The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H](C(=O)O)N)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a serine derivative that is L-serine having a 3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl moiety attached to the side-chain oxygen. It is an O-glycosyl-L-serine and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine zwitterion.


The molecule <smiles>C([C@@H](C(=O)[O-])N)C(=O)[O-]</smiles> is an aspartate(2-) that is the conjugate base of L-aspartate(1-). It has a role as a fundamental metabolite. It is an aspartate(2-) and a L-alpha-amino acid anion. It is a conjugate base of a L-aspartate(1-). It is an enantiomer of a D-aspartate(2-).


The molecule <smiles>OC1CC(=O)C(O)(C=C1)\C=C\C(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC1CC(=O)C(O)(C=C1)\C=C\C(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-glucoside having 4-hydroxyphenoxy residue as the anomeric substituent and a [(2E)-3-(1,4-dihydroxy-6-oxocyclohex-2-en-1-yl)prop-2-enoyl]oxy residue at position 6. Isolated from Grevillea, it exhibits antimalarial activity. It has the role of metabolite . It has the role of antimalarial . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as phenols  . It is also related to or classified as enoate ester  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>COc1cc(O)c(\C=C/C(C)(C)O)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1</smiles> <smiles>COc1cc(O)c(\C=C/C(C)(C)O)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1</smiles> is A monomethoxyflavanone that is (2S)-flavanone substituted by a methoxy group at position 5, hydroxy groups at positions 7 and 4' and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 8. It has been isolated from the aerial parts of Tephrosia candida. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is (2S)-flavanone . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as monomethoxyflavanone , dihydroxyflavanone .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@H](CO2)C)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@H](CO2)C)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C=C(C2=C1C(=O)C3=CC(=C(C(=C3C2=O)[O-])[C@H](CCO)CO)O)O)O</smiles> is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-versiconol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-versiconol.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5OC[C@@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)O)CO)CO)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O</smiles> is a thirteen-membered glucosamine oligosaccharide that consists of the linear trisaccharide beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc to which two alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man units are attached at positions 3 and 6 of the mannosyl residue. It has a role as an epitope.


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2O)CO</smiles> is an amino trisaccharide consisting of alpha-D-galactopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. Its functional parent is beta-D-Galp-(1->4)-alpha-D-GlcpNAc . Its functional parent is alpha-D-Galp-(1->4)-beta-D-Galp . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>CC(C)(C)OC(=O)NC(CC1=CC2=C(C=C1)N=C(C=C2)C3=C(C=CC=C3Cl)Cl)C(=O)OC</smiles> is a non-proteinogenic amino acid derivative that is methyl alaninate substituted by a tert-butoxycarbonyl group the primary amino group and by a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a methyl ester, a carbamate ester and a non-proteinogenic amino acid derivative. It contains a tert-butoxycarbonyl group.


The molecule <smiles>Cl.Cc1cccc(n1)C#Cc1ccccc1</smiles> <smiles>Cl.Cc1cccc(n1)C#Cc1ccccc1</smiles> is A hydrochloride salt obtained by reaction of 2-methyl-6-(phenylethynyl)pyridine with one equivalent of hydrochloric acid. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw. It has the role of anxiolytic drug . It has the role of metabotropic glutamate receptor antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>CC1=CC=C(O1)C2=NN(N=N2)CC(=O)N(CC3=CC=C(C=C3)OC)C(C4=CC=CO4)C(=O)NCC5CCCO5</smiles> <smiles>CC1=CC=C(O1)C2=NN(N=N2)CC(=O)N(CC3=CC=C(C=C3)OC)C(C4=CC=CO4)C(=O)NCC5CCCO5</smiles> is 2-(2-furanyl)-2-[(4-methoxyphenyl)methyl-[2-[5-(5-methyl-2-furanyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-(2-oxolanylmethyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C=CC(=O)NC3=NC(=CS3)C4=CC=CC=C4</smiles> <smiles>C1OC2=C(O1)C=C(C=C2)C=CC(=O)NC3=NC(=CS3)C4=CC=CC=C4</smiles> is 3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-2-thiazolyl)-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>C1[C@H](OC2=CC=CC=C2C1O)C3=CC=CC=C3</smiles> is a hydroxyflavan that is (2S)-flavan substituted by a hydroxy group at position 4. It derives from a hydride of a (2S)-flavan.


The molecule <smiles>CC(CCC[C@@H]1[C@H](CCC1=O)CC(=O)O)OS(=O)(=O)O</smiles> is a dihydrojasmonic acid that is 9,10-dihydrojasmonic acid in which one of the methylene hydrogens at position 11 has been replaced by a sulfooxy group. It has a role as a plant metabolite. It is a dihydrojasmonic acid and an alkyl sulfate.


The molecule <smiles>[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3([H])O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](OC(C)=O)C(O)=O)[C@]([H])(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1O</smiles> <smiles>[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3([H])O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](OC(C)=O)C(O)=O)[C@]([H])(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1O</smiles> is Agminoside E. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>COc1cc(O)c(\C=C/C(C)(C)O)c2O[C@@H](CC(=O)c12)c1ccccc1</smiles> <smiles>COc1cc(O)c(\C=C/C(C)(C)O)c2O[C@@H](CC(=O)c12)c1ccccc1</smiles> is A monomethoxyflavanone that is (2S)-flavanone substituted by a methoxy group at position 5, a hydroxy group at position 7 and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 8. It has been isolated from the aerial parts of Tephrosia candida. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is (2S)-flavanone . It is also related to or classified as tertiary alcohol  . It is also related to or classified as monomethoxyflavanone , monohydroxyflavanone .


The molecule <smiles>CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O</smiles> <smiles>CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O</smiles> is an aromatic ether having phenyl and 2-methylsulfonamido-5-nitrophenyl as the two aryl groups. It has the role of non-steroidal anti-inflammatory drug . It has the role of cyclooxygenase 2 inhibitor . Its functional parent is nitrobenzene . It is also related to or classified as sulfonamide  . It is also related to or classified as aromatic ether , C-nitro compound .


The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)[C@]2(C(=O)C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O</smiles> is a member of the class of tetracyclines obtained by selective hydroxylation at position 11a of tetracycline. It has a role as a bacterial xenobiotic metabolite. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone. It derives from a tetracycline. It is a tautomer of an 11a-hydroxytetracycline zwitterion.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)N</smiles> is a UDP-amino sugar having 2-acetamido-4-amino-2,4,6-trideoxy-D-glucose as the sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose(1-).


The molecule <smiles>O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C\C(\[C@](C5)([C@]3(CC1)[H])[H])=C\CO)O)C=6C2=CC=CC6)[H]</smiles> <smiles>O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C\C(\[C@](C5)([C@]3(CC1)[H])[H])=C\CO)O)C=6C2=CC=CC6)[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from the seeds of Strychnos nux-vomica. It has the role of plant metabolite . It is also related to or classified as primary alcohol  .    It is also related to or classified as hemiaminal  . It is also related to or classified as delta-lactam  . It is also related to or classified as tertiary amino compound , organic heterohexacyclic compound , monoterpenoid indole alkaloid , olefinic compound .


The molecule <smiles>N[C@@H](CCS)C(O)=O</smiles> <smiles>N[C@@H](CCS)C(O)=O</smiles> is A homocysteine that has L configuration. It has the role of mouse metabolite . It is a conjugate acid of L-homocysteinate . It is also related to or classified as homocysteine  . It is also related to or classified as serine family amino acid .


The molecule <smiles>[H+].[H+].NC(=N)SCCc1c[nH]cn1</smiles> <smiles>[H+].[H+].NC(=N)SCCc1c[nH]cn1</smiles> is A doubly-charged organic cation obtained by protonation of imetit. It is a conjugate acid of imetit . It is also related to or classified as organic cation .


The molecule <smiles>COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1</smiles> <smiles>COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1</smiles> is Griseophenone C. It is a conjugate acid of griseophenone C(1-) . It is also related to or classified as benzophenones .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@]45[C@@]3(CC(=C([C@H]4O5)O)C#N)C</smiles> is an epoxy steroid that is 3,17beta-dihydroxy-5alpha-androst-2-ene-2-carbonitrile in which the oxygen of the epoxy group is joined to the 4alpha and 5 alpha positions. It has a role as an antineoplastic agent, an abortifacient and an EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, an androstanoid, an epoxy steroid and a nitrile.


The molecule <smiles>C1COC(=O)[C@H]1[NH3+]</smiles> is an ammonium ion resulting from the protonation of the amino group of L-homoserine lactone. The major species at pH 7.3. It is a conjugate acid of a L-homoserine lactone.


The molecule <smiles>[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1O[C@@]1([H])[C@@H](O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@]1([H])[C@@H](COC(C)=O)O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](O)C(O)=O)[C@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O)[C@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O</smiles> <smiles>[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1O[C@@]1([H])[C@@H](O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@]1([H])[C@@H](COC(C)=O)O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](O)C(O)=O)[C@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O)[C@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is Agminoside D. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>CCOC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)CCCC#CBr)C(C)C)C(C)C</smiles> <smiles>CCOC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)CCCC#CBr)C(C)C)C(C)C</smiles> is Veraguamide L. It has the role of metabolite . It is also related to or classified as depsipeptide  .


The molecule <smiles>O1C(=C[C@@]2(CCC[C@@]2([C@]13OC(C)(C)[C@@H](C3)OC)C)C)C/C(=C/CC4=C(O)C(=CC(=C4)OC)C)/C</smiles> <smiles>O1C(=C[C@@]2(CCC[C@@]2([C@]13OC(C)(C)[C@@H](C3)OC)C)C)C/C(=C/CC4=C(O)C(=CC(=C4)OC)C)/C</smiles> is (7S,11S,12S,14R)-4',14-dimethoxyamentol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[N+](=C(N)N)CCC(CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)[O-])N2C=CC(=O)NC2=O)[NH3+]</smiles> is conjugate acid of deaminohydroxyblasticidin S having an anionic carboxy group and protonated primary amino and guanidino groups; major species at pH 7.3. It is a conjugate acid of a deaminohydroxyblasticidin S.


The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O</smiles> is a hydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoic acid.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1CCCCCCC(=O)O)OO2)O</smiles> is a member of the class of prostaglandins H that is prostaglandin H2 lacking the double bond at position 5. It has a role as a human xenobiotic metabolite. It is a prostaglandins H, an oxylipin, a bridged compound, an olefinic compound, an organic peroxide and a secondary alcohol. It is a conjugate acid of a prostaglandin H1(1-).


The molecule <smiles>Cl.Cl.CCCN[C@H]1CCc2nc(N)sc2C1</smiles> <smiles>Cl.Cl.CCCN[C@H]1CCc2nc(N)sc2C1</smiles> is A hydrochloride that is the anhydrous dihydrochloride salt of pramipexole. It has the role of antiparkinson drug . It has the role of dopamine agonist . It is also related to or classified as hydrochloride .


The molecule <smiles>O1C=2C=C(\C=C\CCCCCCCCCC)C=CC2OC1</smiles> <smiles>O1C=2C=C(\C=C\CCCCCCCCCC)C=CC2OC1</smiles> is A member of the class of benzodioxoles that is 1,3-benzodioxole in which the hydrogen at position 5 has been replaced by a dodec-1-en-1-yl group. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of plant metabolite . It is also related to or classified as benzodioxoles , olefinic compound .


The molecule <smiles>NC(=N)SCCc1c[nH]cn1</smiles> <smiles>NC(=N)SCCc1c[nH]cn1</smiles> is an imidothiocarbamic ester that consists of isothiourea in which the thiol hydrogen is substituted by a 2-(imidazol-4-yl)ethyl group. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration. It has the role of H3-receptor agonist . It has the role of H4-receptor agonist . It is also related to or classified as imidazoles , imidothiocarbamic ester .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds. Its functional parent is alpha-D-Glcp-(1->2)-D-Glcp . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@H]([C@@H](CO[C@H]1C2=CC=C(C=C2)O)O)C3=CC(=C(C=C3)O)O</smiles> is a norlignan that is a derivative of sugiresinol in which the aromatic ring B has an additional hydroxy substituent. It derives from a sugiresinol.


The molecule <smiles>C=C(C(=O)[O-])O[C@@H]1C=C(C=C[C@H]1O)C(=O)[O-]</smiles> is a polyunsaturated dicarboxylic acid dianion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a chorismic acid.


The molecule <smiles>CCOC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)CCCC#CBr)C(C)C)[C@@H](C)CC</smiles> <smiles>CCOC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)CCCC#CBr)C(C)C)[C@@H](C)CC</smiles> is Veraguamide K. It has the role of metabolite . It is also related to or classified as depsipeptide  .


The molecule <smiles>[V+4]</smiles> <smiles>[V+4]</smiles> is vanadium(4+). It is also related to or classified as monoatomic tetracation  . It is also related to or classified as vanadium cation .


The molecule <smiles>[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1O[C@@]1([H])[C@@H](O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@]1([H])[C@@H](COC(C)=O)O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](O)C(O)=O)[C@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O</smiles> <smiles>[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1O[C@@]1([H])[C@@H](O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@]1([H])[C@@H](COC(C)=O)O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](O)C(O)=O)[C@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is Agminoside C. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as octadecanoyl (stearoyl) and hexadecanoyl (palmitoyl) respectively. It is a conjugate acid of a 2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).


The molecule <smiles>CCC(=O)N(C1CCN(CC1C)CCC2=CC=CS2)C3=CC=CC=C3</smiles> is a piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methyl group at the 3-position and an N-phenylpropanamido group at the 4-position. It has a role as an opioid analgesic. It is a member of piperidines, a member of thiophenes, an anilide and a monocarboxylic acid amide.


The molecule <smiles>COC1=CC=CC=C1C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4CC5CCCC5)C(=O)OC)CO</smiles> <smiles>COC1=CC=CC=C1C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4CC5CCCC5)C(=O)OC)CO</smiles> is (2R,3R,3aS,9bS)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>CCOC1=C(C=C(C=C1)C=C2C(=O)N(C(=S)N2CC(=O)OC)C3=CC=C(C=C3)OC)OCC</smiles> <smiles>CCOC1=C(C=C(C=C1)C=C2C(=O)N(C(=S)N2CC(=O)OC)C3=CC=C(C=C3)OC)OCC</smiles> is 2-[5-[(3,4-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1-imidazolidinyl]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>CC1=C(OC(=C(C1=O)C)OC)CC/C(=C/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C)/C</smiles> is a 4-pyranone that is 2-methoxy-3,5-dimethyl-4H-pyran-4-one which is substituted at position 6 by a 2,4-dimethyl-1-(p-nitrophenyl)hexa-1,3-dien-6-yl group (the E,E isomer). It has a role as a bacterial metabolite. It is a member of 4-pyranones, a C-nitro compound, an olefinic compound, a polyketide and a ketene acetal.


The molecule <smiles>C=1C(C(=C2C(C1NC(=O)C(C)=CC=C[C@@H]([C@@H](OC(N)=O)C(C)=C[C@@H]([C@H]([C@H](C[C@@H](C2)C)OC)O)C)OC)=O)NCC=C)=O</smiles> <smiles>C=1C(C(=C2C(C1NC(=O)C(C)=CC=C[C@@H]([C@@H](OC(N)=O)C(C)=C[C@@H]([C@H]([C@H](C[C@@H](C2)C)OC)O)C)OC)=O)NCC=C)=O</smiles> is A 19-membered macrocyle that is geldanamycin in which the methoxy substituent attached to the benzoquinone moiety has been replaced by an allylamino group. It is a potent inhibitor of heat shock protein 90 (Hsp90). A less toxic analogue than geldanamycin, it induces apoptosis and displays antitumour effects. It has the role of antineoplastic agent . It has the role of Hsp90 inhibitor . It has the role of apoptosis inducer . Its functional parent is geldanamycin . It is also related to or classified as 1,4-benzoquinones  . It is also related to or classified as ansamycin , carbamate ester , organic heterobicyclic compound , secondary amino compound .


The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. 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\\C/C=C\\C=C\\C(CCCC(=O)[O-])OO</smiles> is a HPETE anion that is the conjugate base of 5-HPETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 5-HPETE.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)O)O</smiles> is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and hexadecanoyl respectively. It has a role as a Brassica napus metabolite. It derives from a hexadecanoic acid and an oleic 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](OC([C@@H]2O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)O)O)O</smiles> is a trisaccharide derivative that consists of D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.


The molecule <smiles>COc1ccc([C@H]2COc3cc(O)ccc3C2)c(OC)c1O</smiles> <smiles>COc1ccc([C@H]2COc3cc(O)ccc3C2)c(OC)c1O</smiles> is A methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 2' and 4' and hydroxy groups at positions 7 and 3' respectively. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is (S)-isoflavan . It is also related to or classified as hydroxyisoflavans , methoxyisoflavan .


The molecule <smiles>CCCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1C)C(C)C)C(C)C</smiles> <smiles>CCCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1C)C(C)C)C(C)C</smiles> is Veraguamide J. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>CC1(C)CCC(C)(C)C2=C1C=C(CN1C=CC=N1)C(\C=C\C1=CC=C(C=C1)C(O)=O)=C2</smiles> <smiles>CC1(C)CCC(C)(C)C2=C1C=C(CN1C=CC=N1)C(\C=C\C1=CC=C(C=C1)C(O)=O)=C2</smiles> is an olefinic compound that is ethene is which a hydrogen at position 1 is replaced by a 4-carboxyphenyl group and a hydrogen at position 2 is replaced by a 5,5,8,8-tetramethyl-3-[(1H-pyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl group (the E-stereoisomer). It is a selective retinoic acid receptor gamma (RARgamma) agonist developed by Ipsen, to reduce the formation of new heterotopic ossification in adults and children with fibrodysplasia ossificans progressiva (FOP), a rare bone disorder. It has the role of retinoic acid receptor gamma agonist . It is also related to or classified as benzoic acids , pyrazoles , stilbenoid , tetralins , olefinic compound .


The molecule <smiles>CNC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(=O)C1=CC=CC=C1OC</smiles> <smiles>CNC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(=O)C1=CC=CC=C1OC</smiles> is an N-sulfonylcarboxamide resulting from the formal condensation of the sulfamoyl group of 4-[(methylcarbamoyl)amino]benzene-1-sulfonamide with the carboxy group of 2-methoxybenzoic acid. It is a herbicide safener applied as a seed treatment in sorghum. It has the role of herbicide safener .   It is also related to or classified as sulfonamide  .  It is also related to or classified as N-sulfonylcarboxamide  . It is also related to or classified as benzamides , monomethoxybenzene , ureas .


The molecule <smiles>CC(=O)/C=C/C=C(\\C)/C=O</smiles> is a heptadienal that is hepta-2,4-dienal substituted by an oxo group at position 6 and a methyl group at position 2. It is a heptadienal, a methyl ketone and an enone.


The molecule <smiles>C1=CC(=NC(=C1Cl)C(=O)O)Cl</smiles> is an organochlorine pesticide having a 3,6-dichlorinated picolinic acid structure. It has a role as a herbicide. It is a member of pyridines and an organochlorine pesticide. It derives from a picolinic acid.


The molecule <smiles>Br.Br.NC(=N)SCCc1c[nH]cn1</smiles> <smiles>Br.Br.NC(=N)SCCc1c[nH]cn1</smiles> is A hydrobromide salt obtained by reaction of imetit with two equivalents of hydrobromic acid. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration. It has the role of H3-receptor agonist . It has the role of H4-receptor agonist . It is also related to or classified as hydrobromide  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(=CCCC)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(=CCCC)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 2-methylhexenoyl-CoA; major species at pH 7.3.  It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as 2,3-saturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  . It is also related to or classified as methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>C=CCSS(=O)CC=C</smiles> <smiles>C=CCSS(=O)CC=C</smiles> is allicin. It has the role of antibacterial agent . It is also related to or classified as sulfoxide  . It is also related to or classified as botanical anti-fungal agent .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino disaccharide consisting of an alpha-D-glucopyranose residue and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-D-glucose . Its functional parent is N-acetyl-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide , glycosyl glycoside derivative .


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


The molecule <smiles>Cc1cc(O)nc(N)n1</smiles> <smiles>Cc1cc(O)nc(N)n1</smiles> is an aminopyrimidine compound having its amino group at position 2 and hydroxy and methyl substituents at positions 4 and 6 respectively. It is also related to or classified as aminopyrimidine , hydroxypyrimidine .


The molecule <smiles>CCCCC(C(=O)NCCCCCC[NH3+])(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)O.[Cl-]</smiles> is an organoammonium salt formed from equimolar amounts of N(6)-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexylamine and hydrogen chloride. It is a carbohydrazide, a dicarboxylic acid diamide, an organoammonium salt and a hydrochloride.


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)COP(=O)(O)OP(=O)(O)O</smiles> is a tetrahydropterin that is the O-diphospho derivative of 2-amino-4-oxo-6-hydroxymethyl-3,4,7,8-tetrahydropterin. It is a pterin phosphate and a tetrahydropterin. It contains a diphosphate group. It is a conjugate acid of a (7,8-dihydropterin-6-yl)methyl diphosphate(3-). It is a tautomer of a (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate.


The molecule <smiles>COc1c(OC)c(OC)c2c(c1OC)n(C)c1ccccc1c2=O</smiles> <smiles>COc1c(OC)c(OC)c2c(c1OC)n(C)c1ccccc1c2=O</smiles> is Melicopicine. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1O[C@@]1([H])[C@@H](O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@]1([H])[C@@H](COC(C)=O)O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](OC(C)=O)C(O)=O)[C@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O)[C@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O</smiles> <smiles>[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1O[C@@]1([H])[C@@H](O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@]1([H])[C@@H](COC(C)=O)O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](OC(C)=O)C(O)=O)[C@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O)[C@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is Agminoside B. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


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]([C@H](C)C/C=C/CO)O)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 in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has undergone allylic oxidation to give the corresponding primary allylic alcohol. It specifically inhibits growth of renal cells in culture. It has a role as a drug metabolite. It is a cyclosporin A derivative and a primary allylic alcohol.


The molecule <smiles>CC(=O)NCCS(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid group of acetyltaurine. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a conjugate base of an acetyltaurine.


The molecule <smiles>CNCCCN1c2ccccc2CCc2ccccc12</smiles> <smiles>CNCCCN1c2ccccc2CCc2ccccc12</smiles> is A dibenzoazepine consisting of 10,11-dihydro-5H-dibenzo[b,f]azepine substituted on nitrogen with a 3-(methylamino)propyl group. It has the role of antidepressant . It has the role of adrenergic uptake inhibitor . It has the role of alpha-adrenergic antagonist . It has the role of H1-receptor antagonist . It has the role of cholinergic antagonist . It has the role of serotonin uptake inhibitor . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It has the role of EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor . It has the role of drug allergen . It is also related to or classified as dibenzoazepine  . It is also related to or classified as secondary amino compound .


The molecule <smiles>CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CO2</smiles> <smiles>CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CO2</smiles> is 4-[[2-furanyl(oxo)methyl]amino]benzoic acid propan-2-yl ester. It is also related to or classified as secondary carboxamide  .  It is also related to or classified as isopropyl ester  . It is also related to or classified as furans , aromatic amide .


The molecule <smiles>CC(C)[C@@H](Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1</smiles> <smiles>CC(C)[C@@H](Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1</smiles> is the (2R) diastereomers of fluvalinate. A synthetic pyrethroid insecticide, it is used to control varroa mites in honey bee colonies. It has the role of pyrethroid ester insecticide . It has the role of pyrethroid ester acaricide . It is also related to or classified as fluvalinate  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](NC(=O)C)[C@@H]1O)CO[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](NC(=O)C)[C@@H]1O)CO[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide that is 2-acetamido-beta-D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-galactopyranosyl group. Its functional parent is N-acetyl-beta-D-glucosamine .   It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)NC(=O)C3=CC=C(O3)Br</smiles> <smiles>CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)NC(=O)C3=CC=C(O3)Br</smiles> is N-[5-[[2-(4-acetamidoanilino)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-5-bromo-2-furancarboxamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>CCCCCCCCCOc1ccc2[nH]cc(CC[NH3+])c2c1</smiles> <smiles>CCCCCCCCCOc1ccc2[nH]cc(CC[NH3+])c2c1</smiles> is an organic cation that is the conjugate acid of 5-nonyloxytryptamine, arising from selective protonation of the primary amino function. It is a conjugate acid of 5-nonyloxytryptamine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OC(O2)(C)C6=CC=CC=C6</smiles> is a 20-oxo steroid that is the cyclic ketal resulting from the formal condensation of the hydroxy groups of algestone with acetophenone. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a cyclic ketal. It derives from an algestone.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>CCCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1C)C(C)C)[C@@H](C)CC</smiles> <smiles>CCCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1C)C(C)C)[C@@H](C)CC</smiles> is Veraguamide I, (rel)-. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1O[C@@]1([H])[C@@H](O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@]1([H])[C@@H](COC(C)=O)O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](OC(C)=O)C(O)=O)[C@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O</smiles> <smiles>[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1O[C@@]1([H])[C@@H](O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@]1([H])[C@@H](COC(C)=O)O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](OC(C)=O)C(O)=O)[C@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is Agminoside A. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>CC1=CC=CC=C1OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of o-cresol hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an o-cresol hydrogen sulfate.


The molecule <smiles>CC1=CC(=C(C=C1)C)C(=O)[O-]</smiles> is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 5. It derives from a benzoate. It is a conjugate base of a 2,5-dimethylbenzoic acid.


The molecule <smiles>S(=S=S)=S1[C@@]2(N(C)C([C@]1(N(C)C2=O)CC=3C4=C(C=CC=C4)NC3)=O)CO</smiles> <smiles>S(=S=S)=S1[C@@]2(N(C)C([C@]1(N(C)C2=O)CC=3C4=C(C=CC=C4)NC3)=O)CO</smiles> is Chetocochliodin I. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)OP(=O)(O)O</smiles> is an aldonolactone phosphate comprising D-glucono-1,5-lactone having the phosphate group at the 6-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-glucono-1,5-lactone. It is a conjugate acid of a 6-O-phosphonato-D-glucono-1,5-lactone(2-).


The molecule <smiles>N(C([C@@H](NC([C@@H](N)CC(C)C)=O)CC(C)C)=O)[C@H](C(=O)O)CC1=CC=C(C=C1)O</smiles> <smiles>N(C([C@@H](NC([C@@H](N)CC(C)C)=O)CC(C)C)=O)[C@H](C(=O)O)CC1=CC=C(C=C1)O</smiles> is A tripeptide composed of L-leucine, L-leucine and L-tyrosine joined in sequence by peptide linkages. Its functional parent is L-leucine . Its functional parent is L-tyrosine . It is also related to or classified as tripeptide  .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)CC3=CC=CO3</smiles> <smiles>CC(=O)NC1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)CC3=CC=CO3</smiles> is N-[4-[[1-(2-furanylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methylamino]phenyl]acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N/C(=C\\C)/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)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)CC)[C@@H](C)O)CC(C)C)CCCN=C(N)N)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)OC(=O)C)C(C)C)CC3=CC=CC=C3</smiles> is a homodetic cyclic peptide isolated from the culture medium of the cyanobacterium Tolypothrix byssoidea. It has a role as a bacterial metabolite and an antifungal agent.


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]([C@]4(C)C=O)O)C)C</smiles> is a 3beta-hydroxy-4beta-formyl-4alpha-methylsteroid resulting from the formal oxidation of the 4beta-hydroxymethyl group of 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol to the corresponding formyl group. It derives from a 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol.


The molecule <smiles>CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C</smiles> <smiles>CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C</smiles> is Veraguamide H, (rel)-. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>[Eu]</smiles> <smiles>[Eu]</smiles> is europium atom. It is also related to or classified as lanthanoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S1SC23N(C4C(C2)=COC=CC4O)C(=O)C15N(C6C(C5)=COC=CC6OC(=O)C)C3=O</smiles> <smiles>S1SC23N(C4C(C2)=COC=CC4O)C(=O)C15N(C6C(C5)=COC=CC6OC(=O)C)C3=O</smiles> is A 21101-IL.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>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)O</smiles> is the S-acryloyl derivative of coenzyme A. It has a role as a mouse metabolite. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and an acrylic acid. It is a conjugate acid of an acryloyl-CoA(4-).


The molecule <smiles>CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=CC(=O)N(C2=O)C)O)O)O)C(=O)O)N)O</smiles> is a member of the class of desferrialbomycins in which the pyrimidone moiety is substituted by an oxo group at position 4. The iron(III) complex of desferrialbomycin delta1 is the antibiotic albomycin delta1. It is a conjugate acid of a desferrialbomycin delta1(3-).


The molecule <smiles>C[C@H]1CC[C@@]2(C)[C@@H](CCCC2=C)[C@]1(C)CC1=C(O)C(=O)C=C(NCCC(O)=O)C1=O</smiles> <smiles>C[C@H]1CC[C@@]2(C)[C@@H](CCCC2=C)[C@]1(C)CC1=C(O)C(=O)C=C(NCCC(O)=O)C1=O</smiles> is A  sesquiterpenoid isolated from the marine sponge Dactylospongia elegans. It has the role of animal metabolite . It has the role of marine metabolite .    It is also related to or classified as monohydroxy-1,4-benzoquinones  . It is also related to or classified as enol  . It is also related to or classified as monocarboxylic acid , sesquiterpenoid , beta-amino acid .


The molecule <smiles>CC1=CC(=NN1)NC(=O)NC(=O)C2=C(C=C(C=C2)F)F</smiles> <smiles>CC1=CC(=NN1)NC(=O)NC(=O)C2=C(C=C(C=C2)F)F</smiles> is 2,4-difluoro-N-[[(5-methyl-1H-pyrazol-3-yl)amino]-oxomethyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1</smiles> <smiles>CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1</smiles> is A tryptamine derivative that consists of serotonin bearing an additional O-nonyl substituent. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold). It has the role of serotonergic agonist . Its functional parent is serotonin . It is also related to or classified as tryptamines , aromatic ether , primary amino compound .


The molecule <smiles>COC1=CC(=C(C=C1CCCC2=CC(=C(C=C2)O)OC)OC)O</smiles> is a dimethoxybenzene that is 2,5-dimethoxyphenol substituted by a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 4. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has a role as a plant metabolite and an antineoplastic agent. It is a polyphenol and a dimethoxybenzene.


The molecule <smiles>CC1=CC(=C(N1C(C)C)C)C=C2C(=O)N(C(=O)S2)C(C)C(=O)OC</smiles> <smiles>CC1=CC(=C(N1C(C)C)C)C=C2C(=O)N(C(=O)S2)C(C)C(=O)OC</smiles> is 2-[5-[(2,5-dimethyl-1-propan-2-yl-3-pyrrolyl)methylidene]-2,4-dioxo-3-thiazolidinyl]propanoic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)O[C@@H]9[C@H](OC([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)CO)O)O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a saturated fatty acyl-CoA(4-) obtaned by deprotonation of phosphate and diphosphate functions of tricosanoyl-CoA; major species at pH 7.3. It is a conjugate base of a tricosanoyl-CoA.


The molecule <smiles>CC(C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@@H]1C)C(C)C)[C@H](C)Cc1ccccc1</smiles> <smiles>CC(C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@@H]1C)C(C)C)[C@H](C)Cc1ccccc1</smiles> is Dolastatin 16. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>N[C@@H](CCO)C(O)=O</smiles> <smiles>N[C@@H](CCO)C(O)=O</smiles> is the L-enantiomer of homoserine. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of algal metabolite . It is also related to or classified as homoserine  .


The molecule <smiles>[H][C@@]12CCCC(=C)[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCC(O)=O)C1=O</smiles> <smiles>[H][C@@]12CCCC(=C)[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCC(O)=O)C1=O</smiles> is Smenospongines B. It has the role of metabolite .  It is also related to or classified as monohydroxy-1,4-benzoquinones  . It is also related to or classified as prenylquinone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having behenoyl (docosanoyl) as the acyl substituent. It has a role as a metabolite. It derives from a carnitine.


The molecule <smiles>[H+].C1CC2=C([C@@H](C3=CC=CC=C31)N4C=CN=C4)C(=CC(=C2)Cl)Cl</smiles> is an organic cation obtained by protonation of the imidazole group of (R)-eberconazole. It is a conjugate acid of a (R)-eberconazole. It is an enantiomer of a (S)-eberconazole(1+).


The molecule <smiles>S(O[C@@H]1[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1COS(O)(=O)=O)O)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1COS(O)(=O)=O)O)(O)(=O)=O</smiles> is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetaido-2-deoxy-4,6-di-O-sulfo-beta-D-galactopyranose joined in sequence by a (1->3) glycosidic bond.   It is also related to or classified as enol  . It is also related to or classified as acetamides , amino disaccharide , oligosaccharide sulfate , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C(CC(CC(=O)[O-])(C(=O)O)O)C(=O)[O-].[NH2-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[V].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe]</smiles> is a 7Fe-V-9S-X-homocitryl cluster, the structure of which is assumed to be analogous to the 7Fe-Mo-9S-X-homocitryl cluster. The identity of the X atom is not known, possibly carbon or oxygen. It has a role as a cofactor.


The molecule <smiles>CCC[NH2+][C@H]1CCc2[nH+]c(N)sc2C1</smiles> <smiles>CCC[NH2+][C@H]1CCc2[nH+]c(N)sc2C1</smiles> is an ammonium ion resulting from the protonation of two most basic nitrogens of pramipexole. It is a conjugate acid of pramipexole . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>OC(=O)C(O)=O.CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1</smiles> <smiles>OC(=O)C(O)=O.CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1</smiles> is an oxalate salt obtained by reaction of 5-nonyloxytryptamine with one equivalent of oxalic acid. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold). It has the role of serotonergic agonist . It is also related to or classified as oxalate salt .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCC(=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#34. It derives from an oscr#34. It is a conjugate acid of an oscr#34-CoA(4-).


The molecule <smiles>CC1=CC(=C(C=C1)C(=O)O)C2=NC(C(=O)N2)(C)C(C)C</smiles> is a racemate comprising equimolar amounts of the R- and S- enantiomers of 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluic acid. It is the minor component of the herbicide imazamethabenz. It contains a 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-p-toluic acid and a 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-p-toluic acid.


The molecule <smiles>[H][C@@]12CCCC(=C)[C@@]1(C)CC[C@H](C)[C@@]2(C)Cc1c(O)c(O)cc2ncoc12</smiles> <smiles>[H][C@@]12CCCC(=C)[C@@]1(C)CC[C@H](C)[C@@]2(C)Cc1c(O)c(O)cc2ncoc12</smiles> is Nakijinol B. It has the role of metabolite . It is also related to or classified as benzoxazole .


The molecule <smiles>CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC=C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C</smiles> <smiles>CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC=C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C</smiles> is Veraguamide G. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


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)CC4CC4</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)CC4CC4</smiles> is N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(=O)N1CCCC1C(=O)O</smiles> is a N-acylpyrrolidine that is proline substituted by a propanoyl group at the nitrogen atom. It is a N-acylpyrrolidine, a pyrrolidinemonocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a proline.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O</smiles> is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as palmitoyl (hexadecanoyl) and linoleoyl respectively. It is a diacylglycerol 34:2 and a 1,3-diglyceride. It derives from a hexadecanoic acid and a linoleic acid.


The molecule <smiles>O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C\C(\[C@](C5)([C@]3([C@@H](C1)O)[H])[H])=C\CO)[H])C=6C2=CC=CC6)[H]</smiles> <smiles>O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C\C(\[C@](C5)([C@]3([C@@H](C1)O)[H])[H])=C\CO)[H])C=6C2=CC=CC6)[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from Strychnos icaja and Strychnos nux-vomica. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as secondary alcohol  .    It is also related to or classified as delta-lactam  . It is also related to or classified as tertiary amino compound , organic heterohexacyclic compound , monoterpenoid indole alkaloid , olefinic compound .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=NC=C5</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=NC=C5</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1</smiles> <smiles>C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1</smiles> is A tertiary amino compound that consists of cyclohexane having piperidin-1-yl and benzothiophen-2-yl groups attached at position 1. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of phencyclidine (PCP) and similar to that of cocaine. It has the role of dopamine uptake inhibitor . It is also related to or classified as piperidines , 1-benzothiophenes , tertiary amino compound .


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


The molecule <smiles>CC/C(=C(\\C1=CC=CC=C1)/C2=CC=C(C=C2)OCC[N+](C)(C)[O-])/C3=CC=CC=C3</smiles> is a tertiary amine oxide resulting from the formal oxidation of the amino group of tamoxifen. It has a role as a metabolite and an anti-estrogen. It is an aromatic ether and a tertiary amine oxide. It derives from a tamoxifen. It derives from a hydride of a stilbene.


The molecule <smiles>CCCCC(=O)OC1=CC=CC=C1C(=O)O</smiles> is a valerate ester that is salicylic acid in which the phenolic hydrogen is replaced by a valeryl (pentanoyl) group. It has a role as a cyclooxygenase 1 inhibitor. It is a member of benzoic acids, a valerate ester and a member of salicylates. It derives from a salicylic acid.


The molecule <smiles>CC(=CCC1=CC(=C(C=C1O)O)C2=CC3=CC4=C(C=C3O2)OCO4)C</smiles> is an organic heterotricyclic compound that is 5,6-methylenedioxybenzofuran substituted by a 2,4-dihydroxy-5-prenylphenyl moiety at position 2. Isolated from the roots of Sophora flavescens, it exhibits cytotoxic activity against the KB epidermoid carcinoma cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of resorcinols, an organic heterotricyclic compound and an oxacycle.


The molecule <smiles>CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)N(C)C1=O</smiles> <smiles>CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)N(C)C1=O</smiles> is Veraguamide F. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>O(C1=CC(CC=2N(C(=NC2CC3=CC=C(OC)C=C3)N)C)=CC(OC)=C1O)C</smiles> <smiles>O(C1=CC(CC=2N(C(=NC2CC3=CC=C(OC)C=C3)N)C)=CC(OC)=C1O)C</smiles> is Naamine G. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O/C=C\O</smiles> <smiles>O/C=C\O</smiles> is A diol that is ethene substituted at positions 1 and 2 by hydroxy groups (the Z-geoisomer). Its functional parent is ethene . It is also related to or classified as diol  . It is also related to or classified as enol  .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCC1=CC(OC1=O)C)O)O</smiles> is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 15 and 16. It has a role as a mouse metabolite, a plant metabolite and a rat metabolite.


The molecule <smiles>CC1C(=O)C(=O)C(=C)O1</smiles> is an alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran. It is a member of furans and an alpha-diketone. It is a tautomer of a 4-hydroxy-5-methyl-2-methylenefuran-3-one.


The molecule <smiles>[H][C@@]12CCCC(=C)[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(OC)C1=O</smiles> <smiles>[H][C@@]12CCCC(=C)[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(OC)C1=O</smiles> is 5-epi-ilimaquinone. It has the role of metabolite .  It is also related to or classified as monohydroxy-1,4-benzoquinones  . It is also related to or classified as prenylquinone .


The molecule <smiles>CC(O)=NO</smiles> <smiles>CC(O)=NO</smiles> is A carbohydroximic acid consisting of acetimidic acid having a hydroxy group attached to the imide nitrogen. Its functional parent is acetimidic acid . It is also related to or classified as carbohydroximic acid  .


The molecule <smiles>OC(=O)\C=C/C(O)=O.C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1</smiles> <smiles>OC(=O)\C=C/C(O)=O.C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1</smiles> is A maleate salt obtained by reaction of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine with one equivalent of maleic acid. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of PCP and similar to that of cocaine. It has the role of dopamine uptake inhibitor . It is also related to or classified as maleate salt .


The molecule <smiles>COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> <smiles>COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> is an anthocyanidin cation that is flavylium bearing five hydroxy substituents at positions 3, 3', 4', 5 and 7 as well as a methoxy substituent at position 5'. It has the role of plant metabolite . It is a conjugate acid of petunidin(1-) . It is also related to or classified as 5-hydroxyanthocyanidin  .


The molecule <smiles>C[C@@H](C1=CC=CC=C1)[NH3+]</smiles> is an ammonium ion resulting from the protonation of the amino group of (S)-1-phenylethanamine; major microspecies at pH 7.3. It is a conjugate acid of a (1S)-1-phenylethanamine. It is an enantiomer of a (1R)-1-phenylethanaminium.


The molecule <smiles>CC1=C(C2=C(C=C1)C3=CC(=C(C=C3C=C2)C(C)C)O)C</smiles> is a diterpenoid that is multicaulin in which the methoxy group at position 12 is replaced by a hydroxy group. A norabietane derivative, it is isolated from the roots of Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a member of phenols, a diterpenoid and a member of phenanthrenes.


The molecule <smiles>[H][C@@]12CCCC(=C)[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(OC)C1=O</smiles> <smiles>[H][C@@]12CCCC(=C)[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(OC)C1=O</smiles> is Ilimaquinone. It has the role of metabolite .  It is also related to or classified as monohydroxy-1,4-benzoquinones  . It is also related to or classified as prenylquinone .


The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C1=O)[C@@H](C)CC</smiles> <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C1=O)[C@@H](C)CC</smiles> is Veraguamide E. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2</smiles> is pheniramine in which the hydrogen at position 4 of the phenyl substituent is substituted by bromine. A histamine H1 receptor antagonist, brompheniramine is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a member of pyridines and an organobromine compound.


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


The molecule <smiles>CC(=C)CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a lavandulyl group at position 8. Isolated from Physena madagascariensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones.


The molecule <smiles>C[N+](C)(C)CCOP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>C[N+](C)(C)CCOP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is A phosphocholine that is the 4-nitrophenyl ester of choline phosphate. It has the role of epitope . It has the role of hapten . It is also related to or classified as phosphocholines .


The molecule <smiles>CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)C=CC2=CC=CC=C2Cl</smiles> <smiles>CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)C=CC2=CC=CC=C2Cl</smiles> is 3-(2-chlorophenyl)-N-[4-(dimethylsulfamoyl)phenyl]-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>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)CC(=O)C/C=C/CC(=O)[O-])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of 3-oxo-5,6-dehydrosuberyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxo-5,6-dehydrosuberyl-CoA.


The molecule <smiles>[H][C@]1(O[C@H]1\C=C\[C@@H]1O[C@@]1([H])[C@H](O)C=C)[C@@H](C)O</smiles> <smiles>[H][C@]1(O[C@H]1\C=C\[C@@H]1O[C@@]1([H])[C@H](O)C=C)[C@@H](C)O</smiles> is A polyketide obtained from the fungus Alternaria brassicicola and having a highly unusual structure of an 11-carbon chain containing two epoxides and six stereogenic centres.  It is an inhibitor of histone deacetylase (HDAC) both in vivo and in vitro and also exhibits anti-angiogenic activity. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of fungal metabolite . It is also related to or classified as polyketide  .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C(=O)C(=O)[O-])C(=O)N</smiles> is the conjugate base of 2-oxosuccinamic acid; major species at pH 7.3. It is a conjugate base of a 2-oxosuccinamic acid.


The molecule <smiles>C1=NC2=C(N1)C(=O)NC=N2</smiles> is a purine nucleobase that consists of purine bearing an oxo substituent at position 6. It has a role as a fundamental metabolite. It is an oxopurine, a purine nucleobase and a nucleobase analogue. It derives from an adenine.


The molecule <smiles>COc1cc(O)c2cc(oc2c1)-c1cc(OC)c(C)c(OC)c1C</smiles> <smiles>COc1cc(O)c2cc(oc2c1)-c1cc(OC)c(C)c(OC)c1C</smiles> is Stemofuran R. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C</smiles> <smiles>CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C</smiles> is Veraguamide D. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)OC[C@H]1C)C)OC)C</smiles> is 1-(4-chlorophenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-]</smiles> is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6 as well as a tert-butyl group at position 5. It has a role as an explosive, a fragrance and a carcinogenic agent. It derives from a 1,3,5-trinitrobenzene and a m-xylene.


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O)O)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is olean-12-ene substituted by carboxy group at position 28 and hydroxy groups at positions 3, 16 and 21 (the 3beta,16alpha,21beta stereoisomer). It has a role as a metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.


The molecule <smiles>O1[C@@H]([C@@H](N[C@H]2[C@@H](O)[C@H](O)[C@@H](O)C(=C2)CO)[C@H](O)[C@@H](O)[C@H]1OC)C</smiles> <smiles>O1[C@@H]([C@@H](N[C@H]2[C@@H](O)[C@H](O)[C@@H](O)C(=C2)CO)[C@H](O)[C@@H](O)[C@H]1OC)C</smiles> is Acarviosin. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino tetrasaccharide consisting of beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues linked glycosidically (1->4), to each residue of which is linked (1->3) an alpha-L-fucosyl residue. It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino tetrasaccharide .


The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(C)cc(C)c1</smiles> <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(C)cc(C)c1</smiles> is A tropane alkaloid that consists of tropine in which the hydrogen of the hydroxy function is substituted by a 3,5-dimethylbenzoyl group. It has the role of serotonergic antagonist . Its functional parent is tropine . It is also related to or classified as benzoate ester , tropane alkaloid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GalNAc-(1->3)-D-Gal and a beta-D-Galp-(1->3)-beta-D-GalpNAc.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)O)O</smiles> is a branched amino tetrasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the galactose via an alpha-(2->3) linkage. Corresponds to the carbohydrate portion of ganglioside GM2. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


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)CC(CCC(=O)[O-])O)O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-hydroxyadipyl-CoA. It is a conjugate base of a 3-hydroxyadipyl-CoA.


The molecule <smiles>COc1cc(O)c(C)c(c1)-c1cc2c(O)c(C)c(OC)cc2o1</smiles> <smiles>COc1cc(O)c(C)c(c1)-c1cc2c(O)c(C)c(OC)cc2o1</smiles> is Stemofuran Q. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C</smiles> <smiles>CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C</smiles> is Veraguamide C. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@@H](O)C2)OC(=O)C(CO)c1ccccc1</smiles> <smiles>C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@@H](O)C2)OC(=O)C(CO)c1ccccc1</smiles> is conjugate acid of (6S)-6-hydroxyhyoscyamine arising from protonation of the bridging tertiary amino function. It is a conjugate acid of (6S)-6-hydroxyhyoscyamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a steroidal acyl-CoA(4-) resulting from the removal of all four protons from the phosphate groups of chenodeoxycholoyl-CoA. Major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a chenodeoxycholoyl-CoA.


The molecule <smiles>C(C(C(C=N)O)O)O</smiles> is a triol consisting of 1-iminobutane with three hydroxy substituents placed at positions 2, 3 and 4. It is an aldimine and a triol. It derives from a hydride of a butane.


The molecule <smiles>C[C@H](C[C@H]([C@H]([C@H]([C@H](CN)O)O)O)O)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C</smiles> is a member of the class of hopanoids that is bacteriohopane-31,32,33,34-tetrol carrying an additional amino substituent at position 35. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a primary amino compound and a tetrol.


The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)OC[C@@H]1C)C)OC)C</smiles> is 1-(4-chlorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O</smiles> is beta-D-GalNAc-(1->3)-D-Gal with beta configuration at the anomeric carbon of the Gal residue. It is also related to or classified as beta-D-GalNAc-(1->3)-D-Gal  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is 1-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(NC=N1)C[C@@H](C=O)N</smiles> is an amino aldehyde obtained by partial reduction of the carboxy group of L-histidine It is an amino aldehyde and a member of imidazoles. It is a conjugate base of a L-histidinal(1+).


The molecule <smiles>C(CCCCO)CCCC(=O)O</smiles> is an omega-hydroxy fatty acid that is nonanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a nonanoic acid.


The molecule <smiles>C[C@H]1C(=O)[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C)O</smiles> is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium doianum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone, a hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a hydride of a friedelane.


The molecule <smiles>CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C</smiles> <smiles>CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C</smiles> is Veraguamide B. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C([O-])=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C([O-])=O</smiles> is dicarboxylate anion of gibberellin A19. It is also related to or classified as gibberellin carboxylic acid anion .


The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1</smiles> <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1</smiles> is an atropine with a 2S-configuration. Its functional parent is (S)-tropic acid . It is also related to or classified as tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate  .


The molecule <smiles>CC/C=C\\C[C@@H]1[C@H](CCC1=O)CC(=O)OC</smiles> is a jasmonate ester that is the methyl ester of jasmonic acid. It has a role as a member of jasmonates, a plant metabolite and a plant hormone. It is a jasmonate ester and a methyl ester.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA.


The molecule <smiles>COc1cc(OC)c(C)c(c1)-c1cc2c(O)cc(OC)cc2o1</smiles> <smiles>COc1cc(OC)c(C)c(c1)-c1cc2c(O)cc(OC)cc2o1</smiles> is Stemofuran P. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(O)C1N(C(=O)CNC(=O)C(N)CC(C)C)CCC1</smiles> <smiles>O=C(O)C1N(C(=O)CNC(=O)C(N)CC(C)C)CCC1</smiles> is A tripeptide composed of L-leucine, glycine and L-proline amino acids joined in sequence by peptide linkages. Its functional parent is glycine . Its functional parent is L-leucine . Its functional parent is L-proline . It is also related to or classified as tripeptide  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C76 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(CC(=O)O)O</smiles> is a long-chain fatty acid that is icosanoic acid carrying a 3-hydroxy substituent. It has a role as a metabolite. It is a 3-hydroxy fatty acid and a long-chain fatty acid. It derives from an icosanoic acid. It is a conjugate acid of a 3-hydroxyicosanoate.


The molecule <smiles>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 a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of nonanoic acid. It derives from a nonanoic acid and a coenzyme A. It is a conjugate acid of a nonanoyl-CoA(4-).


The molecule <smiles>COc1c(C)c(OC)c(C)c(c1C)-c1cc2c(O)cccc2o1</smiles> <smiles>COc1c(C)c(OC)c(C)c(c1C)-c1cc2c(O)cccc2o1</smiles> is Stemofuran O. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C</smiles> <smiles>CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C</smiles> is Veraguamide A. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>C1CCC(CC1)NC\\2C3=C(C=CC(=C3)Br)C(=O)/C2=C/C4=CC=CC=C4</smiles> is an aromatic ketone that is 2,3-dihydro-1H-inden-1-one which is substituted at positions 2, 3, and 5 by (E)-benzylidene, cyclohexylamino, and bromine, respectively. A hyperactivator of fibroblast growth factor signaling in transgenic zebrafish that is devoid of developmental toxicity and restores defective MAPK activity caused by overexpression of DUSP1 and DUSP6 in mammalian cells. It has a role as an antineoplastic agent and an apoptosis inducer. It is a secondary amino compound, an aromatic ketone, an organobromine compound, an enone and a member of indanones.


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


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O</smiles> is a fluorescin compound having a hexadecanoylamino substituent at the 5-position. It has a role as a fluorochrome. It is a xanthene dye and an amidobenzoic acid. It derives from a fluorescin.


The molecule <smiles>CCCCP(=O)(O)O</smiles> is a member of the class of phosphonic acids that is phosphonic acid having a butyl group attached to the phosphorous atom.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is an octatriacontapentaenoate that is the conjugate base of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid.


The molecule <smiles>Cl.CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12</smiles> <smiles>Cl.CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12</smiles> is A hydrochloride salt obtained by reaction of (2R,3S)-EHNA with one equivalent of hydrochloric acid. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor . It has the role of EC 3.5.4.4 (adenosine deaminase) inhibitor . It is also related to or classified as hydrochloride .


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


The molecule <smiles>O[C@@](c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl</smiles> <smiles>O[C@@](c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl</smiles> is A (2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol that has S configuration. It is also related to or classified as (2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol  .


The molecule <smiles>C(CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by removal of protons from the three carboxy groups as well as protonation of the amino group of gamma-Glu-Glu; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Glu.


The molecule <smiles>CC(=C)[C@@H]1CC=C2C[C@@](CC[C@@H]2[C@@]1(C)CCC(=O)O)(C)C=C</smiles> is a diterpenoid of the class of secoisopimarane isolated from Salvia cinnabarina and has been shown to exhibit antispasmodic, hypotensive and antibacterial activities. It has a role as a metabolite, an antispasmodic drug and an antibacterial agent. It is a diterpenoid, a carbobicyclic compound and a monocarboxylic acid.


The molecule <smiles>Cn1cncc1C1=C(C(=O)NC1=O)c1c[nH]c2cc(Br)ccc12</smiles> <smiles>Cn1cncc1C1=C(C(=O)NC1=O)c1c[nH]c2cc(Br)ccc12</smiles> is didemnimide D. It has the role of metabolite . It is also related to or classified as indoles , pyrroles , maleimides .


The molecule <smiles>O1[C@@]2([C@]([C@]3([C@@](C(CCC3)(C)C)(CC2)[H])C)(CC(=C1C(O)=O)C4=C(N=C(C=C4)C(O)=O)C(O)=O)[H])C</smiles> <smiles>O1[C@@]2([C@]([C@]3([C@@](C(CCC3)(C)C)(CC2)[H])C)(CC(=C1C(O)=O)C4=C(N=C(C=C4)C(O)=O)C(O)=O)[H])C</smiles> is thallusin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>COc1cc(OC)cc(c1)-c1cc2c(O)cc(OC)cc2o1</smiles> <smiles>COc1cc(OC)cc(c1)-c1cc2c(O)cc(OC)cc2o1</smiles> is Stemofuran N. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)C[C@H](C(C)(C)O)O)O)O</smiles> is a cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5-diene substituted by hydroxy groups at positions 2, 16, 20, 24 and 25 and oxo groups at positions 1, 11 and 22. It has a role as a plant metabolite. It is a cucurbitacin and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-Gal-(1->2)alpha-DGal glycosyl group at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antigen.


The molecule <smiles>OC1=CC=CC(=S)C2=C1C(=O)OS2</smiles> <smiles>OC1=CC=CC(=S)C2=C1C(=O)OS2</smiles> is A thiocarbonyl compound that is 3,8-dihydrocyclohepta[c][1,2]oxathiole substituted at positions 3, 4 and 8 by oxo, hydroxy, and thiocarbonyl groups, respectively. It is an antibiotic first isolated in 1984 from the fermentation broth of Pseudomonas sp. CB104. It has the role of antibacterial agent . It has the role of marine metabolite . It has the role of bacterial metabolite .    It is also related to or classified as thionoester  . It is also related to or classified as organic heterobicyclic compound , organic hydroxy compound , organosulfur heterocyclic compound , thiocarbonyl compound .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O)CO)CO)O)O)O)CO)CO)O)O)O)O)O)O)O</smiles> is a heptasaccharide consisting of two alpha-maltotriose units linked (1->6), with a further alpha-D-glucose unit linked to O-6 of the glucose residue at the non-reducing end. It derives from an alpha-maltotriose.


The molecule <smiles>CCC[NH+](C\C=C\I)C1CCc2ccc(O)cc2C1</smiles> <smiles>CCC[NH+](C\C=C\I)C1CCc2ccc(O)cc2C1</smiles> is an organic cation that is the conjugate acid of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol, arising from protonation of the tertiary amino function. It is a conjugate acid of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA(4-).


The molecule <smiles>CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC(=C(C=C7)O)OS(=O)(=O)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O</smiles> is a cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It is used as the sodium salt for the treatment of invasive candidiasis, and of aspergillosis in patients who are intolerant of other therapy. It has a role as an antiinfective agent. It is an echinocandin and an antibiotic antifungal drug.


The molecule <smiles>COc1cc(O)c(C)c(c1)-c1cc2c(O)cc(OC)cc2o1</smiles> <smiles>COc1cc(O)c(C)c(c1)-c1cc2c(O)cc(OC)cc2o1</smiles> is Stemofuran M. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>Cn1cncc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12</smiles> <smiles>Cn1cncc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12</smiles> is didemnimide C. It has the role of metabolite . It is also related to or classified as indoles , pyrroles , maleimides .


The molecule <smiles>[O-]C(=O)c1ccccn1</smiles> <smiles>[O-]C(=O)c1ccccn1</smiles> is A pyridinemonocarboxylate resulting from the removal of a proton from the carboxy group of picolinic acid. It is also related to or classified as pyridinemonocarboxylate .


The molecule <smiles>C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3</smiles> is an N-arylpiperazine that is 2-(piperazin-1-yl)pyridine in which the amino hydrogen is replaced by a 3-(4-fluobenzoyl)propyl group. Used mainly as a tranquiliser for pigs and elephants. It has a role as an antipsychotic agent and a dopaminergic antagonist. It is a N-arylpiperazine, a N-alkylpiperazine, an aminopyridine, a tertiary amino compound, a member of monofluorobenzenes and an aromatic ketone.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-beta-D-Galp.


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid that is 5beta-cholan-24-oic acid bearing three hydroxy substituents at positions 3alpha, 7beta and 12alpha. It has a role as a human urinary metabolite and an EC 1.1.1.159 (7alpha-hydroxysteroid dehydrogenase) inhibitor. It is a bile acid, a 3alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a C24-steroid, a trihydroxy-5beta-cholanic acid and a 7beta-hydroxy steroid. It is a conjugate acid of an ursocholate.


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


The molecule <smiles>C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)CO</smiles> is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional hydroxy susbstituent at position 18. It has a role as a human urinary metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-5alpha-steroid, an androstanoid and a 18-hydroxy steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It derives from a hydride of a 5alpha-androstane.


The molecule <smiles>CCCN(C\C=C\I)C1CCc2ccc(O)cc2C1</smiles> <smiles>CCCN(C\C=C\I)C1CCc2ccc(O)cc2C1</smiles> is A tertiary amino compound that consists of 2-amino-7-hydroxytetralin in which the two amino hydrogens are substituted by 2E)-3-iodoallyl and propyl groups. This ligand has uniquely high affinity and selectivity for the D3 receptor. It has the role of dopamine agonist . It is also related to or classified as phenols  .  It is also related to or classified as organoiodine compound  . It is also related to or classified as tetralins , tertiary amino compound .


The molecule <smiles>[Rn]</smiles> <smiles>[Rn]</smiles> is A monoatomic radon that has an oxidation state of zero. It is also related to or classified as monoatomic radon .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of two 2-acetamido-beta-D-galactopyranse residues linked by a (1->4) glycosidic bond. Its functional parent is N-acetyl-beta-D-galactosamine . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>O[C@](c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl</smiles> <smiles>O[C@](c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl</smiles> is A (2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol that has R configuration. It is also related to or classified as (2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol  .


The molecule <smiles>CC[C@H](C[C@H]1CCC[C@]2(O1)C[C@H]3[C@@H]([C@@H](O2)C[C@]4([C@@H](CC(O4)(C)C)/C=C/CCCCC[C@@]([C@@H]([C@H]([C@@H]([C@H]([C@@H]([C@](/C=C/C(=O)O3)(C)O)O)C)O)O[C@H]5CC[C@@H]([C@@H](O5)C)N(C)C)O)(C)O)O)C)O</smiles> is a macrolide antibiotic that was originally isolated from the culture broths of Streptomyces hygroscopicus var. ossamyceticus. It has a role as an antineoplastic agent and a bacterial metabolite. It is a macrolide antibiotic, a spiroketal, a cyclic hemiketal, a secondary alcohol, a tertiary alcohol and an organic heterotetracyclic compound.


The molecule <smiles>CC(C)C1=C[C@@]23[C@H](CC1)[C@]4(CCCC([C@@H]4C[C@H]2O)(C)C)C(=O)O3</smiles> is an abietane diterpenoid found in the medicinal plant Isodon rubescens that is 7alpha,8beta-dihydroxyabiet-13-ene in which the 20-methyl group has undergone formal oxidation to the corresponding carboxy group and condensed with the 8-hydroxy group to give the corresponding gamma-lactone. It has shown inhibitory activity against biofilm formation of the dental bacterium Streptococcus mutans. It has a role as an antibacterial agent and a plant metabolite. It is a tetracyclic diterpenoid, a gamma-lactone, a secondary alcohol, an olefinic compound and an abietane diterpenoid.


The molecule <smiles>COc1cc(O)c(C)c(CCc2cccc(O)c2OC)c1</smiles> <smiles>COc1cc(O)c(C)c(CCc2cccc(O)c2OC)c1</smiles> is Stilbostemin F. It has the role of metabolite . It is also related to or classified as stilbenoid .


The molecule <smiles>Brc1ccc2c(c[nH]c2c1)C1=C(C(=O)NC1=O)c1c[nH]cn1</smiles> <smiles>Brc1ccc2c(c[nH]c2c1)C1=C(C(=O)NC1=O)c1c[nH]cn1</smiles> is didemnimide B. It has the role of metabolite . It is also related to or classified as indoles , pyrroles , maleimides .


The molecule <smiles>[Ca++].CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNC2=C1C(=O)NC(N)=N2</smiles> <smiles>[Ca++].CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNC2=C1C(=O)NC(N)=N2</smiles> is an organic calcium salt of (6S)-5-methyltetrahydrofolic acid. It has the role of antidepressant . It is also related to or classified as organic calcium salt .


The molecule <smiles>COC1=C(C(=C(C(=C1)C2=CC=CC=C2)OC)O)C3=CC=C(C=C3)O</smiles> is a para-terphenyl that is the 4''-deoxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of phenols. It derives from a terphenyllin.


The molecule <smiles>C(C(=O)[O-])OP(=O)([O-])[O-]</smiles> is trianion of 2-phosphoglycolic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It has a role as a human metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 2-phosphoglycolic acid.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)C)O)O</smiles> is a hydroxy ketone ascaroside obtained by formal condensation of the hydroxy group of (5R)-5-hydroxyhexan-2-one with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause, and also synergises with ascr#3, ascr#4, and ascr#8 in male attraction. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is a methyl ketone and a hydroxy ketone ascaroside. It derives from a (5R)-5-hydroxyhexan-2-one.


The molecule <smiles>O=C1OC(=O)C2=C1C[C@H](C(=C(C(=O)O)C[C@@H](C2)CCC/C=C/COC(=O)C)C(=O)O)CCCCCCCC</smiles> <smiles>O=C1OC(=O)C2=C1C[C@H](C(=C(C(=O)O)C[C@@H](C2)CCC/C=C/COC(=O)C)C(=O)O)CCCCCCCC</smiles> is Rubratoxin acid D. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C)C)OC)C</smiles> is N-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC1=C(C=CC(=C1[N+](=O)[O-])C=CC2=NC3=C(C=CC=C3OC(=O)C)C=C2)OC(=O)C</smiles> <smiles>CCOC1=C(C=CC(=C1[N+](=O)[O-])C=CC2=NC3=C(C=CC=C3OC(=O)C)C=C2)OC(=O)C</smiles> is acetic acid [4-[2-(8-acetyloxy-2-quinolinyl)ethenyl]-2-ethoxy-3-nitrophenyl] ester. It is also related to or classified as aromatic ether , C-nitro compound .


The molecule <smiles>CC(C)=CCC\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\Cc1cc(ccc1O)C(O)=O</smiles> <smiles>CC(C)=CCC\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\Cc1cc(ccc1O)C(O)=O</smiles> is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 is substituted by a decaprenyl group. It is a conjugate acid of 4-hydroxy-3-all-trans-decaprenylbenzoate . It is also related to or classified as monohydroxybenzoic acid , olefinic compound .