The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A glycosylgalactose consisting of beta-D-galactose having an alpha-L-fucosyl residue attached at the 2-position. It has the role of epitope . It is also related to or classified as alpha-L-Fucp-(1->2)-D-Galp  .


The molecule <smiles>O[C@H]1[C@@]2([C@@H]3C(=CC[C@H]2C[C@H](C1)O)[C@H]4[C@](/C(=C/CCC(=C)C(C)C)/CC4)(C)CC3)C</smiles> <smiles>O[C@H]1[C@@]2([C@@H]3C(=CC[C@H]2C[C@H](C1)O)[C@H]4[C@](/C(=C/CCC(=C)C(C)C)/CC4)(C)CC3)C</smiles> is Abscisterol E. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C(C(CCSSCCC(C(=O)[O-])[NH3+])[NH3+])([O-])=O</smiles> <smiles>C(C(CCSSCCC(C(=O)[O-])[NH3+])[NH3+])([O-])=O</smiles> is dizwitterionic form of homocystine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)O)C</smiles> is the S enantiomer of camphorsulfonic acid. It is a conjugate acid of a (S)-camphorsulfonate. It is an enantiomer of a (R)-camphorsulfonic acid.


The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@H](CC1)CC4=C3NC5=C4C=C6C(=C5)C=7[C@H](C6)C(OC(C7)(C)C)(C)C)C)(CC[C@@H]8O[C@@H]([C@H](OC(=O)C)C=C28)C(O)(C)C)C</smiles> <smiles>O[C@]12[C@@]([C@@]3([C@@H](CC1)CC4=C3NC5=C4C=C6C(=C5)C=7[C@H](C6)C(OC(C7)(C)C)(C)C)C)(CC[C@@H]8O[C@@H]([C@H](OC(=O)C)C=C28)C(O)(C)C)C</smiles> is Janthitrem G. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@]1(CC[C@@H](O)[C@]2(O1)O[C@@]([H])(CC(C)=C2)[C@H](C)\C=C\[C@@]1([H])CC[C@@]2(CC[C@@]3([H])O[C@]([H])([C@@H](O)C[C@H](C)[C@@]4([H])O[C@@]5(CCCCO5)CC[C@H]4C)C(=C)[C@@H](O)[C@]3([H])O2)O1)C[C@@](C)(O)C(O)=O</smiles> <smiles>[H][C@]1(CC[C@@H](O)[C@]2(O1)O[C@@]([H])(CC(C)=C2)[C@H](C)\C=C\[C@@]1([H])CC[C@@]2(CC[C@@]3([H])O[C@]([H])([C@@H](O)C[C@H](C)[C@@]4([H])O[C@@]5(CCCCO5)CC[C@H]4C)C(=C)[C@@H](O)[C@]3([H])O2)O1)C[C@@](C)(O)C(O)=O</smiles> is A polycyclic ether that is produced by several species of dinoflagellates, and is known to accumulate in both marine sponges and shellfish.  A polyketide, polyether derivative of a C38 fatty acid, it is one of the primary causes of diarrhetic shellfish poisoning (DSP). It is a potent inhibitor of specific protein phosphatases and is known to have a variety of negative effects on cells. It has the role of calcium ionophore . It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor . It has the role of marine metabolite . It is also related to or classified as polycyclic ether .


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


The molecule <smiles>CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O</smiles> <smiles>CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O</smiles> is flutamide. It has the role of androgen antagonist . It has the role of antineoplastic agent . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as (trifluoromethyl)benzenes .


The molecule <smiles>C1=NC(=C(N1)C(=O)N)N</smiles> is an aminoimidazole in which the amino group is at C-5 with a carboxamido group at C-4. It has a role as a mouse metabolite. It is an aminoimidazole and a monocarboxylic acid amide.


The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C</smiles> <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C</smiles> is A  carotenone that is beta-carotene in which the 4 position has undergone formal oxidation to afford the corresponding ketone. Isolated as orange-red crystals, it is widely distributed in marine invertebrates. It has the role of cofactor . It has the role of animal metabolite . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as carotenone .


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)CC3=CN=CC=C3</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)CC3=CN=CC=C3</smiles> is 2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-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>CC1=CC(=CC=C1)CO</smiles> is a methylbenzyl alcohol that is toluene in which one of the meta hydrogens has been replaced by a hydroxymethyl group. It is a primary alcohol and a methylbenzyl alcohol.


The molecule <smiles>[C@]12(O[C@@](CC(=C1)C)([C@@H](/C=C/[C@@]3(O[C@@]4(O[C@@]5([C@](O[C@]([C@H](C[C@@H]([C@]6(O[C@]7(CC[C@H]6C)[C@@H](CCCO7)C)[H])C)O)(C([C@H]5O)=C)[H])(CC4)[H])[H])CC3)[H])C)[H])O[C@@H](CC[C@H]2O)C[C@@](C(O)=O)(C)O</smiles> <smiles>[C@]12(O[C@@](CC(=C1)C)([C@@H](/C=C/[C@@]3(O[C@@]4(O[C@@]5([C@](O[C@]([C@H](C[C@@H]([C@]6(O[C@]7(CC[C@H]6C)[C@@H](CCCO7)C)[H])C)O)(C([C@H]5O)=C)[H])(CC4)[H])[H])CC3)[H])C)[H])O[C@@H](CC[C@H]2O)C[C@@](C(O)=O)(C)O</smiles> is A ketal that is a marine toxin structurally related to okadaic acid.  Produced by dinoflagellates it is known to accumulate in shellfish and cause diarrhoeic shellfish poisoning. It is an inhibitor of serine/threonine protein phosphatases 1 (PP1) and PP2A and has been shown to promote cancer cell growth in tumour cell lines and animal models. It has the role of toxin . It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor . It has the role of animal metabolite . It has the role of marine metabolite . Its functional parent is okadaic acid . It is also related to or classified as ketal .


The molecule <smiles>C[NH2+]CCCC[NH3+]</smiles> <smiles>C[NH2+]CCCC[NH3+]</smiles> is dication of N-methylputrescine arising from protonation of both amino groups; major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of N-methylputrescine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C1=C(OC(=C1)C(O)O)C=O</smiles> is a member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively. It is a member of furans, an arenecarbaldehyde and an aldehyde hydrate.


The molecule <smiles>OC(=O)C(=O)CF</smiles> <smiles>OC(=O)C(=O)CF</smiles> is A pyruvic acid derivative having a 3-fluoro substituent. Its functional parent is pyruvic acid . It is a conjugate acid of 3-fluoropyruvate . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as organofluorine compound  .


The molecule <smiles>OC1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>OC1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O</smiles> is an analogue of futalosine lacking the hypoxanthine moiety. Its functional parent is futalosine . It is a conjugate acid of dehypoxanthine futalosinate . It is also related to or classified as benzoic acids .


The molecule <smiles>NC(CS)C(O)=O</smiles> <smiles>NC(CS)C(O)=O</smiles> is A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. It has the role of fundamental metabolite . It is a conjugate acid of cysteinate(1-) . It is also related to or classified as polar amino acid  .  It is also related to or classified as alpha-amino acid  . It is also related to or classified as sulfur-containing amino acid .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@]([C@]1(CC/C(=C/CO)/CO)O)(CCCC2(C)C)C</smiles> is a labdane diterpenoid that is peregrinol in which one of the hydrogens of the methyl group attached to the double bond has been replaced by a hydroxy group. It is a tertiary alcohol, a labdane diterpenoid, a carbobicyclic compound, a primary allylic alcohol and a triol. It derives from a peregrinol.


The molecule <smiles>[H][C@]12CCCN3O[Fe-3]456(ON(CCC[C@]([H])(NC(=O)CNC(=O)CNC(=O)CNC1=O)C(=O)N[C@@]([H])(CCCN(O4)C(C)=[O+]5)C(=O)N2)C(C)=[O+]6)[O+]=C3C</smiles> <smiles>[H][C@]12CCCN3O[Fe-3]456(ON(CCC[C@]([H])(NC(=O)CNC(=O)CNC(=O)CNC1=O)C(=O)N[C@@]([H])(CCCN(O4)C(C)=[O+]5)C(=O)N2)C(C)=[O+]6)[O+]=C3C</smiles> is A member of the class of ferrichromes that is an iron(III) chelate of a homodetic cyclic peptide made up of a tripeptide of glycine and a tripeptide of N(4)-acetyl-N(4)-hydroxy-L-ornithine. It has the role of Escherichia coli metabolite . It is also related to or classified as ferrichromes  .


The molecule <smiles>[C@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(C=C)[H])[H])[H]</smiles> <smiles>[C@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(C=C)[H])[H])[H]</smiles> is an organic cation that is the conjugate acid of 6-O-methyldeacetylipecoside, arising from protonation of the secondary amino group; major species at pH 7.3. Its functional parent is deacetylipecoside(1+) . It is also related to or classified as organic anion , ammonium ion derivative .


The molecule <smiles>C(C(CS(=O)(=O)O)O)O</smiles> is an alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of propane-1,2-diol by a sulfonic acid group. It has a role as a metabolite. It is an alkanesulfonic acid and a member of propane-1,2-diols. It is a conjugate acid of a 3-sulfopropanediol(1-).


The molecule <smiles>[O-]C(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12</smiles> <smiles>[O-]C(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12</smiles> is the anion of 3-(5-benzyloxyindol-3-yl)pyruvic acid. Its functional parent is pyruvate . It is also related to or classified as indol-3-yl carboxylic acid anion .


The molecule <smiles>CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO</smiles> <smiles>CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO</smiles> is A 2-deoxy-D-glucoside consisting of N-acetyl-D-glucosamine attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage. It is also related to or classified as 2-deoxy-D-glucoside .


The molecule <smiles>Nc1cc(ccc1O)C(O)=O</smiles> <smiles>Nc1cc(ccc1O)C(O)=O</smiles> is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional amino substitutent at position 3. It is a conjugate acid of 3-amino-4-hydroxybenzoate . It is also related to or classified as aminobenzoic acid , monohydroxybenzoic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxystearoyl-CoA. It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-11695. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a beta-D-glucoside that is egonol in which the hydroxy hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as a rat metabolite, a mouse metabolite, a plant metabolite and a fungal metabolite. It is a beta-D-glucoside, a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles, a biaryl and a monosaccharide derivative. It derives from an egonol.


The molecule <smiles>O1[C@@H](OC2=C(OC)C=C([C@H]3OC[C@@H]4[C@@H]3CO[C@H]4C5=CC(OC)=C(O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)C(=C5)OC)C=C2OC)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O</smiles> <smiles>O1[C@@H](OC2=C(OC)C=C([C@H]3OC[C@@H]4[C@@H]3CO[C@H]4C5=CC(OC)=C(O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)C(=C5)OC)C=C2OC)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O</smiles> is Eleutheroside E. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> is N-acetyl-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine. It is a conjugate acid of 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactosamine(1-) . It is also related to or classified as amino disaccharide , galactosamine oligosaccharide .


The molecule <smiles>[H][C@]12CC[C@](C)(C=C)[C@H]([N+]#C)[C@]1([H])C1=C(NC3=CC=CC(=C13)C2(C)C)C(C)(C)C=C</smiles> <smiles>[H][C@]12CC[C@](C)(C=C)[C@H]([N+]#C)[C@]1([H])C1=C(NC3=CC=CC(=C13)C2(C)C)C(C)(C)C=C</smiles> is an organic cation that is the conjugate acid of ambiguine H resulting from the protonation of the isocyano group; Major microspecies at pH 7.3. It is a conjugate acid of ambiguine H . It is also related to or classified as organic cation .


The molecule <smiles>C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N</smiles> is an epoxide and metabolite of carbamazepine. It has a role as a marine xenobiotic metabolite, a drug metabolite and an allergen. It is an epoxide, a member of ureas and a dibenzoazepine. It derives from a carbamazepine.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion arising from global deprotonation of the pentaphosphate OH groups of P(1),P(5)-bis(5'-adenosyl) pentaphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC(=CC(=C1)O)CC(=O)O</smiles> is a monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of phenols. It derives from an acetic acid. It is a conjugate acid of a 3-hydroxyphenylacetate.


The molecule <smiles>O1C2=C(C[C@]3(C(=C)[C@@H](O)CC[C@@]3(C2)C)[H])C(=C1)C</smiles> <smiles>O1C2=C(C[C@]3(C(=C)[C@@H](O)CC[C@@]3(C2)C)[H])C(=C1)C</smiles> is an organic heterotricyclic compound that is (4aR,8aR)-8a-methyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan substituted by a methyl group, methylidene group and a hydroxy group at positions 3, 5 and 6S, respectively. It is a sesquiterpenoid isolated from the plant, Atractylodes lancea. It has the role of mouse metabolite . It has the role of plant metabolite . It is also related to or classified as sesquiterpenoid , organic heterotricyclic compound , organic hydroxy compound .


The molecule <smiles>O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C(O)=O</smiles> <smiles>O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C(O)=O</smiles> is 4-coumaroylshikimic acid. Its functional parent is shikimic acid . It is a conjugate acid of 4-coumaroylshikimate . It is also related to or classified as cyclohexenecarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>[H+].CS([O-])(=O)=O.CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1</smiles> <smiles>[H+].CS([O-])(=O)=O.CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1</smiles> is pefloxacin mesylate. It has the role of antibacterial drug . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>Cl.CCN1CCC(C1C)=C1C2=CC=CC=C2CCC2=CC=CC=C12</smiles> <smiles>Cl.CCN1CCC(C1C)=C1C2=CC=CC=C2CCC2=CC=CC=C12</smiles> is the hydrochloride salt of piroheptine. It has the role of antiparkinson drug . It has the role of muscarinic antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>CC(C)CCCCCCCCC/C=C\\C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is cis-2-tetradecenoic acid in which one of the hydrogens at position 13 has been replaced by a methyl group. It is an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid and a monounsaturated fatty acid.


The molecule <smiles>C1OC2=C(O1)C=C(C=C2)NNC3=C(N=NC3=O)N</smiles> <smiles>C1OC2=C(O1)C=C(C=C2)NNC3=C(N=NC3=O)N</smiles> is 5-amino-4-(1,3-benzodioxol-5-ylhydrazo)-3-pyrazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C(OCCC1=CC=C(O)C=C1)CCC(=O)O</smiles> <smiles>O=C(OCCC1=CC=C(O)C=C1)CCC(=O)O</smiles> is 4-(4-hydroxyphenethoxy)-4-oxobutanoic acid. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>NCCS</smiles> <smiles>NCCS</smiles> is an amine that consists of an ethane skeleton substituted with a thiol group at C-1 and an amino group at C-2. It has the role of geroprotector . It has the role of radiation protective agent . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is ethylamine . It is also related to or classified as thiol  . It is also related to or classified as amine  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is 3-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCC(=O)O)O)CCO</smiles> is a DiHETE that is 8-HETE carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a dihydroxyicosatetraenoic acid and an omega-hydroxy fatty acid. It derives from an 8-HETE. It is a conjugate acid of an 8,20-DiHETE(1-).


The molecule <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> is mauritine F. It has the role of metabolite . It is also related to or classified as cyclic peptide .


The molecule <smiles>[C@@]123[C@]4(N(CCC[C@]4(CC(=C1NC5=C2C=CC=C5)C(OC)=O)C(C)OC(=O)C)CC3)[H]</smiles> <smiles>[C@@]123[C@]4(N(CCC[C@]4(CC(=C1NC5=C2C=CC=C5)C(OC)=O)C(C)OC(=O)C)CC3)[H]</smiles> is an Aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted by a methoxycarbonyl group at position 3 and by an acetoxy group at position 20. It has the role of plant metabolite .  It is also related to or classified as methyl ester  .  It is also related to or classified as acetate ester  . It is also related to or classified as enamine  . It is also related to or classified as Aspidosperma alkaloid , organic heteropentacyclic compound , tertiary amino compound .


The molecule <smiles>O[C@H]([C@@H](NC(=O)[C@@H](NC(OC)=O)C(C)C)CC1=CC=CC=C1)CN(NC(=O)[C@@H](NC(OC)=O)C(C)C)CCC(C)C</smiles> <smiles>O[C@H]([C@@H](NC(=O)[C@@H](NC(OC)=O)C(C)C)CC1=CC=CC=C1)CN(NC(=O)[C@@H](NC(OC)=O)C(C)C)CCC(C)C</smiles> is 5-Azanonane deriv. It is also related to or classified as benzenes , organic amino compound .


The molecule <smiles>C1=CC=C2C(=C1)C(=[NH2+])C=C3C2=NC4=C(O3)C=C(C=C4)N</smiles> is a cationic heterotetracyclic fluorescent dye derived from benzo[a]phenoxazine. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation.


The molecule <smiles>O=C(OCC(O)CO)/C=C/C1=CC(OC)=C(O)C=C1</smiles> <smiles>O=C(OCC(O)CO)/C=C/C1=CC(OC)=C(O)C=C1</smiles> is an enoate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with the 1-hydroxy group of glycerol. It has the role of antioxidant . It has the role of ultraviolet filter . It has the role of plant metabolite . Its functional parent is trans-ferulic acid . Its functional parent is glycerol . It is also related to or classified as phenols  .  It is also related to or classified as 1-monoglyceride  . It is also related to or classified as enoate ester  . It is also related to or classified as aromatic ether .


The molecule <smiles>[H]C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H]</smiles> <smiles>[H]C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H]</smiles> is A penicillanic acid having a (6R)-formamido substituent. Its functional parent is 6-aminopenicillanic acid . It is a conjugate acid of 6-formamidopenicillanate . It is also related to or classified as penicillanic acids .


The molecule <smiles>C([N+](C)(C)C)CCC(=O)OC.[Cl-]</smiles> <smiles>C([N+](C)(C)C)CCC(=O)OC.[Cl-]</smiles> is the chloride salt of carpronium. It is a hair growth stimulant used for the treatment of alopecia. It has the role of vasodilator agent . It has the role of muscarinic agonist .  It is also related to or classified as methyl ester  . It is also related to or classified as chloride salt , quaternary ammonium salt .


The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)[C-]=C(C(=O)O2)C3=NC4=CC=CC=C4N3C.CCN(CC)C1=CC2=C(C=C1)[C-]=C(C(=O)O2)C3=NC4=CC=CC=C4N3C.C/C(=C/C(=O)C)/O.[Ir]</smiles> is an iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one units. It has a role as a fluorochrome. It is an iridium coordination entity and an organoiridium compound.


The molecule <smiles>C1(=CC(=C(C(=C1)OC)O)O)/C=C/C(O)=O</smiles> <smiles>C1(=CC(=C(C(=C1)OC)O)O)/C=C/C(O)=O</smiles> is the E-isomer of 5-hydroxyferulic acid. It is a conjugate acid of (E)-5-hydroxyferulate . It is also related to or classified as 5-hydroxyferulic 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](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)COC(=O)C)O)NC(=O)C)C)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)OC(=O)C)O)O)O</smiles> is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by addition of acetyl groups to 40% of the O-6 positions of the GlcNAc residue and to either O-3 or O-4 of many of the Rha(III) residues (30% to O-3; 20% to O-4). The structure provided is representative of that in Shigella flexneri serotype Y and shows the most common repeating unit. It has a role as an antigen.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a beta-D-Gal-(1->3)-D-GalNAc having beta-configuration at the reducing end anomeric centre. It has a role as an epitope. It is a beta-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.


The molecule <smiles>NC(CCSCC(N)C(O)=O)C(O)=O</smiles> <smiles>NC(CCSCC(N)C(O)=O)C(O)=O</smiles> is A modified amino acid generated by enzymic means from homocysteine and serine. It has the role of metabolite . It is also related to or classified as organic sulfide  . It is also related to or classified as cystathionines .


The molecule <smiles>OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion that is the conjugate base of D-glucopyranuronic acid. It has the role of Escherichia coli metabolite . It has the role of human metabolite .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>CCCCCCCC(=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](CCCCCCCCCCCCC2=CC=CC=C2)O)O</smiles> is a synthetic sphingoid in which C16 phytosphingosine is substituted at O-1, C-16 and N with respectively an alpha-D-galactopyranosyl group, a phenyl group and an octanoyl group. It derives from a C16 phytosphingosine.


The molecule <smiles>[O-]C(=O)[C@@H](NC(=O)CC[NH3+])CC=1N=CN(C1)C</smiles> <smiles>[O-]C(=O)[C@@H](NC(=O)CC[NH3+])CC=1N=CN(C1)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>[O-]C(/C=C/C1=CC(=C(O)C(=C1)O)OC)=O</smiles> <smiles>[O-]C(/C=C/C1=CC(=C(O)C(=C1)O)OC)=O</smiles> is the E-isomer of 5-hydroxyferulate. Major species at pH 7.3. It is also related to or classified as 5-hydroxyferulate  .


The molecule <smiles>O1C(C2=CC(OC)=C(OC)C=C2)=C(O)C(=O)C=3C1=CC(O)=CC3O</smiles> <smiles>O1C(C2=CC(OC)=C(OC)C=C2)=C(O)C(=O)C=3C1=CC(O)=CC3O</smiles> is 3',4'-Di-O-methylquercetin. It is a conjugate acid of quercetin 3',4'-dimethyl ether(2-) . It is also related to or classified as hydroxyflavan .


The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2OC(=CC3=O)C(F)F</smiles> <smiles>C1=CC=C2C(=C1)C=CC3=C2OC(=CC3=O)C(F)F</smiles> is 2-(difluoromethyl)-4-benzo[h][1]benzopyranone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)O</smiles> is the (S)-enantiomer of 3-phenyllactic acid. It is a (2S)-2-hydroxy monocarboxylic acid and a 3-phenyllactic acid. It is a conjugate acid of a (S)-3-phenyllactate. It is an enantiomer of a (R)-3-phenyllactic acid.


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


The molecule <smiles>CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)O)C</smiles> is a tetracyclic sesquiterpene lactone obtained by formal epoxidation of the 4-methylene group of pentalenolactone E. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound, a spiro-epoxide and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone F(1-).


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


The molecule <smiles>O=C1CCCC1</smiles> <smiles>O=C1CCCC1</smiles> is A cyclic ketone that consists of cyclopentane bearing a single oxo substituent. It has the role of Maillard reaction product . It is also related to or classified as cyclopentanones .


The molecule <smiles>CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC</smiles> is a member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 and a hydroxy group at the 8' position. It is an isoquinoline alkaloid, a secondary amino compound, a tertiary amino compound, a member of beta-carbolines, a member of isoquinolines and a member of phenols. It derives from a hydride of a tubulosan.


The molecule <smiles>O(C1=CC=C(O)C=C1)C/C=C\C#CC2=CC=C(O)C=C2</smiles> <smiles>O(C1=CC=C(O)C=C1)C/C=C\C#CC2=CC=C(O)C=C2</smiles> is (E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol. It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>C=1C(=CC=C(C1)/C=C/C(O)=O)OS(O)(=O)=O</smiles> <smiles>C=1C(=CC=C(C1)/C=C/C(O)=O)OS(O)(=O)=O</smiles> is an aryl sulfate that is (2E)-3-phenylprop-2-enoic acid which is substituted by a sulfooxy group at position 4. It is produced by the seagrass Zostera marina and has very promising antifouling potential against several micro- and macrofouling organisms. It has the role of antifouling biocide . It has the role of plant metabolite . It is also related to or classified as cinnamic acids , aryl sulfate .


The molecule <smiles>[C@]1([H])(C2=C(CC[NH2+]1)C=C(C(=C2)O)O)C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O)(C=C)[H])[H]</smiles> <smiles>[C@]1([H])(C2=C(CC[NH2+]1)C=C(C(=C2)O)O)C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O)(C=C)[H])[H]</smiles> is an organic cation that is the conjugate acid of N-deacetylisoipecoside aglycone, arising from protonation of the secondary amino group; major species at pH 7.3. It is also related to or classified as organic cation .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)[O-])/C)/C)/C)/C)/C)/C)C</smiles> is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl component is specified as heptaprenyl. It is a conjugate base of a 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoic acid.


The molecule <smiles>[H]C(C([O-])=O)=C1OC(=O)C=C1</smiles> <smiles>[H]C(C([O-])=O)=C1OC(=O)C=C1</smiles> is conjugate base of 4-carboxymethylenebut-2-en-4-olide. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(CCCCC[C@H]([C@H](C)[NH3+])NC(=O)[O-])(=O)[O-]</smiles> <smiles>C(CCCCC[C@H]([C@H](C)[NH3+])NC(=O)[O-])(=O)[O-]</smiles> is (7R,8S)-8-ammonio-7-(carboxylatoamino)nonanoate. Its functional parent is (7R,8S)-7,8-diammoniononanoate . It is also related to or classified as anion  .


The molecule <smiles>C1=CC(=C(C=C1Cl)O)O</smiles> is a chlorocatechol that is catechol substituted by a chloro group at position 4. It has a role as a bacterial xenobiotic metabolite. It is a member of monochlorobenzenes and a chlorocatechol.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is indican. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as indolyl carbohydrate , exopolysaccharide .


The molecule <smiles>CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O</smiles> <smiles>CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O</smiles> is the conjugate acid of O-demethylpuromycin; major species at pH 7.3. It is a conjugate acid of O-demethylpuromycin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)C</smiles> is a monohydroxybenzoic acid having the hydroxy group at the 4-position together with a geranyl group at the 3-position. It is a conjugate acid of a 3-geranyl-4-hydroxybenzoate(1-).


The molecule <smiles>C=CC1CN1</smiles> <smiles>C=CC1CN1</smiles> is A vinylaziridine that consists of aziridine having a single vinyl group located at position 2. It is also related to or classified as vinylaziridine  . It is also related to or classified as 2-vinylaziridines .


The molecule <smiles>OC1CCCC1</smiles> <smiles>OC1CCCC1</smiles> is the simplest member of the class of  cyclopentanols bearing a single hydroxy substituent. The parent of the class of cyclopentanols. It is also related to or classified as cyclopentanols .


The molecule <smiles>[C@]1([NH2+]CCC2=C1C=C(O)C(=C2)O)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O)(C=C)[H])[H])[H]</smiles> <smiles>[C@]1([NH2+]CCC2=C1C=C(O)C(=C2)O)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O)(C=C)[H])[H])[H]</smiles> is an organic cation that is the conjugate acid of deacetylipecoside aglycone, arising from protonation of the secondary amino group; major species at pH 7.3.  It is also related to or classified as terpenoid  . It is also related to or classified as organic cation .


The molecule <smiles>CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O)C)C)C</smiles> is a 14-membererd macrolide containing seven stereocentres carrying one ethyl, one hydroxy and five methyl substituents. It is the aglycone of the antibiotic narbonomycin and an intermediate in the biosynthesis of pikromycin. It has a role as a metabolite. It is a macrolide and an enone.


The molecule <smiles>O=C(N(C(C)C)C(=O)NC(C)C)[C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](N(C(=O)CC4)C)CC3)C)CC2)CC1)C</smiles> <smiles>O=C(N(C(C)C)C(=O)NC(C)C)[C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](N(C(=O)CC4)C)CC3)C)CC2)CC1)C</smiles> is Turosteride. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C=1(C[C@]2([C@@]3([NH+](CCC2)CC[C@]43C5=C(NC41)C=CC=C5)[H])[C@@H](C)OC(=O)C)C(=O)OC</smiles> <smiles>C=1(C[C@]2([C@@]3([NH+](CCC2)CC[C@]43C5=C(NC41)C=CC=C5)[H])[C@@H](C)OC(=O)C)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-echitovenine. The major species at pH 7.3. Note the stereoconfiguration of the 19 hydroxy group is based on CHEBI:144373 (and Fig. S10). It is a conjugate acid of (-)-echitovenine . It is also related to or classified as indole alkaloid cation , ammonium ion derivative .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> is A (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate in which the 4-deoxygluc-4-enosyluronic acid component has beta-D configuration. It is a conjugate acid of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-4-O-sulfonato-D-galactopyranose(2-) . It is also related to or classified as (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate .


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an alpha-D-glucoside that is alpha-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 2-naphthyl group. It has a role as a chromogenic compound. It is an alpha-D-glucoside and a member of naphthalenes. It derives from a 2-naphthol.


The molecule <smiles>O=C1O[C@@H](CC(=O)O[C@@H](CC2=C(C(=O)O[C@@H](CC(=O)O[C@@H](CC=3C(C(O[C@@H](CC(CC=4C1=C(O)C=C(O)C4)=O)C)=O)=C(O)C=C(O)C3)C)C)C(O)=CC(=C2)O)C)C</smiles> <smiles>O=C1O[C@@H](CC(=O)O[C@@H](CC2=C(C(=O)O[C@@H](CC(=O)O[C@@H](CC=3C(C(O[C@@H](CC(CC=4C1=C(O)C=C(O)C4)=O)C)=O)=C(O)C=C(O)C3)C)C)C(O)=CC(=C2)O)C)C</smiles> is Ascotrichalactone A. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>OS(=O)(=O)NC1CCCCC1</smiles> <smiles>OS(=O)(=O)NC1CCCCC1</smiles> is A member of the class of sulfamic acids that is sulfamic acid  carrying an N-cyclohexyl substituent. It has the role of human xenobiotic metabolite . It has the role of environmental contaminant . Its functional parent is sulfamic acid . It is a conjugate acid of cyclohexylsulfamate . It is also related to or classified as sulfamic acids .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A multi-methyl-branched fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of pristanoyl-CoA; major species at pH 7.3. It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>O1C(C1C)C2=C(OC(=O)C(CC)C)C=CC(OC)=C2</smiles> <smiles>O1C(C1C)C2=C(OC(=O)C(CC)C)C=CC(OC)=C2</smiles> is Thellungianin G. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CCCC(C(=O)CCC(=O)C/C=C\\CCCCCC(=O)O)O</smiles> is a monounsaturated fatty acid that is (7Z)-heptadec-7-enoic acid which is substituted by a hydroxy group at position 14 and by oxo groups at positions 10 and 13. It is a hydroxy fatty acid, an oxo fatty acid, a diketone, a hydroxy monounsaturated fatty acid and a secondary alpha-hydroxy ketone.


The molecule <smiles>C=1(C[C@@]2([C@]3([NH+](CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])C(C)OC(=O)C)C(=O)OC</smiles> <smiles>C=1(C[C@@]2([C@]3([NH+](CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])C(C)OC(=O)C)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-echitovenine. The major species at pH 7.3. Note the stereoconfiguration of the 19 hydroxy group is based on CHEBI:144371 (and Fig. S10). It is also related to or classified as indole alkaloid cation , ammonium ion derivative .


The molecule <smiles>O1C=2C(C(=O)C=C1C3=CC=CC=C3)=CC(OC)=C(O)C2</smiles> <smiles>O1C=2C(C(=O)C=C1C3=CC=CC=C3)=CC(OC)=C(O)C2</smiles> is Trigraecum. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)C1O)[C@H](O)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)C1O)[C@H](O)CO</smiles> is A mannofuranose that has D configuration. It is also related to or classified as mannofuranose  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide that consists of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).


The molecule <smiles>Cc1ncc(C[n+]2csc(CCOP(O)([O-])=O)c2C)c(N)n1</smiles> <smiles>Cc1ncc(C[n+]2csc(CCOP(O)([O-])=O)c2C)c(N)n1</smiles> is an ammonium betaine that is the conjugate base of thiamine(1+) monophosphate arising from the deprotonation of one of the phosphate hydroxy groups. It is a conjugate acid of thiamine(1+) monophosphate(2-) . It is also related to or classified as thiamine phosphate , vitamin B1 , ammonium betaine .


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


The molecule <smiles>NC1CCCCC1</smiles> <smiles>NC1CCCCC1</smiles> is A primary aliphatic amine consisting of cyclohexane carrying an amino substituent. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is also related to or classified as primary aliphatic amine  .


The molecule <smiles>CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6</smiles> <smiles>CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6</smiles> is N-[(2S,4aR,12aS)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(CCNC1=C2C(=NC=N1)N(C=N2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is an N-glycosyldihydrozeatin consisting of dihydrozeatin carrying two alpha-D-glucosyl on the oxygen and the nitrogen at position 9 in the purine ring. It has a role as an Arabidopsis thaliana metabolite. It is a N-glycosyldihydrozeatin and an alpha-D-glucoside.


The molecule <smiles>O=C(\C=C\CCCCCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> <smiles>O=C(\C=C\CCCCCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> is [12]-Shogaol.  It is also related to or classified as phenols  . It is also related to or classified as enone  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>C=1(C[C@]2([C@@]3([NH+](CC=C2)CC[C@]43C5=C(NC41)C=CC=C5)[H])[C@@H](C)OC(=O)C)C(=O)OC</smiles> <smiles>C=1(C[C@]2([C@@]3([NH+](CC=C2)CC[C@]43C5=C(NC41)C=CC=C5)[H])[C@@H](C)OC(=O)C)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-(R)-19-O-acetyltabersonine. The major species at pH 7.3. It is also related to or classified as indole alkaloid cation , ammonium ion derivative .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C</smiles> is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid, a 3beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.


The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)CO</smiles> <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)CO</smiles> is Cristatumin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c2OC(Cc12)C(C)(C)O</smiles> <smiles>COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c2OC(Cc12)C(C)(C)O</smiles> is A a methoxyisoflavone that is a 7-methoxyisoflavone compound arising from enzyme-mediated epoxidation/cyclisation of 7-O-methylluteone. Its functional parent is luteone . It is also related to or classified as hydroxyisoflavone , methoxyisoflavone .


The molecule <smiles>CCOP(O)(=O)OCC</smiles> <smiles>CCOP(O)(=O)OCC</smiles> is A  dialkyl phosphate having ethyl as the alkyl group. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of diethylphosphate(1-) . It is also related to or classified as dialkyl phosphate .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CCC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CCC)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-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>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(5S,6S,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]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CC[N+](CC1)(CCC2=CC=C(C=C2)NC(=O)CCCC(=O)O)[O-]</smiles> is a dicarboxylic acid monoamide of glutaric acid containing benzene and oxidopiperidine moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9. It has a role as an epitope. It is a piperidine N-oxide and a dicarboxylic acid monoamide. It derives from a glutaric acid.


The molecule <smiles>O1CC(CC=2C1=CC=3OC(C=CC3C2)(C)C)C4=C(O)C=C(OC)C=C4</smiles> <smiles>O1CC(CC=2C1=CC=3OC(C=CC3C2)(C)C)C4=C(O)C=C(OC)C=C4</smiles> is Gancaonin X. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C=1(C[C@]2([C@@]3(N(C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])[C@@H](C)OC(=O)C)C(=O)OC</smiles> <smiles>C=1(C[C@]2([C@@]3(N(C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])[C@@H](C)OC(=O)C)C(=O)OC</smiles> is an Aspidosperma alkaloid that is hoerhammericine in which the hydroxy group at position 19 has been converted to the corresponding acetate ester. Note the stereoconfiguration of the epoxy group is based on CHEBI:144374, and that of the 19-acetoxy group on the hydroxy group of CHEBI:144372. Its functional parent is hoerhammericine .  It is also related to or classified as methyl ester  . It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as Aspidosperma alkaloid , secondary amino compound , tertiary amino compound , organic heterohexacyclic compound .


The molecule <smiles>C1C2=CN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4F)CO</smiles> is an imidazobenzodiazepine that is midazolam in which one of the hydrogens of the methyl group is substituted by a hydroxy group. It is the major metabolite of the anesthetic, midazolam. It has a role as a drug metabolite, a human blood serum metabolite and a human urinary metabolite. It is an imidazobenzodiazepine, an organochlorine compound, a member of monofluorobenzenes and an aromatic primary alcohol. It derives from a midazolam.


The molecule <smiles>CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5</smiles> is a benzamide obtained by formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary aromatic amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine. Used (as its mesylate salt) for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has a role as an apoptosis inducer, a tyrosine kinase inhibitor and an antineoplastic agent. It is a N-methylpiperazine, a member of pyridines, a member of benzamides, an aromatic amine and a member of pyrimidines. It derives from a benzamide.


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


The molecule <smiles>Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1</smiles> <smiles>Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1</smiles> is the anion formed by deprotonating bromfenac at the carboxyl proton.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organobromine compound  . It is also related to or classified as benzophenones , aromatic amino-acid anion .


The molecule <smiles>C1=CC(=C(C=C1C(=O)O)C2=C3C=C(C(=O)C=C3OC4=C2C=C(C(=C4)O)CCC(=O)O)CCC(=O)O)C(=O)O</smiles> is a 2',7'-bis-(2-carboxyethyl)carboxyfluorescein compound having a carboxy substituent in the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.


The molecule <smiles>C=1(C[C@]2([C@@]3([NH+](C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])[C@@H](C)OC(=O)C)C(=O)OC</smiles> <smiles>C=1(C[C@]2([C@@]3([NH+](C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])[C@@H](C)OC(=O)C)C(=O)OC</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of 19-O-acetylhoerhammericine. The major species at pH 7.3. Note the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19-acetoxy group on CHEBI:144372. It is a conjugate acid of 19-O-acetylhoerhammericine . It is also related to or classified as indole alkaloid cation , ammonium ion derivative .


The molecule <smiles>NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O</smiles> is dication of 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol arising from protonation of the amino and guanidino groups; major species at pH 7.3. It is a conjugate acid of 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol . It is also related to or classified as guanidinium ion  . It is also related to or classified as organic cation .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO</smiles> is N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@]23C[C@H]2[C@@H]([C@H](C3)O)CO</smiles> is a carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 1-pro-S, 3-pro-S, and 4-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively. It is a pyrimidone, a carbobicyclic compound, a C-glycosyl pyrimidine, a primary alcohol and a secondary alcohol. It derives from a thymine.


The molecule <smiles>[H][C@@]12CCC3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([H])(CC[C@@]21[H])C(C)=O</smiles> <smiles>[H][C@@]12CCC3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([H])(CC[C@@]21[H])C(C)=O</smiles> is A C21-steroid that is  pregnane substituted by an oxo group at position 20 and a hydroxy group at position 3.   It is also related to or classified as C21-steroid  . It is also related to or classified as 3-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@H](CN(C2=O)C)OC)C)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>[C-]#[N+]C1CCCCC1</smiles> <smiles>[C-]#[N+]C1CCCCC1</smiles> is an isocyanide having a cyclohexyl group attached to nitrogen. It is also related to or classified as isocyanide  .


The molecule <smiles>C1=CC(C=CC1O)(CC(=O)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion that is the conjugate base of prephenic acid; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a plant metabolite. It is a conjugate base of a prephenic acid.


The molecule <smiles>OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O</smiles> <smiles>OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O</smiles> is pamoic acid. Its functional parent is 2-naphthoic acid . It is a conjugate acid of pamoate(2-) . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>C=1(C[C@]2([C@@]3(N(C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])[C@@H](C)O)C(=O)OC</smiles> <smiles>C=1(C[C@]2([C@@]3(N(C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])[C@@H](C)O)C(=O)OC</smiles> is an Aspidosperma alkaloid with formula C21H24N2O4 found in Catharantheus lanceus. Note that the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19 hydroxy group on CHEBI:144372 (the same enzyme produces the two). It has the role of plant metabolite .  It is also related to or classified as methyl ester  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as Aspidosperma alkaloid , secondary amino compound , tertiary amino compound , organic heterohexacyclic compound .


The molecule <smiles>CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C</smiles> is a 3beta-hydroxy steroid that is sitosterol substituted by an additional alpha-hydroxy group at position 7. It has been isolated from the roots of Breynia fruticosa. It has a role as a metabolite and a plant metabolite. It is a 7alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a sitosterol. It derives from a hydride of a stigmastane.


The molecule <smiles>O1CC(C2=CC=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3</smiles> <smiles>O1CC(C2=CC=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3</smiles> is Dihydroformononetin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H](CCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is tridecanoic acid in which the 12-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a tridecanoic acid.


The molecule <smiles>C1=CC(=CC=C1C(=O)NCCNC2=CC=C(C=C2)[N+](=O)[O-])Cl</smiles> <smiles>C1=CC(=CC=C1C(=O)NCCNC2=CC=C(C=C2)[N+](=O)[O-])Cl</smiles> is 4-chloro-N-[2-(4-nitroanilino)ethyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl 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-[(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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Nc1nc2[nH]cnc2c(=S)[nH]1</smiles> <smiles>Nc1nc2[nH]cnc2c(=S)[nH]1</smiles> is A 2-aminopurine that is the 6-thiono derivative of 2-amino-1,9-dihydro-6H-purine. Incorporates into DNA and inhibits synthesis. Used in the treatment of leukaemia. It has the role of anticoronaviral agent . It has the role of antimetabolite . It has the role of antineoplastic agent . It is also related to or classified as 2-aminopurines  .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC(O)=O</smiles> <smiles>O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC(O)=O</smiles> is A dihydroxy monocarboxylic acid that is (6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid in which the two hydroxy groups are located at positions 3 and 5 (the 3R,5S-stereoisomer). Used as its calcium salt for treatment of hypercholesterolemia (elevated levels of cholesterol in the blood) on patients unable to sufficiently lower their cholesterol levels by diet and exercise. It has the role of antioxidant . It is a conjugate acid of pitavastatin(1-) .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as quinolines , dihydroxy monocarboxylic acid , cyclopropanes , statin (synthetic) .


The molecule <smiles>CC1=NC=C(C(=N1)N)COP(=O)([O-])OP(=O)([O-])[O-]</smiles> is trianion of 4-amino-2-methyl-5-diphosphooxymethylpyrimidine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-amino-2-methyl-5-diphosphooxymethylpyrimidine.


The molecule <smiles>[H][C@]12SCC(\C=C/c3scnc3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(=O)OCOC(=O)C(C)(C)C</smiles> <smiles>[H][C@]12SCC(\C=C/c3scnc3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(=O)OCOC(=O)C(C)(C)C</smiles> is the pivaloyloxymethyl ester prodrug of cefditoren. It has the role of antibacterial drug . It has the role of prodrug . Its functional parent is cefditoren . It is also related to or classified as pivaloyloxymethyl ester  . It is also related to or classified as cephams  . It is also related to or classified as oxime O-ether  . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>C=1(C[C@]2([C@@]3([NH+](C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])[C@@H](C)O)C(=O)OC</smiles> <smiles>C=1(C[C@]2([C@@]3([NH+](C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])[C@@H](C)O)C(=O)OC</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of hoerhammericine. The major species at pH 7.3. Note that the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19 hydroxy group on CHEBI:144372 (the same enzyme produces the two). It is a conjugate acid of hoerhammericine . It is also related to or classified as indole alkaloid cation , ammonium ion derivative .


The molecule <smiles>CC1=CC(=C(N1C2=CN=CC=C2)C)/C=C/3\\C(=O)NC(=S)S3</smiles> is a member of the class of thiazolidinone that is rhodanine in which the two methylene hydrogens have been replaced by a 2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene group. A TRPA1 ligand that can be reversibly photoactivated. It has a role as a TRPA1 channel agonist. It is a member of pyrroles, a member of pyridines, an olefinic compound and a thiazolidinone. It derives from a rhodanine.


The molecule <smiles>CCC(CN1CCOCC1)(CN1CCOCC1)[N+]([O-])=O</smiles> <smiles>CCC(CN1CCOCC1)(CN1CCOCC1)[N+]([O-])=O</smiles> is A C-nitro compound that is a bismorpholine consisting of two morpholinomethyl groups bonded to C-1 of 1-nitropropane. It has the role of allergen . It is also related to or classified as C-nitro compound , morpholines .


The molecule <smiles>O=C1CCCCC1</smiles> <smiles>O=C1CCCCC1</smiles> is A cyclic ketone that consists of cyclohexane bearing a single oxo substituent. It has the role of human xenobiotic metabolite . It is also related to or classified as cyclohexanones .


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-[(5S,6S,9S)-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>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)COC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C3O[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](O[C@H]1O)COC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 6 have been converted into D-glucopyranosyl derivatives. It is also related to or classified as glucotriose , partially-defined glycan .


The molecule <smiles>CC(=O)C(C1=CC=CC=C1)O</smiles> is a secondary alpha-hydroxy ketone that is benzene which is substituted by a 1-hydroxy-2-oxopropyl group at position 1. It is a secondary alpha-hydroxy ketone, a member of benzenes and a methyl ketone.


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside 3'-phosphate(2-) obtained by deprotonation of the phosphate OH groups of uridine 3'-monophosphate (UMP). It is the predominant species at physiological pH. It has the role of human metabolite . It is also related to or classified as nucleoside 3'-phosphate(2-)  .


The molecule <smiles>C=1(C[C@]2([C@@]3(N(C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])CC)C(=O)OC</smiles> <smiles>C=1(C[C@]2([C@@]3(N(C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])CC)C(=O)OC</smiles> is an Aspidosperma alkaloid with molecular formula C21H24N2O3 found in the roots of Madagascar periwinkle (Catharanthus roseus, formerly known as Vinca rosea). It has the role of plant metabolite .  It is also related to or classified as methyl ester  . It is also related to or classified as epoxide  . It is also related to or classified as Aspidosperma alkaloid , organic heterohexacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit.


The molecule <smiles>OC(CCCC(O)=O)C=CC=CC=CC(O)CC=CCCC(O)=O</smiles> <smiles>OC(CCCC(O)=O)C=CC=CC=CC(O)CC=CCCC(O)=O</smiles> is 18-carboxy dinor Leukotriene B4. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CCOC1=CC=CC=C1OCCN[C@@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N</smiles> is a 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (S)-configuration. The enantiomer of tamsulosin. It is a conjugate base of an ent-tamsulosin(1+). It is an enantiomer of a tamsulosin.


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


The molecule <smiles>N([C@@H](CCCNC(N)=N)B(O)O)C(=O)[C@@H]1CCCN1C([C@@H](CC2=CC=CC=C2)NC(C)=O)=O</smiles> <smiles>N([C@@H](CCCNC(N)=N)B(O)O)C(=O)[C@@H]1CCCN1C([C@@H](CC2=CC=CC=C2)NC(C)=O)=O</smiles> is A C-terminal boronic acid petide that is N-acetyl-D-phenylalanyl-L-prolyl-L-arginine in which the C-termnal carboxy group has been replaced by a borono (-B(OH)2) group. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant. It has the role of anticoagulant . It has the role of EC 3.4.21.5 (thrombin) inhibitor . It is also related to or classified as C-terminal boronic acid peptide , acetamides , guanidines .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)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)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(5R,6S,9R)-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]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(C)CC(C)(CC(=O)O[C@H]1C[C@]2(C[C@@H]/3[C@@H](C[C@@H]2[C@@H]1C(C)C)C(=C)[C@@]4([C@H](C/C=C3/C)[C@H](OC(=O)[C@@H]4O)C)O)C)O</smiles> is a terpene lactone that is obtained from Codinea simplex and acts as an inhibitor of glycerophosphoinositol biosynthesis. It has a role as a fungal metabolite and a glycerophosphoinositol synthesis inhibitor. It is a terpene lactone, a tertiary alcohol and an olefinic compound.


The molecule <smiles>C=1(C[C@]2([C@@]3([NH+](C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])CC)C(=O)OC</smiles> <smiles>C=1(C[C@]2([C@@]3([NH+](C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])CC)C(=O)OC</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of lochnericine. The major species at pH 7.3. It is a conjugate acid of lochnericine . It is also related to or classified as indole alkaloid cation , ammonium ion derivative .


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)O)O)O)O)O)O</smiles> is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucopyranoside. It is a glycoside and a glycosylglucose. It derives from an alpha-L-fucose and a beta-D-glucose.


The molecule <smiles>NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC(O)=O)\c2csc(N)n2)C(=O)N1S(O)(=O)=O</smiles> <smiles>NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC(O)=O)\c2csc(N)n2)C(=O)N1S(O)(=O)=O</smiles> is an N-sulfonated monobactam antibiotic. It has the role of antibacterial drug . It is a conjugate acid of carumonam(1-) . It is also related to or classified as monobactam .


The molecule <smiles>O1C(C2OC3=C(C2)C=4N(C=5C(C(=O)C4C(O)=C3)=CC=CC5)C)(C1)CO</smiles> <smiles>O1C(C2OC3=C(C2)C=4N(C=5C(C(=O)C4C(O)=C3)=CC=CC5)C)(C1)CO</smiles> is 20-Hydroxyrutacridone epoxide. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>O([C@H]([C@@H](O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)CO)[C@@H](O)[C@H](O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]([C@@H](O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)CO)[C@@H](O)[C@H](O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl alditol that is D-galactitol in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-L-fucopyranosyl and alpha-D-galactopyranosyl derivatives, respectively. It is also related to or classified as glycosyl alditol .


The molecule <smiles>CCCCCCCCCC(=O)N[C@H](C(=O)O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of decanoic acid (capric acid) with the amino group of (2S)-hydroxyglycine. It derives from a decanoic acid. It is a conjugate acid of a N-decanoyl-(2S)-hydroxyglycinate.


The molecule <smiles>[C@@]123CCN4[C@]3([C@](CC(=C2NC5=C1C=CC=C5)C(OC)=O)(CCC4)[C@H](O)C)[H]</smiles> <smiles>[C@@]123CCN4[C@]3([C@](CC(=C2NC5=C1C=CC=C5)C(OC)=O)(CCC4)[C@H](O)C)[H]</smiles> is A monoterpenoid indole alkaloid that is (-)-vincadifformine which carries a hydroxy group at position 19R. A natural product found in several plant species including Catharanthus roseus and Vinca minor. It has the role of plant metabolite .  It is also related to or classified as methyl ester  . It is also related to or classified as secondary alcohol  . It is also related to or classified as Aspidosperma alkaloid , organic heteropentacyclic compound , alkaloid ester , secondary amino compound , tertiary amino compound , monoterpenoid indole alkaloid .


The molecule <smiles>CC1=NOC(=C1Cl)NC(=O)C2=CC(=C(C=C2)Cl)Cl</smiles> <smiles>CC1=NOC(=C1Cl)NC(=O)C2=CC(=C(C=C2)Cl)Cl</smiles> is 3,4-dichloro-N-(4-chloro-3-methyl-5-isoxazolyl)benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester of linoleic acid. It has been isolated from Neolitsea daibuensis. It has a role as a plant metabolite. It derives from a linoleic acid.


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


The molecule <smiles>CCCC(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)C)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma It has a role as a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, an oxacycle and a butyrate ester.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specified as (9Z)-heptadecenoyl, oleoyl and linoleoyl respectively. It has a role as a human blood serum metabolite. It is a triacylglycerol 53:4, a triacyl-sn-glycerol and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.


The molecule <smiles>COC1=CC(=NC(=C1)C2=CC=CC=C2)/C=N/O</smiles> is a pyridine alkaloid that is 2-phenylpyridine substituted by a methoxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aldoxime, an aromatic ether and a pyridine alkaloid.


The molecule <smiles>[C@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O)(C=C)[H])[H])[H]</smiles> <smiles>[C@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O)(C=C)[H])[H])[H]</smiles> is an organic cation that is the conjugate acid of 6-O-methyl-deacetylipecoside aglycone, arising from protonation of the secondary amino group; major species at pH 7.3. Its functional parent is deacetylipecoside aglycone(1+) . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3CC=C[C@](C1)(C(C)O)[C@@H]23</smiles> <smiles>COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3CC=C[C@](C1)(C(C)O)[C@@H]23</smiles> is 19-Hydroxytabersonine. It is also related to or classified as alkaloid  . It is also related to or classified as methyl ester  .


The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=C(OC)C=C(O)C=C3</smiles> <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=C(OC)C=C(O)C=C3</smiles> is Isovestitol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>COC1=C(C=C2C[C@H]3C4=C(C2=C1)C(=C(C=C4CCN3)O)OC)O</smiles> is an aporphine alkaloid that is noraporphine substituted by hydroxy groups at positions 2 and 9 and methoxy groups at positions 1 and 10. Isolated from Litsea glutinosa and Lindera chunii, exhibits inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of phenols, an aromatic ether and an aporphine alkaloid. It derives from an aporphine.


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


The molecule <smiles>CCNC(=O)CC[C@@H](C(=O)O)N</smiles> is a N(5)-alkylglutamine where the alkyl group is ethyl. It has been isolated from green tea. It has a role as a neuroprotective agent and a plant metabolite. It is a tautomer of a N(5)-ethyl-L-glutamine zwitterion.


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 3,4-biphosphate; major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>C1(=CC(C(=CC1O)Cl)O)Cl</smiles> <smiles>C1(=CC(C(=CC1O)Cl)O)Cl</smiles> is A cyclohexadienediol that is cyclohexa-2,5-diene-1,4-diol in which positions 2 and 5 are substituted by chlorines. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as cyclohexadienediol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as organic hydroxy compound .


The molecule <smiles>C=1(C[C@]2([C@@]3([NH+](CC=C2)CC[C@]43C5=C(NC41)C=CC=C5)[H])[C@@H](C)O)C(=O)OC</smiles> <smiles>C=1(C[C@]2([C@@]3([NH+](CC=C2)CC[C@]43C5=C(NC41)C=CC=C5)[H])[C@@H](C)O)C(=O)OC</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-(R)-19-hydroxytabersonine. The major species at pH 7.3. It is a conjugate acid of 19-Hydroxytabersonine . It is also related to or classified as indole alkaloid cation , ammonium ion derivative .


The molecule <smiles>C([C@@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O)O</smiles> is a ketoaldonic acid. It derives from a L-idonic acid and a L-gulonic acid. It is a conjugate acid of a 2-dehydro-L-idonate.


The molecule <smiles>[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> <smiles>[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> is A second generation cephalosporin antibiotic. It has the role of antibacterial drug . It is a conjugate acid of cefuzonam(1-) . It is also related to or classified as cephalosporin  .


The molecule <smiles>O=C1CCCC(=O)C1</smiles> <smiles>O=C1CCCC(=O)C1</smiles> is A cyclohexanedione carrying oxo substituents at positions 1 and 3. It is also related to or classified as cyclohexanedione  . It is also related to or classified as beta-diketone .


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. 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=CS1)C2=CC=CS2)N(C)C</smiles> is n,N-Dimethylbut-3-en-2-amine in which each of the hydrogens at position 4 is substituted by a 2-thienyl group. An opioid analgesic drug, it is controlled under the UN Single Convention on Narcotic Drugs (1961), but is used in veterinary medicine, particularly in Japan. It has a role as an opioid analgesic. It is a member of thiophenes and a tertiary amine.


The molecule <smiles>[H]C(C(=O)C(Cl)C(O)=O)=C(Cl)C(O)=O</smiles> <smiles>[H]C(C(=O)C(Cl)C(O)=O)=C(Cl)C(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is hexanedioic acid containing a double bond between positions 2 and 3, an oxo group at position 4, and two chlorine atoms (at positions 2 and 5). Its functional parent is 4-oxohex-2-enedioic acid . It is a conjugate acid of 2,5-dichloro-4-oxohex-2-enedioate(2-) .   It is also related to or classified as organochlorine compound  . It is also related to or classified as alpha,omega-dicarboxylic acid , oxo dicarboxylic acid .


The molecule <smiles>[C@@]123CC[NH+]4[C@]3([C@](CC(=C2NC5=C1C=CC=C5)C(OC)=O)(CCC4)[C@H](O)C)[H]</smiles> <smiles>[C@@]123CC[NH+]4[C@]3([C@](CC(=C2NC5=C1C=CC=C5)C(OC)=O)(CCC4)[C@H](O)C)[H]</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-minovincinine. The major species at pH 7.3. It is a conjugate acid of (-)-minovincinine . It is also related to or classified as indole alkaloid cation , ammonium ion derivative .


The molecule <smiles>CCN(CC)C(=O)OC1=C(C(=O)C2=C(C)C3=C(C=C2)N(C)C(=O)N(C2=CC(Cl)=CC=C2)C3=O)C(C)=NN1C</smiles> <smiles>CCN(CC)C(=O)OC1=C(C(=O)C2=C(C)C3=C(C=C2)N(C)C(=O)N(C2=CC(Cl)=CC=C2)C3=O)C(C)=NN1C</smiles> is A member of the class of quinazolines that is 1-methylquinazoline-2,4(1H,3H)-dione substituted by 3-chlorophenyl, methyl, and {5-[(diethylcarbamoyl)oxy]-1,3-dimethyl-1H-pyrazol-4-yl}carbonyl groups at positions 3, 5, and 6, respectively. It is a herbicide developed by Liaoning Cynda Chemical Co. Ltd. It has the role of herbicide . It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor . It is also related to or classified as carbamate ester , pyrazoles , quinazolines , aromatic ketone , monochlorobenzenes .


The molecule <smiles>C1[C@@H](C[NH2+][C@@H]1C(=O)[O-])O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group cis-4-hydroxy-L-proline; major species at pH 7.3. It is a tautomer of a cis-4-hydroxy-L-proline.


The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)CC(=O)C([O-])=O</smiles> <smiles>[H]C(=O)[C@H](O)[C@@H](O)CC(=O)C([O-])=O</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of 5-dehydro-4-deoxy-D-glucuronic acid. It is also related to or classified as glucuronates .


The molecule <smiles>CCCCCCCC(=O)C(O)=O</smiles> <smiles>CCCCCCCC(=O)C(O)=O</smiles> is A nine-carbon straight-chain 2-oxo monocarboxylic acid. Its functional parent is nonanoic acid . It is a conjugate acid of 2-oxononanoate . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>c1cc2ccccc2[nH]1</smiles> <smiles>c1cc2ccccc2[nH]1</smiles> is 1H-indole. It has the role of Escherichia coli metabolite . It is also related to or classified as indole  . It is also related to or classified as polycyclic heteroarene .


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-[(5S,6S,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>C=CCC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion. It derives from a pent-4-enoate. It is a conjugate base of a 2-oxopent-4-enoic acid. It is a tautomer of a 2-hydroxypenta-2,4-dienoate.


The molecule <smiles>C=1(C[C@@]2([C@]3(N(CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])[C@H](C)O)C(=O)OC</smiles> <smiles>C=1(C[C@@]2([C@]3(N(CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])[C@H](C)O)C(=O)OC</smiles> is A monoterpenoid indole alkaloid that is (+)-vincadifformine which carries a hydroxy group at position 19S. A natural product found in several plant species including Alstonia venenata and Catharanthus trichophyllus. It has the role of plant metabolite .  It is also related to or classified as methyl ester  . It is also related to or classified as secondary alcohol  . It is also related to or classified as Aspidosperma alkaloid , organic heteropentacyclic compound , alkaloid ester , secondary amino compound , tertiary amino compound , monoterpenoid indole alkaloid .


The molecule <smiles>COC1=C2C(=C(C=C1)C(=O)N=C3C(=CN(C=C3Cl)O)Cl)C=CC(=N2)C(F)(F)F</smiles> is an aromatic amide resulting from the formal condensation of the carboxy group of 8-methoxy-2-(trifluoromethyl)quinoline-5-carboxylic acid with the primary amino group of 3,5-dichloropyridin-4-amine 1-oxide. It is a potent inhibitor of phosphodiesterase IV (PDE4). It has a role as a phosphodiesterase IV inhibitor. It is a member of pyridine N-oxides, a chloropyridine, a monocarboxylic acid amide, a member of quinolines, an aromatic ether, an aromatic amide and an organofluorine compound.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA.


The molecule <smiles>C=Cc1ccc2ccccc2c1</smiles> <smiles>C=Cc1ccc2ccccc2c1</smiles> is A vinylnaphthalene carrying a vinyl group at position 2. It is also related to or classified as vinylnaphthalene  .


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


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1</smiles> is cyclohexa-1,5-diene-1-carbonyl-CoA. Its functional parent is coenzyme A . Its functional parent is cyclohexa-1,5-diene-1-carboxylic acid . It is a conjugate acid of cyclohexa-1,5-diene-1-carbonyl-CoA(4-) . It is also related to or classified as 2-enoyl-CoA .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N=C(NC2=O)N</smiles> is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of GTP; major species present at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GTP(3-).


The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12</smiles> <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12</smiles> is an azabicycloalkane that is the 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl ether of tropine. It has the role of H1-receptor antagonist . It has the role of muscarinic antagonist . It has the role of parasympatholytic . Its functional parent is tropine . It is also related to or classified as ether  . It is also related to or classified as azabicycloalkane .


The molecule <smiles>C=1(C[C@@]2([C@]3([NH+](CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])[C@H](C)O)C(=O)OC</smiles> <smiles>C=1(C[C@@]2([C@]3([NH+](CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])[C@H](C)O)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-minovincinine. The major species at pH 7.3. It is a conjugate acid of (+)-minovincinine . It is also related to or classified as indole alkaloid cation , ammonium ion derivative .


The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=CC(OC)=C(O)C=C3</smiles> <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=CC(OC)=C(O)C=C3</smiles> is 4',7-Dihydroxy-3'-methoxyisoflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> is 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-glucopyranose. It is a conjugate acid of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-) . It is also related to or classified as (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\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</smiles> is a medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis,cis-dodeca-3,6-dienoic acid. It has a role as a human metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a cis,cis-dodeca-3,6-dienoic acid and a coenzyme A. It is a conjugate acid of a (3Z,6Z)-dodecadienoyl-CoA(4-).


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]1C)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]1C)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylfucose consisting of beta-D-galactopyranose and alpha-L-fucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is alpha-L-fucose . It is also related to or classified as glycosylfucose .


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C(O)CCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/C(O)CCCCCCC(O)=O</smiles> is A hydroxyeicosatrienoic acid that consists of 9E,11Z,14Z-eicosatrienoic acid bearing an 8-hydroxy substituent. It has the role of metabolite . Its functional parent is all-cis-icosa-8,11,14-trienoic acid . It is also related to or classified as HETrE .


The molecule <smiles>O1C(C2OC3=C(C2O)C=4N(C=5C(C(=O)C4C(O)=C3)=CC=CC5)C)(C1)C</smiles> <smiles>O1C(C2OC3=C(C2O)C=4N(C=5C(C(=O)C4C(O)=C3)=CC=CC5)C)(C1)C</smiles> is 1-Hydroxyrutacridone epoxide. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>CCC(C)CC(C)/C=C(\\C)/C=C/C(=O)[C@@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)[C@@H]4[C@H](C[C@H](CC4=O)O)C</smiles> is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 6a and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has a role as an antineoplastic agent, an antimalarial and a Chaetomium metabolite. It is an azaphilone, a gamma-lactone and an organic heterotricyclic compound.


The molecule <smiles>CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F</smiles> <smiles>CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F</smiles> is Carmofur. It is also related to or classified as organohalogen compound  . It is also related to or classified as pyrimidines .


The molecule <smiles>O=C1CCc2ccccc12</smiles> <smiles>O=C1CCc2ccccc12</smiles> is an indanone that consists of 2,3-dihydro-1H-indene substituted by an oxo group at position 1. It is also related to or classified as indanone .


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)CCN3CCCCC3)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)CCN3CCCCC3)[C@@H](C)CO</smiles> is N-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1CC(CC=2C1=CC(O)=C(OC)C2)C3=CC=C(O)C=C3</smiles> <smiles>O1CC(CC=2C1=CC(O)=C(OC)C2)C3=CC=C(O)C=C3</smiles> is 4',7-Dihydroxy-6-methoxyisoflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@@H](C(=O)O)N</smiles> is a 2-acyl-sn-glycero-3-phosphoserine in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 2-oleoyl-sn-glycero-3-phosphoserine(1-).


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-[(4R,7S,8S)-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>O=C1CCCC=C1</smiles> <smiles>O=C1CCCC=C1</smiles> is A cyclohexenone having its C=C double bond at the 2-position. It is also related to or classified as cyclohexenone  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CN(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCCC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CN(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCCC3</smiles> is N-[(5S,6R,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-(dimethylamino)acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O</smiles> is a but-2-enoate ester obtained by formal condensation of the carboxy group of (2E)-2-methylbut-2-enoic acid with the 1-hydroxy group of (1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol. It is a but-2-enoate ester and a member of pyrrolizines.


The molecule <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> is the anion of cefmenoxime. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O(C1CC(CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C1O)C)C)C)C2=O)C)C</smiles> <smiles>O(C1CC(CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C1O)C)C)C)C2=O)C)C</smiles> is 17-Dimethylaminogeldanamycin. It is also related to or classified as enamine  . It is also related to or classified as enone  .


The molecule <smiles>O1C[C@@H](CC2=C1C=C(O)C=C2)C3=CC(OC)=C(O)C=C3</smiles> <smiles>O1C[C@@H](CC2=C1C=C(O)C=C2)C3=CC(OC)=C(O)C=C3</smiles> is 3'-O-Methylequol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=NC(=C(O1)C(F)(F)F)C(=NOC(=O)C2=CC=CC=C2Cl)N</smiles> <smiles>CC1=NC(=C(O1)C(F)(F)F)C(=NOC(=O)C2=CC=CC=C2Cl)N</smiles> is 2-chlorobenzoic acid [[amino-[2-methyl-5-(trifluoromethyl)-4-oxazolyl]methylidene]amino] ester. 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]1CC(=O)O[C@H]1[C@]2(CC(=O)C3=C(O2)C=CC(=C3O)C4=C5C(=C(C=C4C)O)C(=O)C[C@@](O5)(C)[C@H]6[C@@H](CC(=O)O6)O)C</smiles> is a chromanone isolated from the marine derived fungus Monodictys putredinis and exhibits inhibitory activity against P450. It has a role as a metabolite, a P450 inhibitor and an antineoplastic agent. It is a gamma-lactone, a secondary alcohol and a chromanone.


The molecule <smiles>O=C1C([C@H]2[C@](C=3C([C@]4([C@]([C@@H]([C@H](CO)CCC=C(C)C)CC4)(C)CC3)C)=CC2)(C)CC1)(C)C</smiles> <smiles>O=C1C([C@H]2[C@](C=3C([C@]4([C@]([C@@H]([C@H](CO)CCC=C(C)C)CC4)(C)CC3)C)=CC2)(C)CC1)(C)C</smiles> is 21-hydroxylanosta-7 : 9( 11) -24-trien-3-one. It is also related to or classified as triterpenoid  .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by carboxy groups at positions 23 and 28 and a hydroxy group at position 3 (the 3beta stereoisomer). It has the role of metabolite . It has the role of antibacterial agent . It is a conjugate acid of gypsogenate(2-) . It is also related to or classified as hydroxy carboxylic acid , pentacyclic triterpenoid .


The molecule <smiles>CCOC(=O)C1=CC=C(C=C1)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of ethyl 4-hydroxybenzoate sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an ethyl 4-hydroxybenzoate sulfate.


The molecule <smiles>N=1C=C(C=CC1)/C=C/C(C2=CC=NC=C2)=O</smiles> <smiles>N=1C=C(C=CC1)/C=C/C(C2=CC=NC=C2)=O</smiles> is A member of the class of pyridines that is pyridine substituted by a 3-oxo-3-(pyridin-4-yl)prop-1-en-1-yl group at position 3. An inhibitor of PFKFB3 kinase, an enzyme with a key role in glycolysis. It has the role of autophagy inducer . It has the role of EC 2.7.1.105 (6-phosphofructo-2-kinase) inhibitor . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of apoptosis inducer .  It is also related to or classified as enone  . It is also related to or classified as pyridines .


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an alpha-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a member of nitrobenzenes, a monosaccharide derivative and an alpha-D-glucoside. It derives from a 4-nitrophenol.


The molecule <smiles>[O-]C(=O)C(=O)CF</smiles> <smiles>[O-]C(=O)C(=O)CF</smiles> is the anion of 3-fluoropyruvic acid. Its functional parent is pyruvate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C([O-])=O</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C([O-])=O</smiles> is A methyl-branched fatty acid anion that is the conjugate base of pristanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as 2-methyl fatty acid anion  . It is also related to or classified as methyl-branched fatty acid anion .


The molecule <smiles>S([C@@]12N(C(=O)[C@@H]3C[C@H]4[C@H](N3C1=O)[C@@H](O)CCC4=O)[C@@H]5[C@@H](O)CCC([C@@H]5C2)=O)C</smiles> <smiles>S([C@@]12N(C(=O)[C@@H]3C[C@H]4[C@H](N3C1=O)[C@@H](O)CCC4=O)[C@@H]5[C@@H](O)CCC([C@@H]5C2)=O)C</smiles> is Penicibrocazine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A sapogenin that is olean-12-en-28-oic acid substituted by a beta-hydroxy group at position 3 and an oxo group at position 23. Its functional parent is oleanolic acid . It is a conjugate acid of gypsogenin(1-) . It is also related to or classified as aldehyde  .   It is also related to or classified as sapogenin  . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid .


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO</smiles> is (2R,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O)OO</smiles> is a hydroperoxy(hydroxy)icosatetraenoic acid that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the hydroxy and hydroperoxy substituents are located at positions 5S and 15S respectively. It is a secondary allylic alcohol and a hydroperoxy(hydroxy)icosatetraenoic acid. It is a conjugate acid of a (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1</smiles> is A 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of dGDP. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 2'-deoxyribonucleoside 5'-diphosphate(3-)  .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)NC1=C2C(=NC(=N1)SC)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O</smiles> is a nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of 2-methylthioadenine 5'-monophosphate. It is a nucleotide-amino acid, a member of ureas, an aryl sulfide and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>CN1CCCN=C1/C=C/C2=CC=CS2</smiles> is a carboxamidine that is 1,4,5,6-tetrahydropyrimidine that is substituted at position 1 by a methyl group and at position 2 by an (E)-2-(2-thienyl)vinyl group. It is used, particularly as the embonate [4,4'-methylenebis(3-hydroxy-2-naphthoate)] salt, as an anthelmintic that is effective against intestinal nematodes including threadworms, roundworms and hookworms, and is included in the WHO 'Model List of Essential Medicines'. It has a role as an antinematodal drug. It is a member of thiophenes, a carboxamidine and a member of 1,4,5,6-tetrahydropyrimidines.


The molecule <smiles>CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C2=CC=CC=C2</smiles> is an L-tyrosine derivative that is the ethyl ester of N-benzoyltyrosine. It has a role as a chromogenic compound. It is a L-tyrosine derivative, an ethyl ester, a member of phenols and a member of benzamides.


The molecule <smiles>OC1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>OC1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O</smiles> is A 5-oxo monocarboxylic acid anion that is the conjugate base of dehypoxanthine futalosine. It is also related to or classified as 5-oxo monocarboxylic acid anion .


The molecule <smiles>CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)C</smiles> is a 3-oxo steroid that is andrastin C in which the acetoxy group at the 3beta position has undergone formal oxidative cleavage to afford the corresponding 3-oxo derivative. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as a Penicillium metabolite and an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a 3-oxo steroid, a 15-hydroxy steroid, a 5beta steroid, a 17-oxo steroid, an enol, a meroterpenoid and a methyl ester. It is a conjugate acid of an andrastin D(1-).