotetracyclic compound that is 4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione substituted by a 4-methoxyphenyl group at position 9 (the 4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has the role of antimicrobial agent . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of Penicillium metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as enone  . It is also related to or classified as aromatic ether , organic heterotetracyclic compound .


The molecule <smiles>CC1=C(C(=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)OC)C)O</smiles> is a monohydroxyflavone that is flavone substituted by a hydroxy group at position 7, a methoxy group at position 5 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a monohydroxyflavone and a monomethoxyflavone. It derives from a flavone.


The molecule <smiles>Cc1cnc2ccccc2c1</smiles> <smiles>Cc1cnc2ccccc2c1</smiles> is 3-methylquinoline. It has the role of xenobiotic . It is also related to or classified as methylquinoline .


The molecule <smiles>C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C</smiles> is a 3-oxo steroid that is cholestan-3-one having double bonds at positions 1, 4 and 22. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a metabolite. It is a cholestanoid, a 3-oxo-Delta(4) steroid and a 3-oxo-Delta(1) steroid.


The molecule <smiles>CCCCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)NC(=O)CC2=CC=CC=C2</smiles> is an amide formed between benzylpenicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from a benzylpenicillin.


The molecule <smiles>[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC(C)=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC</smiles> <smiles>[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC(C)=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC</smiles> is an acetate ester obtained by acetylation of the O-14 position of browniine. Its functional parent is browniine . It is also related to or classified as acetate ester  .


The molecule <smiles>[H]C(=O)CCC[C@H](NC(C)=O)C([O-])=O</smiles> <smiles>[H]C(=O)CCC[C@H](NC(C)=O)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of the carboxy group of N-acetyl-L-2-aminoadipic semialdehyde; major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>COc1ccc(cc1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1</smiles> <smiles>COc1ccc(cc1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1</smiles> is an organic heterotetracyclic compound that is 4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione substituted by 3,4-dimethoxyphenyl group at position 9 (the 4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of Penicillium metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as enone  . It is also related to or classified as aromatic ether , organic heterotetracyclic compound .


The molecule <smiles>S(=O)(=O)(O)O.S(=O)(=O)(O)O.O1C(OC2C(O)C(OC3OCC(O)(C)C(C3O)NC)C(N)CC2N)C(N)C(O)C(C1C(O)C)O</smiles> <smiles>S(=O)(=O)(O)O.S(=O)(=O)(O)O.O1C(OC2C(O)C(OC3OCC(O)(C)C(C3O)NC)C(N)CC2N)C(N)C(O)C(C1C(O)C)O</smiles> is Geneticin sulfate. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\\F)\\C(=O)O</smiles> is a fluorotelomer that is oct-2-enoic acid substituted by fluoro groups at positions 3, 4, 4, 5, 5,6, 6, 7, 7, 8, 8 and 8 respectively. It has a role as a xenobiotic and a persistent organic pollutant. It is a fluorotelomer and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>CN1C=C(N=C1)CC(C(=O)O)N</smiles> is a methylhistidine in which the methyl group is located at N-1. It has a role as a human urinary metabolite. It is a non-proteinogenic alpha-amino acid and a methylhistidine. It is a tautomer of a 1-methylhistidine zwitterion.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=COC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is genistein attached to alpha-L-6-deoxy-talopyranosyl residues at positions 7 and 4' respectively. Isolated from Kitasatospora kifunensis, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a glycosyloxyisoflavone and a hydroxyisoflavone. It derives from a genistein.


The molecule <smiles>CCCC[C@H](C)[C@@H](O)CC(O)=O</smiles> <smiles>CCCC[C@H](C)[C@@H](O)CC(O)=O</smiles> is A hydroxy fatty acid that is caprylic (octanoic) acid substituted at positions 3 and 4 by hydroxy and methyl grous respectively. Its functional parent is octanoic acid .   It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as hydroxy fatty acid , branched-chain fatty acid .


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


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4</smiles> is LSM-42218. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1OC(C2=C(C3=CC=CC=C3)C=C(O)C=4C2=CC=CC4O)=CC(=C1)O</smiles> <smiles>O=C1OC(C2=C(C3=CC=CC=C3)C=C(O)C=4C2=CC=CC4O)=CC(=C1)O</smiles> is Wailupemycin G. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]3O)CO)O)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]3O)CO)O)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> is [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>CC(C)(C)C[C@@H]1[C@]2([C@H]([C@@H](N1)C(=O)NCCN3CCOCC3)C4=C(C(=CC=C4)Cl)F)C5=C(C=C(C=C5)Cl)NC2=O</smiles> is an azaspiro compound resulting from the formal fusion of position 3 of 6-chloro-oxindole with position 3 of (2R,3SS5S)-3-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[2-(morpholin-4-yl)ethyl]pyrrolidine-2-carboxamide. It is a potent inhibitor of the MDM2-p53 interaction. It has a role as an apoptosis inducer. It is an azaspiro compound, a member of morpholines, a member of oxindoles, a member of pyrrolidines, a member of monochlorobenzenes, a member of monofluorobenzenes and a secondary carboxamide.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC(=O)O)C(C#N)N</smiles> is a gamma-amino acid that is GABA in which one of the hydrogens at position 4 is replaced by a cyano group. It is a gamma-amino acid, a monocarboxylic acid and an aliphatic nitrile. It derives from a butyric acid.


The molecule <smiles>CC[C@@H](C)[C@H](C(=O)O)[NH3+]</smiles> is the D-enantiomer of isoleucinium. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is a conjugate acid of a D-isoleucine. It is an enantiomer of a L-isoleucinium.


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3. It is also related to or classified as an L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(6-)  . It is also related to or classified as lipid A oxoanion .


The molecule <smiles>S1S[C@@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@H]6[C@@]7(O)C[C@]5(C4=O)S[C@H]7C=C[C@@H]6O)C[C@H]3C(C2)=O</smiles> <smiles>S1S[C@@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@H]6[C@@]7(O)C[C@]5(C4=O)S[C@H]7C=C[C@@H]6O)C[C@H]3C(C2)=O</smiles> is Amphiepicoccin I. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1</smiles> <smiles>CCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1</smiles> is A 19-membered cyclodepsipeptide that is isolated from the fermentation broth of marine actinomycete Salinispora arenicola; it has been found to block tumour necrosis factor (TNF)-induced activation of NFkappaB-Luc human embryonic kidney cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is (3S,4S)-3-hydroxy-4-methyloctanoic acid . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as macrocycle  .


The molecule <smiles>CC1=C(C(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)Cl</smiles> is a benzochromenone that is 6H-benzo[c]chromen-6-one which is substituted by a methyl group at position 1, chloro group at position 2, hydroxy groups at positions positions 3 and 7, and by a methoxy group at position 9. It has a role as an antifungal agent, a fungal metabolite and an antimicrobial agent. It is a benzochromenone, an aromatic ether, an organic hydroxy compound, a delta-lactone and an organochlorine compound. It derives from a 6H-dibenzo[b,d]pyran-6-one.


The molecule <smiles>[H][C@@]1(CC\C(C)=C\CC\C(C)=C\CC2=C(O)C=C(C)OC2=O)C(=C)CC[C@H](O)C1(C)C</smiles> <smiles>[H][C@@]1(CC\C(C)=C\CC\C(C)=C\CC2=C(O)C=C(C)OC2=O)C(=C)CC[C@H](O)C1(C)C</smiles> is A meroterpenoid with formula C26H38O4. It is a fungal metabolite produced by Neosartorya fischeri FO-5897. It has the role of EC 1.3.1.6 (fumarate reductase (NADH)) inhibitor . It has the role of antibacterial agent . It has the role of Aspergillus metabolite . It is also related to or classified as meroterpenoid , heteroaryl hydroxy compound , 2-pyranones , olefinic compound .


The molecule <smiles>C[NH+]1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O</smiles> is the conjugate acid of codeine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a codeine.


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a trisaccharide that is alpha-L-arabinopyranose which has been glycosylated at positions 2 and 3 by alpha-L-arabinopyranosyl and beta-D-glucopyrnaosyl groups, respectively. It derives from a 3-O-beta-D-Glcp-(1->3)-alpha-L-Arap.


The molecule <smiles>S1C(=NC(=C1C2=CC=C(OC)C=C2)C3=CC=C(OC)C=C3)C=4N(C=CC4)CC(=O)O</smiles> <smiles>S1C(=NC(=C1C2=CC=C(OC)C=C2)C3=CC=C(OC)C=C3)C=4N(C=CC4)CC(=O)O</smiles> is Desethyl KBT-3022. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>CCCCCC[C@H](C)[C@@H](O)CC(O)=O</smiles> <smiles>CCCCCC[C@H](C)[C@@H](O)CC(O)=O</smiles> is A 3-hydroxy monocarboxylic acid that is 3-hydroxydecanoic acid substituted by a methyl group at position 4 (the 3S,4S stereoisomer). Its functional parent is decanoic acid .    It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as hydroxy fatty acid , branched-chain fatty acid , 3-hydroxy monocarboxylic acid .


The molecule <smiles>O(C=1C=C(CCCCC(O)=O)C=CC1O)C</smiles> <smiles>O(C=1C=C(CCCCC(O)=O)C=CC1O)C</smiles> is 5-(4-hydroxy-3-methoxyphenyl)pentanoic acid. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[C@H]1([C@H](C([C@@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 2, 3, 4, 5 and 6 as well as a diphospho group at position 1. It is a myo-inositol pentakisphosphate and a diphosphoinositol polyphosphate. It derives from a myo-inositol. It is a conjugate acid of a 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate(13-).


The molecule <smiles>CC(=O)N1[C@@H]([C@H](C12CN(C2)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> <smiles>CC(=O)N1[C@@H]([C@H](C12CN(C2)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3R)-6-(benzenesulfonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC(=C(C=C1CCO)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O</smiles> is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-hydroxyethyl)-2-hydroxyphenyl group at position 7. A minor component of LAC dye together with laccaic acids A, C and D It has a role as an animal metabolite and a dye. It is an oxo dicarboxylic acid, a polyphenol, a tetrahydroxyanthraquinone and a primary alcohol.


The molecule <smiles>CC(C)OC(=O)Nc1cccc(Cl)c1</smiles> <smiles>CC(C)OC(=O)Nc1cccc(Cl)c1</smiles> is A carbamate ester that is the isopropyl ester of 3-chlorophenylcarbamic acid. It has the role of herbicide . It has the role of plant growth retardant . It is also related to or classified as carbamate ester , monochlorobenzenes , benzenes .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which both phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)(3-).


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanin cation comprising cyanidin(1+) having a beta-D-glucopyranuronosyl-(1->2)-beta-D-glucopyranosyl residue attached at the 3-position. Its functional parent is cyanidin cation . It is a conjugate acid of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  .


The molecule <smiles>CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1</smiles> <smiles>CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1</smiles> is A 19-membered cyclodepsipeptide consisting of a 3-hydroxy-4-methyldecanoyl moiety linked to the peptide sequence of 5 amino acids. Isolated from the fermentation broth of marine actinomycete Salinispora arenicola, it has been found to block tumour necrosis factor (TNF)-induced activation of NFkappaB-Luc human embryonic kidney cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is (3S,4S)-3-hydroxy-4-methyldecanoic acid . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as macrocycle  .


The molecule <smiles>O=C1C(C=2C(=O)C=C(O)C=3C2C=C4OC(C)=CC(=C4C3O)O)=C5C(=C(O)C6=C(O)C=C(OC6=C5)CC(=O)C)C(=C1)O</smiles> <smiles>O=C1C(C=2C(=O)C=C(O)C=3C2C=C4OC(C)=CC(=C4C3O)O)=C5C(=C(O)C6=C(O)C=C(OC6=C5)CC(=O)C)C(=C1)O</smiles> is Hypochromin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCOC1=NN2C(=C(C=N2)C3=NC(=NC=C3)NC4=CC=CC=C4)C=C1</smiles> is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-anilinopyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is a pyrazolopyridazine, an aromatic ether, an aminopyrimidine and a substituted aniline.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)[O-])CCC4=C[C@H](CC[C@]34C)OS(=O)(=O)[O-]</smiles> is a 4-androstene-3beta,17beta-diol disulfate anion obtained by deprotonation of both sulfo groups of 4-androstene-3beta,17beta-diol disulfate. It is a conjugate base of a 4-androstene-3beta,17beta-diol disulfate.


The molecule <smiles>CCCC1=C(C(=CC=C1)O)O</smiles> is a member of the class of catechols that is catechol which is substituted by a propyl group at position 3. It is a chemical component in tobacco. It has a role as a bacterial xenobiotic metabolite.


The molecule <smiles>CS(=O)(=O)C1=CC=CC(=C1)C[C@@H](C(=O)O)NC(=O)C2=C(C=C3CN(CCC3=C2Cl)C(=O)C4=CC5=C(C=C4)C=CO5)Cl</smiles> is an N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of N-[2-(1-benzofuran-6-carbonyl)]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid with the amino group of 3-(methanesulfonyl)-L-phenylalanine. Used for treatment of keratoconjunctivitis sicca (dry eye syndrome). It has a role as an anti-inflammatory drug and a lymphocyte function-associated antigen-1 antagonist. It is a L-phenylalanine derivative, a sulfone, a N-acyl-L-alpha-amino acid, a member of isoquinolines and a member of 1-benzofurans.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)[O-])N)O)O)N</smiles> is a L-alpha-amino acid anion obtained by deprotonation of S-adenosyl-L-homocysteine. It has a role as a fundamental metabolite. It is a conjugate base of a S-adenosyl-L-homocysteine.


The molecule <smiles>CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(N)nc1=O)NC(C)=O)C(N)=N</smiles> <smiles>CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(N)nc1=O)NC(C)=O)C(N)=N</smiles> is A member of the class of blasticidins that is blasticidin S in which the side-chain amino group is acetylated. Its functional parent is blasticidin S .   It is also related to or classified as acetamide  . It is also related to or classified as blasticidin , guanidines , oxacycle .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3. It is also related to or classified as an L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(6-)  . It is also related to or classified as lipid A oxoanion .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCc1cc(O)cc(O)c1O</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCc1cc(O)cc(O)c1O</smiles> is A benzenetriol that is benzene-1,2,4-triol substituted by a (8Z,11Z)-heptadeca-8,11-dien-1-yl moiety at position 6. It is also related to or classified as benzenetriol .


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


The molecule <smiles>C(C[C@@H](C(=O)[O-])NC(=O)C[C@@H](C(=O)[O-])[NH3+])C[NH+]=C(N)N</smiles> is a dipeptide zwitterion obtained by transfer of two protons from the carboxy to the amino and guanidino groups of beta-Asp-Arg; major species at pH 7.3. It is a tautomer of a beta-Asp-Arg.


The molecule <smiles>CC(=O)N[C@@H](CCCC(=O)C(=O)O)C(=O)O</smiles> is an oxo dicarboxylic acid and a N-acyl-amino acid. It derives from a (S)-2-amino-6-oxopimelic acid. It is a conjugate acid of a (S)-2-acetamido-6-oxopimelate(2-).


The molecule <smiles>[H][C@]12CC=C(N1C(=O)C2)C(O)=O</smiles> <smiles>[H][C@]12CC=C(N1C(=O)C2)C(O)=O</smiles> is A carbapenemcarboxylic acid that is the 3-carboxy derivative of 2,3-didehydro-1-carbapenam. It is a conjugate acid of (5R)-carbapenem-3-carboxylate . It is also related to or classified as carbapenemcarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C</smiles> is 1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCc1cc(O)cc(O)c1OC(C)=O</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCc1cc(O)cc(O)c1OC(C)=O</smiles> is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of radical scavenger . Its functional parent is 6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol .  It is also related to or classified as acetate ester  . It is also related to or classified as resorcinols .


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC4)[C@@H]5[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C5C2)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC4)[C@@H]5[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C5C2)C</smiles> is Graphiumin C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CO)N(CCO)CC(=O)O</smiles> is a bicine that is a Good's buffer substance, pKa = 8.35 at 20 ℃. It is a conjugate acid of a [bis(2-hydroxyethyl)amino]acetate. It is a tautomer of a [bis(2-hydroxyethyl)ammonio]acetate.


The molecule <smiles>C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12</smiles> <smiles>C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12</smiles> is Bolasterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3C[C@H]([C@@H](O[C@@H]3CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamideo-2,3-dideoxy-beta-D-xylo-hexopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide and a member of acetamides.


The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O</smiles> is an organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>OC(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1</smiles> <smiles>OC(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1</smiles> is A secondary alcohol that is diphenylmethanol which carries chloro groups at positions 4 and 4'. It is a metabolite of the insecticide DDT. It has the role of bacterial xenobiotic metabolite . Its functional parent is diphenylmethanol .  It is also related to or classified as secondary alcohol  . It is also related to or classified as benzyl alcohols , monochlorobenzenes .


The molecule <smiles>S1C(=NC(=C1)C(=O)O)[C@H](C=CC=CC(C)C)C</smiles> <smiles>S1C(=NC(=C1)C(=O)O)[C@H](C=CC=CC(C)C)C</smiles> is Myxothiazol S2. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(O2)SCC(=O)O</smiles> is a member of 1,3,4-oxadiazoles, a member of furans and a C-nitro compound. It derives from an acetic acid.


The molecule <smiles>CCCCCC\C=C/CCCCCCCc1cc(O)cc(O)c1O</smiles> <smiles>CCCCCC\C=C/CCCCCCCc1cc(O)cc(O)c1O</smiles> is A benzenetriol that is benzene-1,2,4-triol substituted by a (8Z)-pentadec-8-en-1-yl group at position 6. It is also related to or classified as benzenetriol .


The molecule <smiles>CC(=O)N[C@H]1[C@H](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](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](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](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino tetrasaccharide consisting of a beta-D-xylofuranose residue, a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2), (1->4) and (1->4) glycosidic bonds. It is also related to or classified as acetamides , amino tetrasaccharide .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O</smiles> is an  3-oxo-Delta(1),Delta(4)-steroid substituted by an oxo group at position 3 and a beta-hydroxy group at position 17. It is an  anabolic androgenic steroid that has been developed for veterinary use. It is also related to or classified as 17beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as anabolic androgenic steroid .


The molecule <smiles>CN(C)\C=N\c1ccc(Cl)cc1C</smiles> <smiles>CN(C)\C=N\c1ccc(Cl)cc1C</smiles> is chlordimeform. It has the role of antifeedant . It is also related to or classified as carboxamidine  . It is also related to or classified as formamidine insecticide , formamidine acaricide , monochlorobenzenes .


The molecule <smiles>CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl</smiles> <smiles>CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl</smiles> is an  organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group. It has the role of acaricide . It has the role of insecticide . It has the role of agrochemical . It has the role of xenobiotic . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of environmental contaminant . It is also related to or classified as organic thiophosphate , chloropyridine .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)C(=O)O)N</smiles> is a 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehydic hydrogen is replaced by a 2-aminophenyl group. It has a role as a bacterial xenobiotic metabolite. It is a 2-oxo monocarboxylic acid and a substituted aniline. It derives from a glyoxylic acid. It is a conjugate acid of a 2-aminophenylglyoxylate.


The molecule <smiles>CCCCCC/C=C/CCC/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,11E)-octadecadienoic acid. It is a conjugate acid of a (6Z,11E)-octadecadienoyl-CoA(4-).


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]1CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C([O-])=O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]1CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C([O-])=O</smiles> is an organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>CCCCCC\C=C/CCCCCCCc1cc(O)cc(O)c1OC(C)=O</smiles> <smiles>CCCCCC\C=C/CCCCCCCc1cc(O)cc(O)c1OC(C)=O</smiles> is an acetate ester obtained from the formal condensation of  acetic acid with the hydroxy group at position 1 of 6-[(8Z)-pentadec-8-en-1-yl]benzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of radical scavenger . Its functional parent is 6-[(8Z)-pentadec-8-en-1-yl]benzene-1,2,4-triol .  It is also related to or classified as acetate ester  . It is also related to or classified as resorcinols .


The molecule <smiles>O=C1C2=C(O)C3=C4O[C@@]5(O)[C@](O)([C@](O)(C(OC)OC)O[C@H]5[C@H](C4=C(C)C=C3C(=C2[C@@H](OC6OC(C(OC(=O)C)C(C6)(O)C)C)C[C@@H]1O)OC)O)CO</smiles> <smiles>O=C1C2=C(O)C3=C4O[C@@]5(O)[C@](O)([C@](O)(C(OC)OC)O[C@H]5[C@H](C4=C(C)C=C3C(=C2[C@@H](OC6OC(C(OC(=O)C)C(C6)(O)C)C)C[C@@H]1O)OC)O)CO</smiles> is Trioxacarcin E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC3=CN=CN3)N</smiles> is an L-histidine derivative that is the amide obtained by formal condensation of the carboxy group of L-histidine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-histidine derivative.


The molecule <smiles>O1C(C1C/C=C/CC)C/C=C/CCCCCCCC(OC)=O</smiles> <smiles>O1C(C1C/C=C/CC)C/C=C/CCCCCCCC(OC)=O</smiles> is methyl 12,13-epoxy-9,15-octadecadienoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>[C@]12([C@](C([C@@H](O)CC1)(C)C)(CC(=O)[C@@]3([C@@]2(CC\C(\[C@@H]3C)=C/C(OCCN(C)C)=O)[H])[H])[H])C</smiles> <smiles>[C@]12([C@](C([C@@H](O)CC1)(C)C)(CC(=O)[C@@]3([C@@]2(CC\C(\[C@@H]3C)=C/C(OCCN(C)C)=O)[H])[H])[H])C</smiles> is A tricyclic diterpenoid isolated from several plant species of the genus Erythrophleum. It has the role of antihypertensive agent . It has the role of local anaesthetic . It has the role of cardiotonic drug . It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . It has the role of poison . It has the role of plant metabolite .   It is also related to or classified as enoate ester  . It is also related to or classified as organic hydroxy compound , tertiary amino compound , tricyclic diterpenoid .


The molecule <smiles>C/C(=N\\[NH+]=C(N)N)/C=[NH+]/N=C(N)N</smiles> is a guanidinium ion obtained by protonation of the two imino nitrogens of mitoguazone; major species at pH 7.3. It is a conjugate acid of a mitoguazone.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is A phosphatidylcholine where the phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl). It is also related to or classified as phosphatidylcholine  .


The molecule <smiles>C1=CC2=C(C=C1O)C(=CN2)CCN</smiles> is a primary amino compound that is the 5-hydroxy derivative of tryptamine. It has a role as a human metabolite, a mouse metabolite and a neurotransmitter. It is a monoamine molecular messenger, a primary amino compound, a member of phenols, a member of hydroxyindoles and a member of tryptamines. It derives from a tryptamine. It is a conjugate base of a serotonin(1+).


The molecule <smiles>CCCCCCC(C/C=C/CCCCCCCC(=O)[O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 12-phosphonooxy-(9E)-octadecenoic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a (9E)-12-(phosphonooxy)octadecenoic acid.


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=CC4)[C@@H]5[C@@H](O)C=COC=C5C2)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=CC4)[C@@H]5[C@@H](O)C=COC=C5C2)C</smiles> is (1R,4S,5S,11R,14S,15S)-5,15-dihydroxy-1,11-bis(methylsulanyl)-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CCN(C[C@@H]1[C@H]([C@@H](N1CC2=CN=CC=C2)CO)C3=CC=C(C=C3)C=CC)C(=O)C</smiles> <smiles>CCN(C[C@@H]1[C@H]([C@@H](N1CC2=CN=CC=C2)CO)C3=CC=C(C=C3)C=CC)C(=O)C</smiles> is LSM-42173. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCCC(C)CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CO</smiles> is a member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated and one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has a role as a bacterial metabolite. It is a member of menaquinones and a primary allylic alcohol. It derives from a menaquinone-9.


The molecule <smiles>CCCCCCCCCCCCCCCc1cc(O)cc(O)c1O</smiles> <smiles>CCCCCCCCCCCCCCCc1cc(O)cc(O)c1O</smiles> is A benzenetriol that is benzene-1,2,4-triol substituted by a pentadecyl group at position 6. It is also related to or classified as benzenetriol .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)CC4=CC=C(C=C4)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)CC4=CC=C(C=C4)F</smiles> is LSM-42223. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>Cc1ccc2nc3sc(=O)sc3nc2c1</smiles> <smiles>Cc1ccc2nc3sc(=O)sc3nc2c1</smiles> is A dithioloquinoxaline that results from the formal condensation of 6-methylquinoxaline-2,3-dithiol with phosgene. It has been used as a fungicide and acaricide for the control of mites and powdery mildew on citrus, vegetables, and walnuts, but is not approved for use in the EU. It has the role of agrochemical . It is also related to or classified as quinoxaline antifungal agent , quinoxaline acaricide , dithioloquinoxaline .


The molecule <smiles>C1=CC(=C(C=C1O)C(=O)O)C(=O)O</smiles> is a benzenedicarboxylic acid that is phthalic acid in which the hydrogen at position 4 is substituted by a hydroxy group. It is a benzenedicarboxylic acid and a member of phenols. It derives from a phthalic acid.


The molecule <smiles>CC(=O)NCCCCNC(N)=N</smiles> <smiles>CC(=O)NCCCCNC(N)=N</smiles> is A member of the class of guanidines that is agmatine acetylated at the N4-position. Its functional parent is agmatine .  It is also related to or classified as acetamide  . It is also related to or classified as guanidines .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC/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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,8Z,11Z,14Z,17Z)-icosapentaenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-).


The molecule <smiles>CC(=O)NCCS(=O)(=O)O</smiles> is an amino sulfonic acid that is taurine substituted by an acetyl group at the N atom. It has a role as a human urinary metabolite and a human blood serum metabolite. It is a member of acetamides and an organosulfonic acid. It derives from a taurine. It is a conjugate acid of an acetyltaurine(1-).


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


The molecule <smiles>O=C(/C=C(/C(=O)O)\C=C(\C(O)=O)/O)O</smiles> <smiles>O=C(/C=C(/C(=O)O)\C=C(\C(O)=O)/O)O</smiles> is A 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid having (2Z,4E)-configuration about the C=C double bonds. It is a conjugate acid of (2Z,4E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-) . It is also related to or classified as 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid  .


The molecule <smiles>CC1=C2C(=CC=C1)C(=O)C(=C(C2=O)C)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a menaquinone whose side-chain contains six isoprene units in an all-trans-configuration and in which the hydrogen at position 8 on the naphthoquinone ring has been replaced by a methyl group.. It has a role as a bacterial metabolite. It is a member of menaquinones and an 8-methylmenaquinone.


The molecule <smiles>CCCCCCCCCCCCCCCc1cc(O)cc(O)c1OC(C)=O</smiles> <smiles>CCCCCCCCCCCCCCCc1cc(O)cc(O)c1OC(C)=O</smiles> is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-pentadecylbenzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of radical scavenger . Its functional parent is 6-pentadecylbenzene-1,2,4-triol .  It is also related to or classified as acetate ester  . It is also related to or classified as resorcinols .


The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC5(CCN(CC5)CC(C)C)N=C1c4c3C2=O</smiles> <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC5(CCN(CC5)CC(C)C)N=C1c4c3C2=O</smiles> is rifabutin. It has the role of antitubercular agent . It is also related to or classified as rifamycins .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O</smiles> is A GDP-sugar having 4-dehydro-6-deoxy-alpha-D-mannose as the sugar portion. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is GDP-alpha-D-mannose . It is a conjugate acid of GDP-4-dehydro-6-deoxy-alpha-D-mannose(2-) . It is also related to or classified as GDP-sugar  .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=CC3=C(C=C2)C(=O)N(C3=O)C4CCC(=O)NC4=O)O</smiles> is a dicarboximide that is thalidomide substituted at position 5 by an ethenyl group, which in turn is substituted by a feruloyl group at position 2. The compound is a hybrid based on the structures of thalidomide and curcumin and has been found to exhibit cytotoxicity against human multiple myeloma cells. It has a role as an antineoplastic agent. It is a dicarboximide, a member of isoindoles, a member of piperidones, an enone, a member of phenols and an aromatic ether. It derives from a thalidomide.


The molecule <smiles>C=1(C(=NC(=C(N1)C)C)C(=[N+]([O-])C(C)(C)C)[H])C</smiles> <smiles>C=1(C(=NC(=C(N1)C)C)C(=[N+]([O-])C(C)(C)C)[H])C</smiles> is A nitrone that is the N-oxido derivative of N-tert-butyl(3,5,6-trimethylpyrazin-2-yl)methanimine. It has the role of platelet aggregation inhibitor . It has the role of neuroprotective agent .  It is also related to or classified as nitrone  . It is also related to or classified as pyrazines .


The molecule <smiles>COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O</smiles> is an indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist and a dopamine receptor D2 antagonist. It derives from a yohimbic acid.


The molecule <smiles>CC(C)C1=C/C=C(C)/CC\C=C(C)\CC\1</smiles> <smiles>CC(C)C1=C/C=C(C)/CC\C=C(C)\CC\1</smiles> is A sesquiterpenoid derived from germacrane by dehydrogenation at the 1,2- 3,4- and 7,8-positions.  It is also related to or classified as sesquiterpene  . It is also related to or classified as germacrene .


The molecule <smiles>COc1cc(OC)c2CC(COc2c1)c1ccc(O)cc1O</smiles> <smiles>COc1cc(OC)c2CC(COc2c1)c1ccc(O)cc1O</smiles> is A hydroxyisoflavan that is isoflavan substituted by hydroxy groups at positions 2' and 4' and methoxy groups at positions 5 and 7 respectively. It has the role of plant metabolite . Its functional parent is isoflavan . It is also related to or classified as hydroxyisoflavans , methoxyisoflavan .


The molecule <smiles>OC(=O)C(=O)CCc1c(O)cc([nH]c1=O)C([O-])=O</smiles> <smiles>OC(=O)C(=O)CCc1c(O)cc([nH]c1=O)C([O-])=O</smiles> is an  oxo carboxylic acid anion that is the conjugate base of 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinic acid. It is also related to or classified as oxo carboxylic acid anion .


The molecule <smiles>C1=C(/C(=C\\CO)/OC1=O)CO</smiles> is a butenolide that is furan-2(5H)-one which is substituted by a hydroxymethyl group at position 4 and a 2-hydroxyethylidene group at position 5 (the 5E isomer). A direct precursor of patulin in cell-free preparations of Penicillium urticae patulin-minus mutants J1 and S11, but not S15. It has a role as a mycotoxin. It is a butenolide and a primary allylic alcohol.


The molecule <smiles>CC[Hg]SC1=CC=CC=C1C(=O)[O-].[Na+]</smiles> is an alkylmercury compound (approximately 49% mercury by weight) used as an antiseptic and antifungal agent. It has a role as a disinfectant, an antifungal drug, an antiseptic drug and a drug allergen. It contains an ethylmercurithiosalicylate.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z)-docosatrienoyl-CoA. It is a conjugate base of a (10Z,13Z,16Z)-docosatrienoyl-CoA.


The molecule <smiles>[H][C@@]1(CC[C@@]([H])([C@@H](N)C1)c1cc(F)c(F)cc1F)N1CCn2c(C1)nnc2C(F)(F)F</smiles> <smiles>[H][C@@]1(CC[C@@]([H])([C@@H](N)C1)c1cc(F)c(F)cc1F)N1CCn2c(C1)nnc2C(F)(F)F</smiles> is A triazolopyrazine that is a rigid cyclohexylamine analogue of sitagliptin. It has the role of EC 3.4.* (hydrolases acting on peptide bond) inhibitor . Its functional parent is sitagliptin . It is also related to or classified as organofluorine compound  . It is also related to or classified as triazolopyrazine .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)OC(=O)C)C(=O)C(=C(O3)C4=CC(=C(C=C4)OC(=O)C)OC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C</smiles> is a quercetin O-glucoside that is the decaacetate ester derivative of petiolaroside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester and a quercetin O-glucoside. It derives from an alpha-L-rhamnopyranose and a petiolaroside.


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


The molecule <smiles>COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> <smiles>COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively.   It is also related to or classified as hydroquinones  . It is also related to or classified as 2-methoxy-5-methyl-6-all-trans-polyprenylhydroquinone , polyprenylhydroquinone .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CC[C@](C)(CO)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CC[C@](C)(CO)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is A hexacyclic triterpenoid that consists of oleanane substituted by hydroxy groups at 3beta, 16alpha and C-30 positions and an oxolane bridge across positions 13 and 28. It is also related to or classified as triol , bridged compound , cyclic ether , hexacyclic triterpenoid .


The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>C1=CC(=CC=C1/C=C\\C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a stilbenoid that is cis-resveratrol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a cis-resveratrol.


The molecule <smiles>OC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1</smiles> <smiles>OC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1</smiles> is A piperidinemonocarboxylic acid that is 4-phenylpiperidine-4-carboxylic acid in which the hydrogen attached to the nitrogen atom is substituted by a 3-cyano-3,3-diphenylpropyl group. It has the role of antidiarrhoeal drug . It is also related to or classified as nitrile  .  It is also related to or classified as tertiary amine  . It is also related to or classified as piperidinemonocarboxylic acid .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C3)C(=O)CC(O4)C5=CC=CC=C5)CO)O)O)O)O)O</smiles> is a flavanone glycoside that is 7-hydroxyflavanone attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is a flavanone glycoside and a disaccharide derivative. It derives from a 7-hydroxyflavanone.


The molecule <smiles>CC1=C(C(=C(C2=C1OC3=C(C2=O)C(=C(C=C3)CC=C(C)C)O)O)CC=C(C)C)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1,3 and 8, prenyl groups at positions 2 and 7, and a methyl group at position 4. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.


The molecule <smiles>O=C1/C(/O[C@]2(CC[C@H]3[C@]([C@@H]2C1)(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)=C\C(=O)C</smiles> <smiles>O=C1/C(/O[C@]2(CC[C@H]3[C@]([C@@H]2C1)(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)=C\C(=O)C</smiles> is Chevalone D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> <smiles>COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-2; an additional methoxy group is also present at C-6.  It is also related to or classified as hydroquinones  . It is also related to or classified as 2-methoxy-6-all-trans-polyprenylhydroquinone .


The molecule <smiles>[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC[C@]35OC[C@@]6(CC[C@](C)(CO)C[C@@]36[H])[C@H](O)C[C@@]45C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC[C@]35OC[C@@]6(CC[C@](C)(CO)C[C@@]36[H])[C@H](O)C[C@@]45C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is (3beta,16alphaalpha)-13,28-epoxyoleanane-3,16,30-triol with a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->4)]-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from Ardisia japonica and exhibits anticancer properties. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is (3beta,16alpha)-13,28-epoxyoleanane-3,16,30-triol . It is also related to or classified as secondary alcohol  . It is also related to or classified as bridged compound , cyclic ether , triterpenoid saponin , trisaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>CC(=CCC/C(=C/C=O)/C)C</smiles> is a monoterpenoid that is (2E,6E)-octa-2,6-dienal substituted by methyl groups at positions 3 and 7. It has a role as a plant metabolite and a volatile oil component. It is an enal, a monoterpenoid and a polyprenal.


The molecule <smiles>CC[N+](=C1C=CC2=C(C(=C(OC2=C1)/C=C/C=C/3\\C(C4=C(N3CCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)CCCC(=O)O)C)C5=CC=CC=C5)CC</smiles> is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.


The molecule <smiles>CN(C)c1ccc2c(-c3ccccc3)c3ccc(cc3oc2c1)=[N+](C)C</smiles> <smiles>CN(C)c1ccc2c(-c3ccccc3)c3ccc(cc3oc2c1)=[N+](C)C</smiles> is an iminium ion that is the 6-dimethylamino derivative of N,N-dimethyl-9-phenyl-3H-xanthen-3-iminium. Used in the form of its chloride salt as a red-orange fluorescent dye. It is also related to or classified as iminium ion .


The molecule <smiles>CC(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A 1-O-acetylmaltose in which the anomeric centre at the reducing end has alpha-configuration. Its functional parent is alpha-maltose . It is also related to or classified as 1-O-acetylmaltose  .


The molecule <smiles>C1=NC(=O)NC(=C1C=O)N</smiles> is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a formyl group. It has a role as a metabolite. It is an aminopyrimidine, a pyrimidone, a nucleobase analogue and a heteroarenecarbaldehyde. It derives from a cytosine.


The molecule <smiles>O=C1OC(=O)C2=C1[C@@H](CC=3C(=O)OC(C3C[C@@H](C2)CC)=O)CCC</smiles> <smiles>O=C1OC(=O)C2=C1[C@@H](CC=3C(=O)OC(C3C[C@@H](C2)CC)=O)CCC</smiles> is Bybetaochlamic acid. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O\C(=C/C(=C\C([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>O\C(=C/C(=C\C([O-])=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of (2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>O[Si]([O-])([O-])[O-]</smiles> is a trivalent inorganic anion obtained by removal of three protons from silicic acid. It is a silicate ion and a trivalent inorganic anion. It is a conjugate base of a dihydrogensilicate(2-). It is a conjugate acid of a silicate(4-).


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)C2(C)C</smiles> is A triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a beta-D-Xylp-(1->2)-beta-D-Glcp-(1->4)-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol . It is also related to or classified as secondary alcohol  . It is also related to or classified as bridged compound , cyclic ether , triterpenoid saponin , trisaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>CCN1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>CCN1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7R,8R)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)(C)C(Br)C(=O)NC(C)(C)c1ccccc1</smiles> <smiles>CC(C)(C)C(Br)C(=O)NC(C)(C)c1ccccc1</smiles> is A monocarboxylic acid amide having a 2-phenylpropan-2-yl substituent attached to the amide nitrogen and a 1-bromo-2,2-dimethylpropyl group attached to the carbonyl carbon. It has the role of herbicide . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organobromine compound  .


The molecule <smiles>OC(C(O)C(O)=O)C(O)=O</smiles> <smiles>OC(C(O)C(O)=O)C(O)=O</smiles> is A tetraric acid that is butanedioic acid substituted by hydroxy groups at positions 2 and 3. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of 3-carboxy-2,3-dihydroxypropanoate . It is also related to or classified as tetraric acid .


The molecule <smiles>CS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC2=CC3=C(C=C2)N=C(C=C3)C4=C(C=CC=C4Cl)Cl)C(=O)O</smiles> is a member of quinolines, a N-acylpiperidine, a sulfonamide, a dichlorobenzene, a N-acyl-L-amino acid and a non-proteinogenic amino acid derivative.


The molecule <smiles>COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl</smiles> <smiles>COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl</smiles> is an organic thiophosphate that is O,O-dimethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group. It has the role of acaricide . It has the role of insecticide . It has the role of agrochemical . It has the role of xenobiotic . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of environmental contaminant . It is also related to or classified as organic thiophosphate , chloropyridine .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/CCCCCCCC)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/CCCCCCCC)[C@H](C)CCCC(C)C</smiles> is the (Z)-stereoisomer of  cholesteryl octadec-9-enoate. It has the role of mouse metabolite . Its functional parent is oleic acid . It is also related to or classified as CE(18:1)  . It is also related to or classified as cholesteryl octadec-9-enoate  .


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)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)O)NC(=O)C)O)O)CO)CO)O)O</smiles> is a linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3), (1->4) and (1->6). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5(C4[C@@](C3=C1)(C[C@H](O)C5)C)C)=O</smiles> <smiles>O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5(C4[C@@](C3=C1)(C[C@H](O)C5)C)C)=O</smiles> is (1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC(=O)CCC(=O)\C=C/C=C(/O)C(O)=O</smiles> <smiles>OC(=O)CCC(=O)\C=C/C=C(/O)C(O)=O</smiles> is A 2-hydroxy-6-oxonona-2,4-dienedioic acid having (2E,4Z)-configuration. It is a conjugate acid of (2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate(2-) . It is also related to or classified as 2-hydroxy-6-oxonona-2,4-dienedioic acid  .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]1O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]1O)C2(C)C</smiles> is A triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-alpha-L-Arap moiety attached at position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol . It is also related to or classified as secondary alcohol  . It is also related to or classified as bridged compound , cyclic ether , triterpenoid saponin , trisaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>O1C(OC2=CC(CCC=3C(O)=CC=CC3)=CC(O)=C2)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC2=CC(CCC=3C(O)=CC=CC3)=CC(O)=C2)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-{3-hydroxy-5-[2-(2-hydroxyphenyl)ethyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C</smiles> is an aromatic ketone that is propiophenone carrying a tert-butylamino group at position 2 and a chloro substituent at position 3 on the phenyl ring. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a secondary amino compound, a member of monochlorobenzenes and an aromatic ketone.


The molecule <smiles>C1CC(C1)C(=O)NC[C@@H]2[C@@H]([C@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> <smiles>C1CC(C1)C(=O)NC[C@@H]2[C@@H]([C@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> is N-[[(2S,3S,4S)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]cyclobutanecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#16. It derives from an oscr#16. It is a conjugate acid of an oscr#16-CoA(4-).


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)c1ccccc1)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)c1ccccc1)[C@H](C)CCCC(C)C</smiles> is cholesta-5,7-dien-3beta-ol benzoate. Its functional parent is cholesta-5,7-dien-3beta-ol . It is also related to or classified as benzoate ester .


The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\\C)\\C)\\C)/C)/C)/C)C</smiles> is an acyclic carotene commonly obtained from tomatoes and other red fruits. It has a role as an antioxidant and a plant metabolite. It contains a carotenoid. psi-end group.


The molecule <smiles>CC(C)=CCc1c(O)ccc(C(=O)[C@H]2[C@@H](CC(C)=C[C@@H]2c2c(O)cc(O)c3c2oc(c(CC=C(C)C)c3=O)-c2ccc(O)cc2O)c2ccc(O)cc2O)c1O</smiles> <smiles>CC(C)=CCc1c(O)ccc(C(=O)[C@H]2[C@@H](CC(C)=C[C@@H]2c2c(O)cc(O)c3c2oc(c(CC=C(C)C)c3=O)-c2ccc(O)cc2O)c2ccc(O)cc2O)c1O</smiles> is A tetrahydroxyflavone isolated from the plant species of the genus Morus. It has the role of plant metabolite .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as resorcinols .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C</smiles> is A triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a beta-D-Glcp-(1->2)-{beta-D-Xylp-(1->2)-[beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)]-beta-D-Glcp-(1->4)}-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol . It is also related to or classified as secondary alcohol  . It is also related to or classified as bridged compound , cyclic ether , triterpenoid saponin , hexasaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>O=C1C2=C(OC(=C1)C3(OC3C4OC4)C)C=5C(=C(O)C=6C(O)C7(C8OC(C(O)C(C8)=O)C)C(C(C6C5)=O)O7)C=C2C</smiles> <smiles>O=C1C2=C(OC(=C1)C3(OC3C4OC4)C)C=5C(=C(O)C=6C(O)C7(C8OC(C(O)C(C8)=O)C)C(C(C6C5)=O)O7)C=C2C</smiles> is Clecarmycin C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-).


The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC=C(C(=C4)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC=C(C(=C4)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O</smiles> is A quercetin O-glycoside that is quercetin carrying two alpha-L-rhamnosyl residues at positions O-3 and O-7. It is a conjugate acid of quercetin 3,7-bis-O-alpha-L-rhamnoside(1-) .   It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as polyphenol , trihydroxyflavone , monosaccharide derivative , quercetin O-glycoside .


The molecule <smiles>CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CCN(CC5)C.Cl</smiles> is a hydrochloride obtained by reaction of GR 127935 with one equivalent of hydrochloric acid. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. It has a role as a serotonergic antagonist. It contains a GR 127935(1+).


The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@H]2[C@@H](CC(O2)CC=O)C)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A metabolite M18 in which the 2-hydroxyethyl substituent of the dioxolane ring has been oxidised to give the corresponding aldehyde. It has a role as a drug metabolite. It is a cyclosporin A derivative, a member of oxolanes and an aldehyde. It derives from a cyclosporin A metabolite M18.


The molecule <smiles>OC(=O)\C=C\C(=O)\C=C/C=C(/O)C(O)=O</smiles> <smiles>OC(=O)\C=C\C(=O)\C=C/C=C(/O)C(O)=O</smiles> is A 2-hydroxy-6-oxonona-2,4,7-trienedioic acid having (2E,4Z,7E)-configuration. It is a conjugate acid of (2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate(2-) . It is also related to or classified as 2-hydroxy-6-oxonona-2,4,7-trienedioic acid  .


The molecule <smiles>CC(C)NC(=O)N1CC2(C1)[C@@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3</smiles> <smiles>CC(C)NC(=O)N1CC2(C1)[C@@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3</smiles> is (2S,3R)-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@H]6[C@@]([C@@]45C)(CC[C@H]7[C@]6([C@H](OC(=O)CC)C[C@H](O7)C(O)(C)C)C)C)C=C2)C[C@@H]8[C@@H]1C(OC8(C)C)(C)C</smiles> <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@H]6[C@@]([C@@]45C)(CC[C@H]7[C@]6([C@H](OC(=O)CC)C[C@H](O7)C(O)(C)C)C)C)C=C2)C[C@@H]8[C@@H]1C(OC8(C)C)(C)C</smiles> is Lolicine-A 11-O-propionate. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is A hexacyclic triterpenoid that consists of oleanane substituted by hydroxy groups at 3beta and 16alpha-position and an oxolane bridge at positions 13 and 28. It is also related to or classified as diol  . It is also related to or classified as bridged compound , cyclic ether , hexacyclic triterpenoid .


The molecule <smiles>CCCCCCCCCCC[C@H](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[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is lipid IVA glycosylated with four 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of a (KDO)4-lipid IVA(8-).


The molecule <smiles>N[C@@H](CCCNC(N)=N)C([O-])=O</smiles> <smiles>N[C@@H](CCCNC(N)=N)C([O-])=O</smiles> is an L-alpha-amino acid anion that is the conjugate base of L-arginine; obtained by deprotonation of the carboxy group. It is also related to or classified as argininate  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C.Cl</smiles> is the hydrochloride salt of mepivacaine. It is used as a local anaesthetic. It has a role as a local anaesthetic. It is a piperidinecarboxamide and a hydrochloride. It derives from a mepivacaine.


The molecule <smiles>C1COCCC1C(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC=CC=C4F)CO)C5=CC=CC=C5</smiles> <smiles>C1COCCC1C(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC=CC=C4F)CO)C5=CC=CC=C5</smiles> is [(2S,3S)-1-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(4-oxanyl)methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCOC(=O)C1=CC=C(C=C1)N=NC2=CC(=C(C=C2)O)CC(=O)O</smiles> is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 4 by an ethoxycarbonyl group, while the other is substituted by a carboxymethyl group at position 3 and a hydroxy group at position 4. It is a potent and selective inhibitor of 15-hydroxyprostaglandin dehydrogenase (15-hydroxy-PGDH). It has a role as an EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor. It is a dicarboxylic acid monoester, an ethyl ester, a member of azobenzenes and a member of phenols.


The molecule <smiles>OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinofuranose. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C</smiles> is A triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a  beta-D-Glcp-(1->2)-{beta-D-Xylp-(1->2)-{beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Glcp-(1->3)}-beta-D-Glcp-(1->4)}-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol . It is also related to or classified as secondary alcohol  . It is also related to or classified as bridged compound , cyclic ether , triterpenoid saponin , heptasaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>O=C1C2=C(O)C3=C(C4=C(O)C=C(CC(=O)C)C=C4CC3)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> <smiles>O=C1C2=C(O)C3=C(C4=C(O)C=C(CC(=O)C)C=C4CC3)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> is Buanquinone. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)O)O)O)O)NC(=O)C)O)O)CO)O)O</smiles> is an amino trisaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues and an alpha-D-galactopyranose residue joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.


The molecule <smiles>COP(=O)(NC(C)=O)SC</smiles> <smiles>COP(=O)(NC(C)=O)SC</smiles> is A  phosphoramide that is  methamidophos in which one of the hydrogens is replaced by an acetyl group. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is methamidophos . It is also related to or classified as phosphoramide , organothiophosphate insecticide , organic thiophosphate , mixed diacylamine .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)C(=O)O)O)O)O)O</smiles> is a glycosylglucopyranuronic acid consisting of alpha-D-xylosyl and D-glucuronic acid residues joined by a (1->3)-linkage. A repeating structure in glycoproteins. It is a carbohydrate acid and a glycosylglucopyranuronic acid.


The molecule <smiles>C[C@H]1CC[C@@H]([C@@H]2[C@]1(CCC(=C2)C)O)C(C)C</smiles> is a carbobicyclic compound that is cis-decalin substituted by a propan-2-yl group at position 1, methyl groups at position 4 and 7, and a hydroxy group at position 4a, and containing a double bond between positions 7 and 8 (the 1R,4S,4aR,8aS diastereoisomer). It is a carbobicyclic compound, a sesquiterpenoid, a tertiary alcohol and a member of octahydronaphthalenes.


The molecule <smiles>O[C@H]1C=CC=C(/C=C/C(O)=O)[C@H]1O</smiles> <smiles>O[C@H]1C=CC=C(/C=C/C(O)=O)[C@H]1O</smiles> is the (E)-isomer of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid. It is a conjugate acid of (E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate . It is also related to or classified as 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid  .


The molecule <smiles>OC1C2C3[C@@]([C@](CC3)([C@@H](CCC(=O)NCC(O)=O)C)[H])(CCC2[C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)C</smiles> <smiles>OC1C2C3[C@@]([C@](CC3)([C@@H](CCC(=O)NCC(O)=O)C)[H])(CCC2[C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)C</smiles> is Chenodeoxycholic acid glycine conjugate. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C</smiles> <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C</smiles> is Tyromycin A. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@]1(CO)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@]1(CO)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C</smiles> is A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 16alpha and 28-positions. It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4C=O)O)C)C</smiles> is a 3beta-sterol that is zymosterol which carries a formyl group at position 4. It has a role as a Saccharomyces cerevisiae metabolite. It is an aldehyde and a 3beta-sterol. It derives from a zymosterol.


The molecule <smiles>C/C/1=C\\C[C@@H](/C(=C/C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O3)C)OC(=O)C)/C)OC(=O)C</smiles> is a cembrane diterpenoid isolated from Lobophytum michaelae and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cembrane diterpenoid, a gamma-lactone, an epoxide, a macrocycle and an acetate ester.


The molecule <smiles>CC1=C[C@@H]2[C@@H](CC1)C(=C)CC[C@H]2C(C)C</smiles> is a member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon (the 1S,4aR,8aR enantiomer). It is a cadinene and a member of octahydronaphthalenes. It is an enantiomer of a (-)-gamma-cadinene.


The molecule <smiles>CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C\C=C/[C@@H](CCC(=O)OC)OC(C)=O</smiles> <smiles>CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C\C=C/[C@@H](CCC(=O)OC)OC(C)=O</smiles> is clavulone I. It is also related to or classified as methyl ester  .  It is also related to or classified as acetate ester  . It is also related to or classified as clavulone .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](O)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](O)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> is catalpol. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1C2=C(O)C=3C(=C(C(C)=CC3)C(=O)OC)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> <smiles>O=C1C2=C(O)C=3C(=C(C(C)=CC3)C(=O)OC)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> is Resomycin C. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>OC[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is A UDP-sugar having beta-L-arabinose as the sugar component. It is a conjugate acid of UDP-beta-L-arabinofuranose(2-) . It is also related to or classified as UDP-sugar  .


The molecule <smiles>[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@@]43C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@@]43C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is composed of primulagenin A having a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranosyl moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia pusilla and exhibits cytotoxic activity against human gliboblastoma U251MG cells. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is primulagenin A . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , tetrasaccharide derivative .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a UDP-N-acetyl-D-galactosamine in which the anomeric centre of the galactosamine moiety has alpha-configuration. It has a role as a human metabolite. It is a conjugate acid of an UDP-N-acetyl-alpha-D-galactosamine(2-).


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/CCC=C(C)C)/C)/C)C</smiles> is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is an apo carotenoid triterpenoid, a triterpene and a polyene.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)CCC(F)(F)F)C(=O)C4=CC=CC=N4)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)CCC(F)(F)F)C(=O)C4=CC=CC=N4)CO</smiles> is LSM-42179. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C(N5)N=C7C8=CC=CC=C8C(=N7)N=C9C1=CC=CC=C1C(=N9)N=C2N3)C1=CC=CC=C14</smiles> is a cyclic pentapyrrole derivative that consists of five isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of superphthalocyanines.


The molecule <smiles>[Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> <smiles>[Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> is Peonidin 3-arabinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O</smiles> is a trisaccharide consisting of alpha-L-fucopyranose and beta-D-galactose residues joined by a (1->4) glycosidic bond in which the hydroxy group at position 3 of the galactopyranose ring has been converted into the corresponding beta-D-glucopyranosyl derivative.


The molecule <smiles>[C@@H]1([C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C)O</smiles> <smiles>[C@@H]1([C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C)O</smiles> is A trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 1beta, 3alpha, and 12alpha. It has the role of bile acid metabolite . It has the role of human urinary metabolite .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as trihydroxy-5beta-cholanic acid , 12alpha-hydroxy steroid , 1-hydroxy steroid .


The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CC(=O)O)O</smiles> is the S-(trans-4-carboxybut-2-enoyl) derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a coenzyme A and an (E)-glutaconic acid. It is a conjugate acid of a trans-4-carboxybut-2-enoyl-CoA(5-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 28:0 in which the two acyl substituents at positions 1 and 2 are specified as lauroyl and palmitoyl respectively. It is a phosphatidylcholine 28:0, a dodecanoate ester and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#26-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COS(=O)(=O)[O-])O)O</smiles> is the organosulfate oxoanion formed by proton loss from the sulfate group of N-acetyl-6-O-sulfo-D-glucosamine. It is a conjugate base of a N-acetyl-6-O-sulfo-D-glucosamine.


The molecule <smiles>S(C1C[C@@]2(N([C@](C1)(CC2)[H])C)[H])CC(O[C@H]3[C@]4([C@]5([C@@]([C@H]([C@H](O)[C@@](C3)(C)C=C)C)(CC[C@@H]4C)CCC5=O)[H])C)=O</smiles> <smiles>S(C1C[C@@]2(N([C@](C1)(CC2)[H])C)[H])CC(O[C@H]3[C@]4([C@]5([C@@]([C@H]([C@H](O)[C@@](C3)(C)C=C)C)(CC[C@@H]4C)CCC5=O)[H])C)=O</smiles> is SW219106-1. It is also related to or classified as carboxylic ester  . It is also related to or classified as carbotricyclic compound , cyclic ketone .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC(CC(=O)C3C=C2)C4=CC=C(OC)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC(CC(=O)C3C=C2)C4=CC=C(OC)C=C4)CO</smiles> is 4'-O-Methylglucoliquiritigenin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>CCOC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC</smiles> is a tetramethoxyflavone that is flavone substituted by am ethoxy group at position 4' and methoxy groups at positions 5, 6, 7 and 8. It derives from a flavone.


The molecule <smiles>S([C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC)C[C@H](N)C(=O)N[C@H]([C@H](O)\C=C\CCCCCCCCCCCC)CO</smiles> <smiles>S([C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC)C[C@H](N)C(=O)N[C@H]([C@H](O)\C=C\CCCCCCCCCCCC)CO</smiles> is Cer(d17:1/LTE4). It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC)O)O)O)O</smiles> is a glycosyloxyflavone that is tricin substituted at positions 4 and 7 by beta-glucosyl 6-O-sinapoylglucosyl residues respectively. It has a role as a metabolite. It is a cinnamate ester, a monohydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone and a beta-D-glucoside. It derives from a trans-sinapic acid and a 3',5'-di-O-methyltricetin.


The molecule <smiles>N#CCc1cccs1</smiles> <smiles>N#CCc1cccs1</smiles> is A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-thienyl group. Its functional parent is acetonitrile . It is also related to or classified as nitrile  . It is also related to or classified as thiophenes .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(C/C=C\CCCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(C/C=C\CCCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (Z)-3-oxododec-5-enoyl-CoA(4-). It is also related to or classified as medium-chain 3-oxoacyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is a nucleoside 5'-diphosphate(3-) arising from deprotonation of the diphosphate OH groups of uridine 5'-diphosphate (UDP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UDP.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#26. Its functional parent is oscr#26 . It is a conjugate acid of oscr#26-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 4' and 5' and a beta-D-glucopyranosyloxy group at position 3' respectively. It has a role as a plant metabolite. It is a flavanone glycoside, a tetrahydroxyflavanone, a monosaccharide derivative, a beta-D-glucoside and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.


The molecule <smiles>CCCCCCCC[C@H](CCCCCCCCC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of (R)-10-hydroxyoctadecanoic acid. It is a hydroxy monocarboxylic acid anion, a hydroxy saturated fatty acid anion and a 10-hydroxyoctadecanoate. It derives from an octadecanoate. It is a conjugate base of a (R)-10-hydroxyoctadecanoic acid.


The molecule <smiles>C(=O)([C@@H](N)CS)N[C@H](C(N[C@H](C(=O)O)CCC(N)=O)=O)CCC(=O)N</smiles> <smiles>C(=O)([C@@H](N)CS)N[C@H](C(N[C@H](C(=O)O)CCC(N)=O)=O)CCC(=O)N</smiles> is A tripeptide composed of one L-cysteine and two L-glutamine acid units joined by peptide linkages. Its functional parent is L-cysteine . Its functional parent is L-glutamine . It is also related to or classified as tripeptide  .


The molecule <smiles>Cc1ncc(C[n+]2c(C)c(CCOP(O)(=O)OP(O)(O)=O)sc2C(O)CCC(O)=O)c(N)n1</smiles> <smiles>Cc1ncc(C[n+]2c(C)c(CCOP(O)(=O)OP(O)(O)=O)sc2C(O)CCC(O)=O)c(N)n1</smiles> is A 1,3-thiazolium cation that is 1,3-thiazol-3-ium substituted by a methyl group at position 4, a (4-amino-2-methylpyrimidin-5-yl)methyl group at position 3, a 3-carboxy-1-hydroxypropyl at position 2 and a 2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl group at position 5. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 1,3-thiazolium cation .