The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)CC[C@@H](C(=O)/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C</smiles> is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle, an epoxide and a secondary alpha-hydroxy ketone.


The molecule <smiles>CCOC1=CC2=C(C=C1)C=CC(=O)O2</smiles> is a member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group. It is an aromatic ether and a member of coumarins. It derives from an umbelliferone.


The molecule <smiles>C(CC[C@]([C@@]1([C@]2([C@H](C[C@@]3([C@]4(CCC(C=C4C=C[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])O)C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>C(CC[C@]([C@@]1([C@]2([C@H](C[C@@]3([C@]4(CCC(C=C4C=C[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])O)C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is A steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as oleoyl and alpha-linolenoyl respectively. It has a role as a mouse metabolite. It derives from an alpha-linolenic acid and an oleic acid.


The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxochol-4-en-24-oyl-CoA.


The molecule <smiles>C1CC2=C(C=CC(=C2)F)O[C@H]1[C@@H](CNC[C@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O</smiles> is a 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1R,1'R,2R,2'S)-configuration. It is a conjugate base of a (S,R,R,R)-nebivolol(1+). It is an enantiomer of a (R,S,S,S)-nebivolol.


The molecule <smiles>CCCCCC(CC)O</smiles> is an aliphatic alcohol that is octane substituted by a hydroxy group at position 3. It has a role as a metabolite. It is an aliphatic alcohol and an octanol.


The molecule <smiles>C(C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N)CN=C(N)N</smiles> is a dipeptide composed of L-aspartic acid and L-arginine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-arginine.


The molecule <smiles>C[N+]1=CC=C(C=C1)C2=CC=CC=C2</smiles> is a pyridinium ion that is N-methylpyridinium having a phenyl substituent at the 4-position. It has a role as a human xenobiotic metabolite, a herbicide, an apoptosis inducer and a neurotoxin.


The molecule <smiles>O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1</smiles> <smiles>O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1</smiles> is Myricetin 3-(2'',3'',4''-triacetylxyloside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=C2[C@@H](C[C@H]3[C@]4([C@H](CC[C@@]35[C@@H]2O5)C(C=C[C@H]4OC(=O)C)(C)C)C)OC1=O</smiles> is an abietane diterpenoid that is ent-abieta-2(3),13(15)-diene-16,12-olide substituted by a 1beta-acetoxy group and a beta-epoxy group across positions 8 and 14. Isolated from the leaves of Gelonium aequoreum, it exhibits moderate cytotoxicity against lung (A549), breast (MDAMB-231 and MCF7), and liver (HepG2) cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is an abietane diterpenoid, an acetate ester, an organic heteropentacyclic compound, an epoxide and a gamma-lactone.


The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)[NH2+]C1</smiles> is major species at pH 7.3. It is a sterol 3-beta-D-glucoside and a monosaccharide derivative. It derives from a hydride of a solasodine(1+).


The molecule <smiles>CCCCCC/C=C/C(=O)[O-]</smiles> is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (E)-non-2-enoic acid. The major species at pH 7.3. It is a conjugate base of an (E)-non-2-enoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC</smiles> is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of tetradecan-1-ol. It has a role as a bacterial metabolite and a fungal xenobiotic metabolite. It is a hexadecanoate ester and a wax ester. It derives from a tetradecan-1-ol.


The molecule <smiles>COCCOCCO</smiles> is a hydroxypolyether that is the monomethyl ether derivative of diethylene glycol. It has a role as a teratogenic agent and a solvent. It is a hydroxypolyether and a diether. It derives from a diethylene glycol.


The molecule <smiles>O1C=2C(=C(O)C=3OCOC3C2)C(=O)C(OC)=C1C4=CC(O)=C(O)C=C4</smiles> <smiles>O1C=2C(=C(O)C=3OCOC3C2)C(=O)C(OC)=C1C4=CC(O)=C(O)C=C4</smiles> is 5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1CC(C=C1)CCCCCC/C=C/CCCCC(=O)O</smiles> is a cyclopentenyl fatty acid composed of 6-tridecenoic acid having a 2-cyclopentenyl ring at position 13. It is a cyclopentenyl fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid.


The molecule <smiles>CC(C)[C@@H]1CC[C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)C</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a diol.


The molecule <smiles>C1C(=C(C(=O)C[C@]1(CO)O)O)O</smiles> is a member of the class of cyclohexenones that is 5-(hydroxymethyl)cyclohex-2-en-1-one carrying three additional hydroxy substituents at positions 2, 3 and 5. It is a member of cyclohexenones, an enone and a tetrol. It is a conjugate acid of a (R)-demethyl-4-deoxygadusol(1-). It derives from a hydride of an alicyclic compound.


The molecule <smiles>C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is the oxonium betaine of anthocyanidin 3,5-di-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group. It is a conjugate base of an anthocyanidin 3,5-di-O-beta-D-glucoside.


The molecule <smiles>CC/C=C\\C[C@@H]1[C@H](CCC1=O)CC(=O)[O-]</smiles> is a 5-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of jasmonic acid. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a jasmonic acid.


The molecule <smiles>N1=C2C(=C(C3=C1C=CC(=C3)OC)[NH2+]CCC[NH2+]CCCl)C=CC(=C2)Cl</smiles> <smiles>N1=C2C(=C(C3=C1C=CC(=C3)OC)[NH2+]CCC[NH2+]CCCl)C=CC(=C2)Cl</smiles> is an ammonium ion that is acridine half-mustard in which both of the secondary amino groups have been protonated. It is a conjugate acid of acridine half-mustard . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC1C(=C(NC1=O)/C=C\\2/C(=C(/C(=C/C3=N/C(=C\\C4=[NH+]C(=O)C(=C4CCC(=O)[O-])C)/C(=C3C)CCC(=O)[O-])/N2)C=C)C)C=C</smiles> is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups and protonation of the imine nitrogen of biliverdin delta; It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a linear tetrapyrrole anion and a dicarboxylic acid monoanion. It is a conjugate base of a biliverdin delta.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)N</smiles> is a fatty amide obtained from linoleic acid. It has a role as a human metabolite. It derives from a linoleic acid.


The molecule <smiles>CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)N4CCC5=CC6=C(C=C54)C7(CCN(CC7)C)CO6.Cl</smiles> is a hydrochloride that is the monohydrochloride salt of SB 224289. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It has a role as a prodrug and a serotonergic antagonist. It contains a SB 224289(1+).


The molecule <smiles>CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a dinitrotoluene in which the methyl group is ortho to one of the nitro groups and para to the other. It is the most common isomer of dinitrotoluene.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O</smiles> is A 3alpha-hydroxy steroid that is cholan-24-oic acid substituted by hydroxy groups at positions 3 and 6. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is cholic acid . It is a conjugate acid of murideoxycholate . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 6beta-hydroxy steroid .


The molecule <smiles>C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)C)CO</smiles> is a sesquiterpenoid that is solavetivone substituted by a hydroxy group at position 15. It has a role as a plant metabolite. It is a sesquiterpenoid, a spiro compound, a cyclic ketone and a primary alcohol. It derives from a solavetivone.


The molecule <smiles>CC1=C(C=C(C=C1)N)Cl</smiles> is a monochloroaniline that is p-toluidine in which one of the hydrogens that is meta to the amino group is replaced by a chlorine. It has a role as an avicide. It is a chloroaniline and a member of monochlorobenzenes. It derives from a p-toluidine.


The molecule <smiles>CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)N)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonic acid. It is a conjugate base of a primuline (acid form).


The molecule <smiles>COC1=C(C=CC(=C1)CC[NH3+])OS(=O)(=O)[O-]</smiles> is a zwitterion obtained by transfer of a proton from the sulfate to the amino group of 3-methoxytyramine sulfate; major species at pH 7.3. It is a tautomer of a 3-methoxytyramine sulfate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O</smiles> is the organosulfate oxoanion that is the conjugate base of chondroitin 4'-sulfate. It is an organosulfate oxoanion, a carboxylic acid anion and a polyanionic polymer. It is a conjugate base of a chondroitin 4'-sulfate.


The molecule <smiles>C[C@H](C(=O)[O-])O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion that is a trianion arising from deprotonation of the phosphate and carboxylic acid functions of N-acetylmuramic acid 6-phosphate. It is an organophosphate oxoanion, a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a N-acetylmuramic acid 6-phosphate.


The molecule <smiles>COC(=O)C1CC1</smiles> is a methyl ester derived from cyclopropanecarboxylic acid. It is a methyl ester and a member of cyclopropanes. It derives from a cyclopropanecarboxylic acid.


The molecule <smiles>C[C@@]1(C[C@H]([C@@]2(C[C@H](C(=O)O2)O)C3=C1C4=C(C(=CC(=C4)OC)O)C(=O)O3)OC)O</smiles> is a benzochromene that is benzo[c]chromen-6-one which is substituted by hydroxy groups at positions 1, 4 and 7, methoxy groups at positions 3 and 9, a methyl group at position 1, and a 2-carboxy-2-hydroxyethyl group at position 4, and in which the carboxy group has undergone condensation with the 4-hydroxy group to afford the corresponding spirocyclic lactone. It is active against the pathogenic bacteria Agrobacterium tumefaciens, Bacillus subtilis, Pseudomonas lachrymans, Ralstonia solanacearum, Staphylococcus hemolyticus, and Xanthomonas vesicatoria, with MIC values in the range 25-100 mug/mL. It has a role as an antifungal agent and a fungal metabolite. It is an oxaspiro compound, a benzochromene, a secondary alcohol, a tertiary alcohol and a gamma-lactone.


The molecule <smiles>C1=CC2=C(C=CC(=C2N=C1)O)[N+](=O)[O-]</smiles> is a monohydroxyquinoline in which the hydroxy group is positioned at C-8 with a nitro group trans to it at C-5. It has a role as an antimicrobial agent, an antifungal agent, a renal agent and an antiinfective agent. It is a C-nitro compound and a monohydroxyquinoline.


The molecule <smiles>C1=CC(=C(N=C1)C(=O)O)O</smiles> is a monohydroxypyridine that is picolinic acid in which the hydrogen at position 3 is replaced by a hydroxy group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of oligonucleotides. It has a role as a MALDI matrix material. It is a monohydroxypyridine and a monocarboxylic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@H]5[C@H](O4)CO[C@](O5)(C)C(=O)O)OC)O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC)OC)O)O.O</smiles> is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex It has a role as an antigen.


The molecule <smiles>COC(=O)CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O</smiles> is a carboxylic ester obtained by formal condensation of 9-(alpha-D-galactosyloxy)nonanoic acid and methanol. It is an alpha-D-galactoside, a monosaccharide derivative and a methyl ester.


The molecule <smiles>C[C@H]([C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC)OC(=O)C</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. It is an acetate ester, an epoxide, an organic heterohexacyclic compound, a methyl ester, a secondary amino compound, a tertiary amino compound and an Aspidosperma alkaloid. It derives from a hoerhammericine. It is a conjugate base of a 19-O-acetylhoerhammericine(1+).


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a purine 2'-deoxyribonucleoside 5'-triphosphate in which the 2'-deoxyribonucleoside moiety is 2'-deoxy-2-hydroxyadenosine. It is a conjugate acid of a 2-hydroxy-dATP(3-).


The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)O)O)N=[N+]=[N-]</smiles> is a beta-D-glucoside that is the 2-azidoethyl glycoside of a tetrasaccharide (Streptococcus pneumoniae serotype 3 tetrasaccharide) consisting of two beta-D-glucuronosyl-(1->4)-beta-D-glucosyl disaccharide units linked (1->3). It has a role as an antigen. It is a beta-D-glucoside, a tetrasaccharide derivative and an azide.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H](C2CC(C2)O1)C/C=C\\CCCC(=O)[O-])O</smiles> is a thromboxane anion that is the conjugate base of carbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity, a monocarboxylic acid anion, a thromboxane anion and a hydroxy fatty acid anion. It is a conjugate base of a carbocyclic thromboxane A2.


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)/C=C\\C(=O)C/C(=C1)/C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C</smiles> is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid. It is a conjugate acid of a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA(4-).


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(O)=O)c34</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(O)=O)c34</smiles> is an ergoline alkaloid comprising 6-methylergoline having additional unsaturation at the 9,10-position and a carboxy group at the 8-position. It is also related to or classified as ergoline alkaloid .


The molecule <smiles>C=1(C=CC=CC1)[C@@H]([C@@H](C(NC=2SC=C(N2)C(=O)CC)=O)N3C(N[C@@](C3=O)(C=4C=CC(=CC4)OCCO)[H])=O)C</smiles> <smiles>C=1(C=CC=CC1)[C@@H]([C@@H](C(NC=2SC=C(N2)C(=O)CC)=O)N3C(N[C@@](C3=O)(C=4C=CC(=CC4)OCCO)[H])=O)C</smiles> is A carboxamide resulting from the formal condensation of the primary amino group of 4-propanoyl-1,3-thiazol-2-amine with the carboxy group of a 3-phenylbutiyric acid which has been substituted at position 2 by a (4R)-4-[p-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl group. It is a potent, highly selective inhibitormitogen-activated protein kinase 1/2 inhibitor. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as imidazolidine-2,4-dione , 1,3-thiazoles , aromatic ketone .


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=C(C(=C1O)O)CC=C(C)C)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)/C)C</smiles> is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7, 3' and 4', a geranyl group at position 2' and a prenyl group at position 5'. Isolated from the leaves of Macaranga sampsonii, it exhibits cytotoxicity against several human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of flavonols and a pentahydroxyflavone.


The molecule <smiles>C(CN)CNCCCNCCCNCCCN</smiles> is a polyazaalkane that is the 1,5,9,13,17-pentaaza derivative of heptodecane. It has a role as a marine metabolite. It is a polyazaalkane, a primary amino compound and a secondary amino compound. It is a conjugate base of a caldopentamine(4+).


The molecule <smiles>CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Cl</smiles> is a hydrochloride obtained by combining procarbazine with one equivalent of hydrochloric acid. An antineoplastic chemotherapy drug used for treatment of Hodgkin's lymphoma. Metabolism yields azo-procarbazine and hydrogen peroxide, which results in the breaking of DNA strands. It has a role as an antineoplastic agent. It contains a procarbazine(1+).


The molecule <smiles>CC(C1CCCC1)O</smiles> is a secondary alcohol that is ethanol in which one of the hydrogens at position 1 has been replaced by a cyclopentyl group. It is a member of cyclopentanes and a secondary alcohol.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)[O-])NCC(=O)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion resulting from the removal of a total of three protons from the phosphate and carboxy groups of 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C#C/C=C\\[C@H](CCCCCCCCCCC/C=C\\CCCCCCCCC/C=C/[C@H](C#C)O)O</smiles> is an enyne that is (4E,15Z,29Z)-dotriaconta-4,15,29-triene-1,31-diyne substituted by hydroxy groups at positions 3 and 28 (the 3R,28S-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CCC(C)(C=C)O)/C)/C)C</smiles> is a diterpenoid that is linalool in which one of the terminal methyl hydrogens is substituted by a geranyl group (the 6E,10E-geoisomer) It has a role as a metabolite, a fragrance and an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor. It is a tertiary alcohol and a diterpenoid.


The molecule <smiles>C1=C[N+](=C(N=C1N)NCCCC[NH+]=C(N)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a guanidinium ion obtained by protonation of the guanidino group and cytidine ring of agmatidine. Nucleotide used in tRNA Ile2 at position 34 in Archaea. Ensures the tRNA only charges Ile and not Met.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O</smiles> is A  bile acid anion that is the conjugate base of murideoxycholic acid. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as bile acid anion .


The molecule <smiles>C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O</smiles> is a synthetic morphinane alkaloid that is morphinone in which the enone double bond has been reduced to a single bond, the hydrogen at position 14 has been replaced by a hydroxy group, and the methyl group attached to the nitrogen has been replaced by an allyl group. A specific opioid antagonist, it is used (commonly as its hydrochloride salt) to reverse the effects of opioids, both following their use of opioids during surgery and in cases of known or suspected opioid overdose. It has a role as a mu-opioid receptor antagonist, a central nervous system depressant and an antidote to opioid poisoning. It is an organic heteropentacyclic compound, a morphinane alkaloid and a tertiary alcohol. It is a conjugate base of a naloxone(1+). It derives from a hydride of a morphinan.


The molecule <smiles>CCCN1C2=C(C(=O)NC1=O)NC=N2</smiles> is xanthine bearing a propyl substituent at position 3. A bronchodilator, it is used for the symptomatic treatment of asthma and chronic obstructive pulmonary disease, and in the management of cerebrovascular insufficiency, sickle cell disease, and diabetic neuropathy. It has a role as a non-steroidal anti-inflammatory drug, a bronchodilator agent, an anti-asthmatic drug and an anti-arrhythmia drug.


The molecule <smiles>C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C(=O)C(OC)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C(=O)C(OC)(C)C)\\C)\\C</smiles> is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2,2'-dione in which both hydroxyl hydrogens are substituted by methyl groups. It is a carotenoid ether and a carotenone.


The molecule <smiles>C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Br)O)Br)Br)O)Br</smiles> is the 2',4',5',7'-tetrabromo-5-isothiocyanato derivative of fluorescein; exhibits phosphorescence with an emission maximum at ~680 nm. It is an organobromine compound, a fluorescein and an isothiocyanate.


The molecule <smiles>C(CC[C@]([C@@]1([C@]2([C@H](C[C@@]3([C@]4(CCC(C=C4C[C@H]([C@]3([C@@]2(CC1)[H])[H])O)=O)C)[H])O)C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>C(CC[C@]([C@@]1([C@]2([C@H](C[C@@]3([C@]4(CCC(C=C4C[C@H]([C@]3([C@@]2(CC1)[H])[H])O)=O)C)[H])O)C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is A steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion which is also a monocarboxylic acid anion obtained by deprotonation of the sulfo and carboxy groups of tartrazine acid. It is a monocarboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a tartrazine acid.


The molecule <smiles>N1=C2C(=C(C3=C1C=CC(=C3)OC)NCCCNCCCl)C=CC(=C2)Cl</smiles> <smiles>N1=C2C(=C(C3=C1C=CC(=C3)OC)NCCCNCCCl)C=CC(=C2)Cl</smiles> is A member of the class of aminoacridines that is acridine which is substituted by a methoxy group at position 2, chlorine at position 6, and a {3-[(2-chloroethyl)amino]propyl}amino group at position 9. It has the role of mutagen .  It is also related to or classified as organochlorine compound  . It is also related to or classified as aromatic ether , secondary amino compound , aminoacridines .


The molecule <smiles>CCCCCCC[N+](=O)[O-]</smiles> is a primary nitroalkane that is heptane substituted by a nitro group at position 1. It has a role as a human urinary metabolite. It derives from a hydride of a heptane.


The molecule <smiles>CC(=O)N[C@@H](CCCNC(=O)N)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-citrulline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-citrulline.


The molecule <smiles>C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC(=C2Cl)O)Cl</smiles> is an organochlorine compound that is the 3'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a monocarboxylic acid, a member of phenols and a secondary amino compound. It derives from a diclofenac.


The molecule <smiles>C[NH+]1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC</smiles> is the trialkylammonium ion resulting from the protonation of the amino group of thebaine. It is a conjugate acid of a thebaine.


The molecule <smiles>C[C@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CCC/C(=C\\C(=O)C=C(C)C)/C</smiles> is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4,8-dimethyl-4(Z),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid.


The molecule <smiles>O(OC(C)(C)C)C(CCCCCCCC(OC)=O)/C=C/C=C/CCCCC</smiles> <smiles>O(OC(C)(C)C)C(CCCCCCCC(OC)=O)/C=C/C=C/CCCCC</smiles> is methyl 9-butylperoxy-10,12-octadecadienoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C[C@H](CCCC1=CC=CC=C1)/C=C/CCC(=O)O[C@@H]2[C@H]([C@]3(O[C@@H]([C@]([C@@]2(O3)C(=O)O)(C(=O)O)O)C(=O)O)CCC[C@H]([C@H](C)CC4=CC=CC=C4)OC(=O)C)O</smiles> is a polyketide isolated from fungi that is a potent inhibitor of fungal and mammalian squalene synthase. It has a role as an EC 2.5.1.21 (squalene synthase) inhibitor and a fungal metabolite. It is an acetate ester, a cyclic ketal, an oxabicycloalkane, a polyketide, a tertiary alcohol and a tricarboxylic acid.


The molecule <smiles>[O-]Cl(=O)(=O)=O.[H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C</smiles> <smiles>[O-]Cl(=O)(=O)=O.[H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C</smiles> is dilC18(5) dye. It has the role of fluorochrome . It is also related to or classified as Cy5 dye  . It is also related to or classified as organic perchlorate salt .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)O)O)O)O)O</smiles> is a linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->3)- and an alpha-(1->2)- linkage. It has a role as an epitope.


The molecule <smiles>C(CO)[NH3+].[N+](=O)([O-])[O-]</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethanolamine. It has a role as a protic solvent. It is an organoammonium salt and an ionic liquid. It contains a nitrate.


The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C)O)O)C)O</smiles> is a quassinoid isolated from Simaba guianensis and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a triol, an enoate ester and a secondary alpha-hydroxy ketone. It derives from a 3-methylbut-2-enoic acid.


The molecule <smiles>CC[C@]1(CC(=O)C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O</smiles> is a phenolate anion obtained by deprotonation of 5-hydroxy group of aklaviketone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an aklaviketone.


The molecule <smiles>C/C=C\\OCC(C)CC=O</smiles> is an olefinic compound that is butanal substituted by a methyl group at position 3 and a [(1Z)-prop-1-en-1-yl]oxy group at position 4 respectively. It has a role as a metabolite. It is an aldehyde, an ether and an olefinic compound.


The molecule <smiles>C([C@H]([C@H](C(=O)O)O)OP(=O)(O)O)O</smiles> is a phosphoerythronic acid that consists of D-erythronic acid bearing an O-phospho substituent at position 3. It derives from a D-erythronic acid.


The molecule <smiles>c1c[nH][nH+]c1</smiles> <smiles>c1c[nH][nH+]c1</smiles> is pyrazolium. It is a conjugate acid of 1H-pyrazole . It is also related to or classified as monocyclic heteroarene .


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 A monocarboxylic acid anion that is the conjugate base of 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>CC\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)CCC1=O</smiles> <smiles>CC\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)CCC1=O</smiles> is A 8-{3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}octanoic acid that has 1R,2R-configuration. It is a conjugate acid of 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoate . It is also related to or classified as 8-{3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}octanoic acid  .


The molecule <smiles>CC(C)\C=C\CCCCC(=O)OCC=1C=CC(=C(C1)OC)O</smiles> <smiles>CC(C)\C=C\CCCCC(=O)OCC=1C=CC(=C(C1)OC)O</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of (6E)-8-methylnon-6-enoic acid with the benzylic hydroxy group of vanillyl alcohol. A non-pungent analogue of capsaicin with a similar biological profile. It has the role of capsaicin receptor agonist . It has the role of antioxidant . It has the role of hypoglycemic agent . It has the role of angiogenesis inhibitor . It has the role of anti-allergic agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is vanillyl alcohol .  It is also related to or classified as carboxylic ester  . It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>C[C@H](CCCC(C)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</smiles> is the 7alpha-hydroxy derivative of cholesterol. It has a role as a mouse metabolite. It is a 7alpha-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.


The molecule <smiles>[H][C@]12CC[C@H]3[C@@](C)(O)[C@]4([H])C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]3(C[C@@]1(C)O)[C@@H]2OC(C)=O</smiles> <smiles>[H][C@]12CC[C@H]3[C@@](C)(O)[C@]4([H])C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]3(C[C@@]1(C)O)[C@@H]2OC(C)=O</smiles> is A tetracyclic diterpenoid that is grayanotoxane in which the pro-R hydrogen at position 14 is substituted by an acetoxy group and in which the 3beta-, 5-, 6beta-, 10-, and 16- positions are substituted by hydroxy groups. It has the role of metabolite . It has the role of antihypertensive agent . It has the role of phytotoxin . It has the role of neuromuscular agent . It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as pentol  . It is also related to or classified as acetate ester  . It is also related to or classified as tetracyclic diterpenoid .


The molecule <smiles>CSc1nc(N)nc(N)n1</smiles> <smiles>CSc1nc(N)nc(N)n1</smiles> is 6-(methylthio)-1,3,5-triazine-2,4-diamine. Its functional parent is 2-(methylthio)-1,3,5-triazine . It is also related to or classified as methylthio-1,3,5-triazine .


The molecule <smiles>[H]C(CCCCCC)=C([H])CCCCCCCC(O)=O</smiles> <smiles>[H]C(CCCCCC)=C([H])CCCCCCCC(O)=O</smiles> is A hexadecenoic acid in which the double bond is located at position 9. It is a conjugate acid of hexadec-9-enoate . It is also related to or classified as hexadecenoic acid .


The molecule <smiles>CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)OC)O</smiles> is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methyl group at position 2 and methoxy groups at positions 6 and 7 respectively. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a member of chromones and a member of phenols. It derives from a chromone.


The molecule <smiles>CCNC(=O)CC1=CC=CC=C1</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of phenylacetic acid with the amino group of ethylamine. It has a role as a mammalian metabolite and a xenobiotic metabolite. It derives from a phenylacetic acid.


The molecule <smiles>C1[C@H](C([C@@]2(C(=C1)C)CC[C@H](C2)C(C)=O)(C)C)Br</smiles> <smiles>C1[C@H](C([C@@]2(C(=C1)C)CC[C@H](C2)C(C)=O)(C)C)Br</smiles> is A spirocyclic sesquiterpenoid that is isolated from the red alga Laurencia glandulifera. It has the role of algal metabolite .   It is also related to or classified as organobromine compound  . It is also related to or classified as sesquiterpenoid , spiro compound , methyl ketone , olefinic compound .


The molecule <smiles>OC(NCC(O)=O)CC(NCCC(O)C(O)=O)C(O)=O</smiles> <smiles>OC(NCC(O)=O)CC(NCCC(O)C(O)=O)C(O)=O</smiles> is Distichonic acid B. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[NH+]1[C@H]2CC[C@@H]1CC(=O)C2</smiles> <smiles>C[NH+]1[C@H]2CC[C@@H]1CC(=O)C2</smiles> is conjugate acid of tropinone; major species at pH 7.3. It is a conjugate acid of tropinone . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=C(C=C3)Br</smiles> is an organofluorine insecticide, an organofluorine acaricide and an organobromine compound. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It derives from a 2-(4-hydroxyphenyl)-3-methylbutyric acid.


The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A polypeptide hormone produced and secreted by the pituitary gland comprising 39 amino acid residues coupled in a linear sequence. The N-terminal 24-amino acid segment is identical in all species and contains the adrenocorticotrophic activity. Corticotropin stimulates the cortex of the adrenal gland and boosts the synthesis of corticosteroids, mainly glucocorticoids but also sex steroids (androgens). It is used in the treatment of certain neurological disorders such as infantile spasms and multiple sclerosis, and diagnostically to investigate adrenocortical insufficiency. It has the role of diagnostic agent . It is also related to or classified as polypeptide  .  It is also related to or classified as biomacromolecule  . It is also related to or classified as peptide hormone .


The molecule <smiles>[C@@]12(N(C[C@@H](C1)O)C([C@H]([C@@H](C)O)NC(=O)[C@](C[C@H]([C@@H](O)NC([C@@H]3[C@H](CCN3C([C@H]([C@@H](CC(N)=O)O)NC(=O)[C@H]([C@@H]([C@H](C4=CC=C(C=C4)O)O)O)NC2=O)=O)O)=O)O)(NC(CCCCCCCC[C@H](C[C@H](CC)C)C)=O)[H])=O)[H]</smiles> <smiles>[C@@]12(N(C[C@@H](C1)O)C([C@H]([C@@H](C)O)NC(=O)[C@](C[C@H]([C@@H](O)NC([C@@H]3[C@H](CCN3C([C@H]([C@@H](CC(N)=O)O)NC(=O)[C@H]([C@@H]([C@H](C4=CC=C(C=C4)O)O)O)NC2=O)=O)O)=O)O)(NC(CCCCCCCC[C@H](C[C@H](CC)C)C)=O)[H])=O)[H]</smiles> is an echinocandin initially isolated as a very minor bioactive fermentation product of Glarea lozoyensis (originally known as Zalerion arboricola). Subsequent random mutagenesis work and optimisation of the fermentation medium permitted the industrial production of pneumocandin B0, which is used as the starting point for the synthesis of the antifungal drug caspofungin. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as homodetic cyclic peptide , echinocandin .


The molecule <smiles>C[C@H]1[C@@H]2CCC3=C([C@]2(CCC1=O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C</smiles> is a 3-oxo steroid that is 5alpha-cholest-8-en-3-one carrying an additional methyl substituent at position 4alpha. It has a role as a human metabolite. It is a cholestanoid and a 3-oxo steroid.


The molecule <smiles>C=1(C(CCC(C1C)=O)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C</smiles> <smiles>C=1(C(CCC(C1C)=O)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of all-trans-4-oxoretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxo monocarboxylic acid anion .


The molecule <smiles>C(CC[NH3+])C[C@@H](C(=O)[O-])[NH3+]</smiles> is an optically active form of lysinium having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a lysinium(1+) and a polar amino acid zwitterion. It is a conjugate base of a L-lysinium(2+). It is a conjugate acid of a L-lysine and a L-lysine zwitterion. It is an enantiomer of a D-lysinium(1+).


The molecule <smiles>[H][C@@]12CC\C(C)=C\CC[C@@]3(C)O[C@]3([H])[C@@]1([H])OC(=O)C2=C</smiles> <smiles>[H][C@@]12CC\C(C)=C\CC[C@@]3(C)O[C@]3([H])[C@@]1([H])OC(=O)C2=C</smiles> is A sesquiterpene lactone and active principle of Feverfew (Tanacetum parthenium). It has the role of inhibitor . It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of peripheral nervous system drug . It has the role of drug allergen . It is also related to or classified as sesquiterpene lactone .


The molecule <smiles>[Na+].[Na+].[C-]#[C-]</smiles> <smiles>[Na+].[Na+].[C-]#[C-]</smiles> is the salt formed from the acetylide dianion and two sodium cations. It is also related to or classified as organic sodium salt , acetylide .


The molecule <smiles>O(C1[C@@H](OC(=O)C)C(O[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(OC)C=C4)[C@H]1O)C)[C@@H]5OC([C@@H](OC(=O)C)[C@H](O)C5O)COC(=O)C</smiles> <smiles>O(C1[C@@H](OC(=O)C)C(O[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(OC)C=C4)[C@H]1O)C)[C@@H]5OC([C@@H](OC(=O)C)[C@H](O)C5O)COC(=O)C</smiles> is 8-Prenylkaempferol 4'-methyl ether 3-[4'''-,6'''-diacetylglucosyl-(1->3)-4''-acetylrhamnoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)OS([O-])(=O)=O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])[H])C)[H])O</smiles> <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)OS([O-])(=O)=O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])[H])C)[H])O</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of glycocholic acid 7-sulfate; major species at pH 7.3. Its functional parent is tauro-alpha-muricholate(1-) . It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)C)=CC3O)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)C)=CC3O)CO</smiles> is Kaempferol-3-O-glucoside-7-O-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C=1(C(CC[C@@H](C1C)O)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C</smiles> <smiles>C=1(C(CC[C@@H](C1C)O)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C</smiles> is an all-trans-4-hydroxyretinoate that is the conjugate base of (S)-all-trans-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as all-trans-4-hydroxyretinoate  .


The molecule <smiles>CCCCC/C=C\\CC(C(CCCCCCCC(=O)[O-])O)O</smiles> is a monounsaturated fatty acid anion that is the conjugate base of 9,10-DiHOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a 9,10-DiHOME.


The molecule <smiles>[H][C@]12O[C@]1(C)[C@@H](O)C\C=C(C)\CC[C@@H]1[C@@H]2OC(=O)C1=C</smiles> <smiles>[H][C@]12O[C@]1(C)[C@@H](O)C\C=C(C)\CC[C@@H]1[C@@H]2OC(=O)C1=C</smiles> is compound 524 in Scheme 3 from pmid:30468448. Produced by the same enzyme that produces CHEBI:144560. Its functional parent is parthenolide . It is also related to or classified as germacranolide .


The molecule <smiles>CCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 9-hydroxyoctadecanoic acid and a palmitoleic acid. It is a conjugate acid of a 9-[(9Z)-hexadecenoyloxy]octadecanoate.


The molecule <smiles>C#[C-]</smiles> <smiles>C#[C-]</smiles> is the monoanion formed by loss of one proton from acetylene (ethyne). It is also related to or classified as hydrocarbyl anion .


The molecule <smiles>N1(C(O[C@@H]([C@@H]1C)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=O)C(=O)CC=3C4=C(C=CC=C4)C=CC3</smiles> <smiles>N1(C(O[C@@H]([C@@H]1C)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=O)C(=O)CC=3C4=C(C=CC=C4)C=CC3</smiles> is A member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by (naphthalen-1-yl)acetyl, methyl and 3,5-bis(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has the role of teichoic acid biosynthesis inhibitor . Its functional parent is oxazolidin-2-one .   It is also related to or classified as dicarboximide  . It is also related to or classified as carbamate ester , naphthalenes , oxazolidinone , (trifluoromethyl)benzenes .


The molecule <smiles>C=1(N(C(=NC1)C)C)[N+]([O-])=O</smiles> <smiles>C=1(N(C(=NC1)C)C)[N+]([O-])=O</smiles> is A C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl groups. An antiprotozoal drug, it has been banned by both the Government of Canada and the European Union as a livestock feed additive owing to  suspicions of it being carcinogenic. It has the role of antiparasitic agent . It has the role of antiprotozoal drug . It is also related to or classified as imidazoles , C-nitro compound .


The molecule <smiles>S1C2=NC([C@H](C[C@@H](N)CC(O[C@H](CC(=CC=CC(O[C@@H](C2)/C=C(/C=C/C(=C/CN(C)C)/C)\C)=O)C)C)=O)C)=C1</smiles> <smiles>S1C2=NC([C@H](C[C@@H](N)CC(O[C@H](CC(=CC=CC(O[C@@H](C2)/C=C(/C=C/C(=C/CN(C)C)/C)\C)=O)C)C)=O)C)=C1</smiles> is A marine macrodiolide that is isolated from the sponge Mycale hentscheli and exhibits anticancer and antiviral properties. It has the role of eukaryotic initiation factor 4F inhibitor . It has the role of antiviral agent . It has the role of antineoplastic agent . It has the role of marine metabolite . It is also related to or classified as macrodiolide , 1,3-thiazoles , primary amino compound , tertiary amino compound , olefinic compound .


The molecule <smiles>OC1=C(O)C=C2C(NC=C2C2=CNC3=CC(O)=C(O)C=C23)=C1</smiles> <smiles>OC1=C(O)C=C2C(NC=C2C2=CNC3=CC(O)=C(O)C=C23)=C1</smiles> is A hydroxyindole that is 1H-indole-5,6-diol substituted by a 5,6-dihydroxy-1H-indol-3-yl group at position 3. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as biindole alkaloid , tetrol , hydroxyindoles .


The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)[O-])O)O)O)O)O</smiles> is the organosulfate oxoanion formed by deprotonation of the sulfo groups in alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe. It is a conjugate base of an alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe.


The molecule <smiles>C\C1=C/C[C@H](O)\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1</smiles> <smiles>C\C1=C/C[C@H](O)\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1</smiles> is A heterobicyclic compound that is costunolide in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It has the role of plant metabolite . Its functional parent is costunolide . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as heterobicyclic compound , germacranolide .


The molecule <smiles>[Na+].C#[C-]</smiles> <smiles>[Na+].C#[C-]</smiles> is the salt formed from the acetylide monoanion and a single sodium cation. It is also related to or classified as organic sodium salt , acetylide .


The molecule <smiles>CC(C)(C=O)[C@@H](O)C([O-])=O</smiles> <smiles>CC(C)(C=O)[C@@H](O)C([O-])=O</smiles> is conjugate base of (R)-4-dehydropantoic acid; major species at pH 7.3. It is also related to or classified as 4-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>C=1(N(C(=NC1)COC(=O)N)C)[N+]([O-])=O</smiles> <smiles>C=1(N(C(=NC1)COC(=O)N)C)[N+]([O-])=O</smiles> is A carbamate ester that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl and (carbamoyloxy)methyl groups, respectively. An antiprotozoal agent, it is used in veterinary medicine for the treatment of histomoniasis and swine dysentery. It has the role of antiparasitic agent . It has the role of antiprotozoal drug . It is also related to or classified as carbamate ester , imidazoles , C-nitro compound .


The molecule <smiles>CN(C)C=1C=CC2=C(C1)SC=3C=C(C=CC3N2)N(C)C</smiles> <smiles>CN(C)C=1C=CC2=C(C1)SC=3C=C(C=CC3N2)N(C)C</smiles> is A member of the class of phenothiazines that is 10H-phenothiazine in which the ring hydrogens at positions 3 and 7 have been replaced by dimethylamino groups. It has the role of fluorochrome . It has the role of mouse metabolite . It has the role of bacterial xenobiotic metabolite . It has the role of rat metabolite . It is also related to or classified as aromatic amine , phenothiazines , tertiary amino compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)COP(=O)(O)O)O)O)O)O)O</smiles> is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino octasaccharide.


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12</smiles> is A purine nucleoside in which hypoxanthine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is hypoxanthine . Its functional parent is ribofuranose . It is also related to or classified as purines D-ribonucleoside  . It is also related to or classified as inosines .


The molecule <smiles>Nc1ccc(O)cc1C(=O)CC[NH3+]</smiles> <smiles>Nc1ccc(O)cc1C(=O)CC[NH3+]</smiles> is an ammonium ion that is the conjugate base of 5-hydroxykynurenamine, arising from selective protonation of the primary alkylamino function; major species at pH 7.3. It is a conjugate acid of 5-hydroxykynurenamine . It is also related to or classified as ammonium ion derivative .


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


The molecule <smiles>[C@@]12(C([C@H](CC1)C[C@H]2NC(CCN3C(=NC4=C3C=CC=C4)C5CCCCC5)=O)(C)C)C</smiles> <smiles>[C@@]12(C([C@H](CC1)C[C@H]2NC(CCN3C(=NC4=C3C=CC=C4)C5CCCCC5)=O)(C)C)C</smiles> is A member of the class of benzimidazoles that is the amide obtained by formal condensation of the carboxy group of 3-(2-cyclohexylbenzimidazol-1-yl)propanoic acid with the amino group of (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine. An inhibitor of teichoic acid biosynthesis. It has the role of teichoic acid biosynthesis inhibitor .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as benzimidazoles , bridged compound .


The molecule <smiles>N1(N=NN(C1=O)C)C=2C(=C(C=CC2)C)COC3=NN(C=C3)C=4C=CC(=CC4)Cl</smiles> <smiles>N1(N=NN(C1=O)C)C=2C(=C(C=CC2)C)COC3=NN(C=C3)C=4C=CC(=CC4)Cl</smiles> is A member of the class of tetrazoles that is 1-methyl-4-phenyltetrazole in which the phenyl group has been substituted at positions 2 and 3 by [1-(p-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl and methyl groups, respectively. A quinone outside inhibitor, it is a fungicide that can be used to control a broad range of diseases, including Septoria leaf blotch in wheat. It has the role of quinone outside inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as tetrazoles , pyrazole pesticide , monochlorobenzenes .


The molecule <smiles>C=1(C(CCC(C1C)O)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C</smiles> <smiles>C=1(C(CCC(C1C)O)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of all-trans-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C([C@]1([H])[C@]([H])([C@]([H])([C@]([H])(N2CN=C3C2=NC=NC3(CO)N)O1)O)O)O</smiles> <smiles>C([C@]1([H])[C@]([H])([C@]([H])([C@]([H])(N2CN=C3C2=NC=NC3(CO)N)O1)O)O)O</smiles> is this compound belongs to the class of organic compounds known as glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). It is also related to or classified as N-glycosyl compound  .


The molecule <smiles>C1=C(NC(=O)C(=C1[O-])CCC(=O)O)C(=O)O</smiles> is an oxo carboxylic acid anion that is the conjugate base of 5-(2'-carboxyethyl)-4,6-dihydroxypicolinic acid. It is a conjugate base of a 5-(2'-carboxyethyl)-4,6-dihydroxypicolinic acid.


The molecule <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H](C(O)(C)C)O[C@@]5(OC)CC4)CC3)C)C)C=C6CC7=C(C6=C2)CC(C)(C)OC7(C)C</smiles> <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H](C(O)(C)C)O[C@@]5(OC)CC4)CC3)C)C)C=C6CC7=C(C6=C2)CC(C)(C)OC7(C)C</smiles> is 7-methoxyshearinine P. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1[C@@H](OC=2C=3CC[C@H](OC3C=C(O)C2)C4=CC=C(O)C=C4)C(O)[C@@H](O)[C@H](O)C1</smiles> <smiles>O1[C@@H](OC=2C=3CC[C@H](OC3C=C(O)C2)C4=CC=C(O)C=C4)C(O)[C@@H](O)[C@H](O)C1</smiles> is Apigeniflavan 5-O-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


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


The molecule <smiles>CC(C)(C)NCC(O)c1cc(O)cc(O)c1</smiles> <smiles>CC(C)(C)NCC(O)c1cc(O)cc(O)c1</smiles> is A member of the class of phenylethanolamines that is catechol substituted at position 5 by a 2-(tert-butylamino)-1-hydroxyethyl group. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It has the role of sympathomimetic agent . It has the role of hypoglycemic agent . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of anti-asthmatic drug . It has the role of tocolytic agent . It is also related to or classified as phenylethanolamines , resorcinols .


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


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala via an amide linkage. It is also related to or classified as N-acetyl-beta-D-glycosaminyl glycopeptide .


The molecule <smiles>[C@@H]([C@@H](N)C)(O)C1=CC(O)=C(C=C1)O</smiles> <smiles>[C@@H]([C@@H](N)C)(O)C1=CC(O)=C(C=C1)O</smiles> is A catecholamine in which the 2-aminoethyl group is substituted with a hydroxy group at C-1 and a methyl group at C-2, with configurations 1R,2S. A metabolite of alpha-methyl-L-dopa, it is an alpha2-adrenergic agonist and acts as a topical nasal decongestant and vasoconstrictor, most often used in dentistry. It has the role of alpha-adrenergic agonist . It has the role of vasoconstrictor agent . It has the role of nasal decongestant . It is also related to or classified as catecholamine  .


The molecule <smiles>P(OC[C@@H](OC\C=C(\CC/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C)COC\C=C(\CC/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C)(=O)(OCC[NH3+])[O-]</smiles> <smiles>P(OC[C@@H](OC\C=C(\CC/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C)COC\C=C(\CC/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C)(=O)(OCC[NH3+])[O-]</smiles> is A zwitterion obtained by transfer of a proton from the phosphate to the amino group of a glycerophosphoethanolamine. Positions 1 and 2 of sn-glycero-3-phospho-ethanolamine are substituted by geranylgeranyl groups. It is also related to or classified as glycerophosphoethanolamine zwitterion .


The molecule <smiles>CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCCC(=O)[O-])O)O</smiles> is a DiHETE(1-) that is the conjugate base of 14(R),15(S)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a dihydroxyicosatetraenoate and a long-chain fatty acid anion. It is a conjugate base of a 14(R),15(S)-DiHETE.


The molecule <smiles>C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CCC(=O)O</smiles> <smiles>C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CCC(=O)O</smiles> is A tripeptide composed of three L-glutamic acid units joined by peptide linkages. It has the role of metabolite . Its functional parent is L-glutamic acid . It is also related to or classified as tripeptide  .


The molecule <smiles>COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O)c1</smiles> <smiles>COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O)c1</smiles> is A member of the class of  dihydrochalcones that is the 4'-methyl ether derivative of phloretin. It has the role of plant metabolite . Its functional parent is phloretin . It is also related to or classified as dihydrochalcones .


The molecule <smiles>C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O</smiles> <smiles>C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O</smiles> is A derivative of L-tyrosine having a methyl group at the alpha-position and an additional hydroxy group at the 3-position on the phenyl ring. It has the role of alpha-adrenergic agonist . It has the role of antihypertensive agent . It has the role of peripheral nervous system drug . It has the role of hapten . It has the role of sympatholytic agent . It is also related to or classified as L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>Cc1ccccc1[N+]([O-])=O</smiles> <smiles>Cc1ccccc1[N+]([O-])=O</smiles> is A mononitrotoluene that is toluene carrying a nitro substituent at position 2. It has the role of carcinogenic agent . It has the role of environmental contaminant . It is also related to or classified as mononitrotoluene .


The molecule <smiles>CCCCC/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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E)-nonenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3E)-nonenoyl-CoA(4-).


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=C2)COC(=O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=C2)COC(=O)C</smiles> is Scutellarein 6,4'-dimethyl ether 7-(6''-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CCC(=O)O</smiles> <smiles>C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CCC(=O)O</smiles> is A tripeptide composed of two L-glutamic acid residues and an L-arginine residue joined in sequence. Its functional parent is L-glutamic acid . Its functional parent is L-arginine . It is also related to or classified as tripeptide  .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N</smiles> is a dipeptide composed of L-alanine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-tyrosine.


The molecule <smiles>C1=C(O)C(=CC(C[C@](C(=O)O)(C)N)=C1)OC</smiles> <smiles>C1=C(O)C(=CC(C[C@](C(=O)O)(C)N)=C1)OC</smiles> is an L-tyrosine derivative in which the tyrosine skeleton is substituted with a methoxy group at C-3 of the phenyl ring and with a methyl group at the alpha carbon. It can also be regarded as a 3-O-methyl,alpha-methyl derivative of L-dopa. Its functional parent is alpha-methyl-L-dopa . It is also related to or classified as L-tyrosine derivative .


The molecule <smiles>CC1=[N+](C2=CC=CC=C2C3=C1O[C@H](C3)[C@](C)(CC/C=C(\\C)/CCC=C(C)C)O)[O-]</smiles> is an A-type aurichin that is 1,2-dihydrofuro[2,3-c]quinoline 5-oxide which is substituted at position 2 by a (6E)-10-hydroxy-2,6-dimethylundeca-2,6-dien-10-yl group and at position 4 by a methyl group (relative configuration shown). Found in the myxobacterium Stigmatella aurantiaca strain Sg a15. It has a role as a bacterial metabolite and an antibacterial agent. It is an A-type aurachin, a quinoline N-oxide, a tertiary alcohol and a furoquinoline.


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


The molecule <smiles>OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC</smiles> is A N-acylheptadecasphingosine in which the ceramide N-acyl group is specified as octadecanoyl. Its functional parent is C17 sphingosine(1+) . It is also related to or classified as N-acylheptadecasphingosine  .


The molecule <smiles>CC(=C)[C@H]1C[C@@H](C(C1)(C)C)C2=C(C3=C(C=C2O)OC4=C(C3=O)C=CC(=C4O)O)O</smiles> is a member of the class of xanthones consisting of paxanthonin in which the methoxy group at position 5 is replaced by a hydroxy group. Isolated from the roots of Hypericum roeperianum and leaves of Hypericum styphelioides, it exhibits antioxidant and antifungal activities. It has a role as a metabolite, an antifungal agent and an antioxidant. It is a member of xanthones and a polyphenol. It derives from a paxanthonin.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C=C2)C(=O)CCC3=CC=C(O)C=C3)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C=C2)C(=O)CCC3=CC=C(O)C=C3)CO</smiles> is Confusoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (9Z,12Z)-octadecadienoyl respectively. It has the role of mouse metabolite . Its functional parent is linoleic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC3=CNC4=C3C=CC=C4</smiles> <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC3=CNC4=C3C=CC=C4</smiles> is A tripeptide composed of two L-tryptophan and one L-valine residues joined by peptide linkages. Its functional parent is L-valine . Its functional parent is L-tryptophan . It is also related to or classified as tripeptide  .


The molecule <smiles>CC(=O)CC(C)(C)O</smiles> <smiles>CC(=O)CC(C)(C)O</smiles> is A beta-hydroxy ketone formed by hydroxylation of 4-methylpentan-2-one at the 4-position. It has been isolated from Achnatherum robustum. It has the role of plant metabolite . It is also related to or classified as beta-hydroxy ketone .


The molecule <smiles>N1C=CC=N1</smiles> <smiles>N1C=CC=N1</smiles> is the 1H-tautomer of pyrazole. It is a conjugate acid of pyrazol-1-ide . It is also related to or classified as pyrazole  .


The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the dianion of sedoheptulose 7-phosphate arising from deprotonation of both OH groups from the phosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C12=C(C(=CC(=C2C(C(=C(O1)C=3C=CC(=C(C3)O)O)O)=O)O)O)CC=4C5=C(C(=CC4O)O)C(C(=C(O5)C=6C=CC(=C(C6)O)O)O)=O</smiles> <smiles>C12=C(C(=CC(=C2C(C(=C(O1)C=3C=CC(=C(C3)O)O)O)=O)O)O)CC=4C5=C(C(=CC4O)O)C(C(=C(O5)C=6C=CC(=C(C6)O)O)O)=O</smiles> is 8,8"-methylene-bisquercetin. Its functional parent is quercetin . It is also related to or classified as 7-hydroxyflavonol  .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@@H]2CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N</smiles> is a synthetic analogue of vasopressin in which 3-mercaptopropionic acid replaces the cysteine residue at position 1 and D-arginine replaces the residue at position 8. An antidiuretic, it increases urine concentration and decreases urine production, and is used (usually as the trihydrate of the acetic acid salt) to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function. It has a role as a vasopressin receptor agonist, a renal agent and a diagnostic agent.


The molecule <smiles>Nc1nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(nc2c(=O)[nH]1)[N+]([O-])=O</smiles> <smiles>Nc1nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(nc2c(=O)[nH]1)[N+]([O-])=O</smiles> is guanosine substituted at the purine 8-position by a nitro group. It is also related to or classified as nitroguanosine .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)CC(OC5OC(C(O)C(O)C5O)C(O)=O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)CC(OC5OC(C(O)C(O)C5O)C(O)=O)=O</smiles> is 6-({3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1</smiles> <smiles>FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1</smiles> is pyridalyl. It is also related to or classified as dichlorobenzene  . It is also related to or classified as organochlorine insecticide , organofluorine insecticide .


The molecule <smiles>c1ccc-2c(c1)-c1cccc3cccc-2c13</smiles> <smiles>c1ccc-2c(c1)-c1cccc3cccc-2c13</smiles> is an ortho- and peri-fused polycyclic arene consisting of a naphthalene and benzene unit connected by a five-membered ring. It is also related to or classified as ortho- and peri-fused polycyclic arene .


The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H]([C@H](O)CC2)C)C)C(=CCOC(=O)C)C</smiles> <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H]([C@H](O)CC2)C)C)C(=CCOC(=O)C)C</smiles> is Carneic acid N. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>N1(C(O[C@@H]([C@@H]1C)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=O)C(=O)CCC=3C4=C(C=NC3)C=CC=C4</smiles> <smiles>N1(C(O[C@@H]([C@@H]1C)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=O)C(=O)CCC=3C4=C(C=NC3)C=CC=C4</smiles> is A member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by 3-(isoquinolin-4-yl)propanoyl, methyl and 3,5-bis(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has the role of teichoic acid biosynthesis inhibitor . Its functional parent is oxazolidin-2-one .   It is also related to or classified as dicarboximide  . It is also related to or classified as carbamate ester , isoquinolines , oxazolidinone , (trifluoromethyl)benzenes .


The molecule <smiles>COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1</smiles> <smiles>COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1</smiles> is quinacrine mustard. Its functional parent is quinacrine . It is also related to or classified as nitrogen mustard , aminoacridines .


The molecule <smiles>C[C@@H](C[NH3+])C([O-])=O</smiles> <smiles>C[C@@H](C[NH3+])C([O-])=O</smiles> is an amino acid zwitterion obtained by transder of a proton from the carboxy to the amino group of (S)-3-aminoisobutyric acid; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O</smiles> is a UDP-N-acetyl-D-galactosamine 4,6-bissulfate in which the anomeric centre of the galactosamine fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate(4-).


The molecule <smiles>C1(CCCCC1)[C@](C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O</smiles> <smiles>C1(CCCCC1)[C@](C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O</smiles> is A 4-(diethylamino)but-2-yn-1-ol yhat has S configuration. In contrast to the (R)- enantiomer, esoxybutynin exhibits essentially no anticholinergic activity. It has the role of local anaesthetic . It has the role of calcium channel blocker . It has the role of muscarinic antagonist . It is also related to or classified as 4-(diethylamino)but-2-yn-1-ol  .


The molecule <smiles>OC1CC(N=C1)C(O)=O</smiles> <smiles>OC1CC(N=C1)C(O)=O</smiles> is 1-pyrroline-3-hydroxy-5-carboxylic acid. It is a conjugate acid of 1-pyrroline-3-hydroxy-5-carboxylate . It is also related to or classified as 1-pyrrolinecarboxylic acid .


The molecule <smiles>C([C@](CC1=CC=CC=C1)(N)C)(=O)O</smiles> <smiles>C([C@](CC1=CC=CC=C1)(N)C)(=O)O</smiles> is an L-phenylalanine derivative that consists of L-phenylalanine bearing an additional methyl substituent at position 2. It is also related to or classified as L-phenylalanine derivative .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7CO)N8C=CC(=NC8=O)N)N9C=NC1=C9N=C(NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)O</smiles> is a single-stranded DNA oligonucleotide consisting of four deoxyguanosine, two deoxycytidine and eleven thymidine residues connected by 3'->5' phosphodiester linkages in the sequence C-G-T-G-C-T-G-T-T-T-T-T-T-T-T-T-G. It has a role as an epitope.


The molecule <smiles>O(C1=CC=C(CCN(C)C(=O)/C=C/C2=CC=CC=C2)C=C1)C</smiles> <smiles>O(C1=CC=C(CCN(C)C(=O)/C=C/C2=CC=CC=C2)C=C1)C</smiles> is (E)-Herclavine. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C1(CCCCC1)[C@@](C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O</smiles> <smiles>C1(CCCCC1)[C@@](C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O</smiles> is A 4-(diethylamino)but-2-yn-1-ol that has R configuration. It is responsible for virtually all of the antimuscarinic activity of (racemic) oxybutynin. It has the role of local anaesthetic . It has the role of calcium channel blocker . It has the role of cholinergic antagonist . It is also related to or classified as 4-(diethylamino)but-2-yn-1-ol  .


The molecule <smiles>C=CC#N</smiles> is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an ethenyl group. It has a role as a carcinogenic agent, an antifungal agent, a fungal metabolite, a polar aprotic solvent and a mutagen. It is an aliphatic nitrile and a volatile organic compound.


The molecule <smiles>O([C@@H]1[C@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C[C@](O)(C[C@H]1O)C(=O)O)C(=O)/C=C/C3=CC(O)=C(O)C=C3</smiles> <smiles>O([C@@H]1[C@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C[C@](O)(C[C@H]1O)C(=O)O)C(=O)/C=C/C3=CC(O)=C(O)C=C3</smiles> is 4,5-di-O-caffeoylquinic acid. It is a conjugate acid of 4,5-di-O-caffeoyl quinate . It is also related to or classified as quinic acid .


The molecule <smiles>CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C</smiles> is a member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 5. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor.


The molecule <smiles>C1(CCCCC1)C(C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O</smiles> <smiles>C1(CCCCC1)C(C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of cyclohexyl(hydroxy)phenylacetic acid with the hydroxy group of 4-(diethylamino)but-2-yn-1-ol. It is also related to or classified as tertiary alcohol  . It is also related to or classified as carboxylic ester  .  It is also related to or classified as acetylenic compound  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(N)[C@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(N)[C@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)CO</smiles> is Isorhamnetin 7-alpha-D-Glucosamine. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])C)O)[H])C</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of taurocholic acid 7-sulfate; major species at pH 7.3. Its functional parent is taurocholate . It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation consisting of cyanidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It is an anthocyanin cation and a beta-D-glucoside. It derives from a cyanidin cation.


The molecule <smiles>O=C1N([C@@](C(=O)O)(CO)[C@]([C@H]1C)(O)[C@@H](OC)C[C@H]([C@@H](O)C=CC=CCNC(=O)C([C@H](O)C(=CC=CC=CCC=2OC=NC2)C)(C)C)C)C</smiles> <smiles>O=C1N([C@@](C(=O)O)(CO)[C@]([C@H]1C)(O)[C@@H](OC)C[C@H]([C@@H](O)C=CC=CCNC(=O)C([C@H](O)C(=CC=CC=CCC=2OC=NC2)C)(C)C)C)C</smiles> is Oxazolomycin A2. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCN</smiles> <smiles>CCCCN</smiles> is A primary aliphatic amine that is butane substituted by an amino group at position 1. It is also related to or classified as primary aliphatic amine  .


The molecule <smiles>O=C(N)C(CCNC(C)C)(C1=CC=CC=C1)C=2N=CC=CC2</smiles> <smiles>O=C(N)C(CCNC(C)C)(C1=CC=CC=C1)C=2N=CC=CC2</smiles> is mono-isopropyl-disopyramide. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1CCOC1</smiles> <smiles>C1CCOC1</smiles> is A cyclic ether that is butane in which one hydrogen from each methyl group is substituted by an oxygen. It has the role of polar aprotic solvent . It is also related to or classified as volatile organic compound , oxolanes , saturated organic heteromonocyclic parent , cyclic ether .


The molecule <smiles>C([C@H](CS)N)(=O)N[C@H](C(=O)O)CS</smiles> <smiles>C([C@H](CS)N)(=O)N[C@H](C(=O)O)CS</smiles> is A dipeptide formed from two L-cysteine residues. It has the role of Mycoplasma genitalium metabolite . Its functional parent is L-cysteine . It is also related to or classified as dipeptide  .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO[N+]([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO[N+]([O-])=O)[C@@H](O)[C@H]1O</smiles> is guanosine substituted at the ribosyl 5'-position by a nitro group. It is also related to or classified as nitroguanosine .


The molecule <smiles>OC(=O)[C@]1([C@@]2([C@](C=3[C@@]4(CC2)C[C@H](C(C4)=C)CC3)(CCC1)C)[H])C</smiles> <smiles>OC(=O)[C@]1([C@@]2([C@](C=3[C@@]4(CC2)C[C@H](C(C4)=C)CC3)(CCC1)C)[H])C</smiles> is A tetracyclic diterpenoid with formula C20H28O2 which exhibits anti-inflammatory, antibacterial, antileishmanial and wound-healing properties. It has the role of antibacterial agent . It has the role of anti-inflammatory agent . It has the role of antileishmanial agent . It has the role of vulnerary . It has the role of plant metabolite . It is also related to or classified as monocarboxylic acid , ent-kaurane diterpenoid , tetracyclic diterpenoid .


The molecule <smiles>CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1</smiles> <smiles>CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1</smiles> is PD173955. It has the role of tyrosine kinase inhibitor . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as pyridopyrimidine  . It is also related to or classified as methyl sulfide  . It is also related to or classified as aryl sulfide .


The molecule <smiles>COB(OC)OC</smiles> <smiles>COB(OC)OC</smiles> is A member of the class of borate esters obtained by the formal condensation of three equivalents of methanol with boric acid. It is also related to or classified as borate esters .


The molecule <smiles>CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C2=CC=CC=C2</smiles> is an organic thiophosphate, an organothiophosphate insecticide and a pyridazinone. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 6-hydroxy-2-phenylpyridazin-3-one.


The molecule <smiles>CNC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OC)C2=NC=N1</smiles> <smiles>CNC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OC)C2=NC=N1</smiles> is A methyladenosine compound in which two methyl groups are attached to N(6) of the adenine nucleobase and O(2) of the sugar. Its functional parent is adenosine . It is also related to or classified as methyladenosine .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@H](CO)O)O[C@@H]7[C@@H](C[C@@](O[C@@H]7[C@@H](CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)O)(C(=O)O)O)O[C@@]9(C[C@H]([C@H]([C@H](O9)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)COC(=O)C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 103 lipopolysaccharide (LPS) core region.


The molecule <smiles>O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O</smiles> is A L-glucopyranuronic acid with an alpha-configuration at the anomeric position. It is also related to or classified as L-glucopyranuronic acid  .


The molecule <smiles>OCC(O)[C@H]1OC(=O)C(OS(O)(=O)=O)=C1O</smiles> <smiles>OCC(O)[C@H]1OC(=O)C(OS(O)(=O)=O)=C1O</smiles> is ascorbic acid 2-sulfate. Its functional parent is ascorbic acid . It is also related to or classified as monosaccharide sulfate , ascorbic acid derivative .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)([O-])[O-]</smiles> is a doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of beta-D-glucose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of a beta-D-glucose 6-phosphate.


The molecule <smiles>Oc1c[nH]c2ccccc12</smiles> <smiles>Oc1c[nH]c2ccccc12</smiles> is A member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 3. It is also related to or classified as heteroaryl hydroxy compound , hydroxyindoles .


The molecule <smiles>C1=C(C(=CC=2C1=NC=NC2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4)OC</smiles> <smiles>C1=C(C(=CC=2C1=NC=NC2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4)OC</smiles> is A member of the class of quinazolines that is quinazoline which is substituted by a (3-chloro-4-fluorophenyl)nitrilo group, 3-(morpholin-4-yl)propoxy group and a methoxy group at positions 4,6 and 7, respectively. An EGFR kinase inhibitor used for the treatment of non-small cell lung cancer. It has the role of antineoplastic agent . It has the role of epidermal growth factor receptor antagonist .       It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aromatic ether , quinazolines , morpholines , secondary amino compound , tertiary amino compound , monochlorobenzenes .


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is S-(9Z,12Z-octadecadienoyl)-4'-phosphopantetheine(2-). Its functional parent is linoleoyl-CoA(4-) . It is also related to or classified as S-acyl-4'-phosphopantetheine(2-)  .


The molecule <smiles>O=C(N(C=1C=CC=CC1)C2CCNCC2)C</smiles> <smiles>O=C(N(C=1C=CC=CC1)C2CCNCC2)C</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenylpiperidin-4-amine with acetic acid. It is a metabolite of acetylfentanyl. It has the role of drug metabolite . It is also related to or classified as anilide  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as acetamides .


The molecule <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A GDP-sugar having 6-deoxy-L-mannose as the sugar component. Its functional parent is GDP-L-mannose . It is also related to or classified as GDP-sugar  .


The molecule <smiles>[H][C@@]12CC[C@H](C)CN1C[C@]1([H])[C@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])C[C@@]13[H])[C@H]2C</smiles> <smiles>[H][C@@]12CC[C@H](C)CN1C[C@]1([H])[C@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])C[C@@]13[H])[C@H]2C</smiles> is cevane. It is also related to or classified as steroid  . It is also related to or classified as steroid alkaloid fundamental parent .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC5OC(C(O)C(O)C5O)C)C6OC(C(O)C(OC7OC(C(O)C(O)C7O)CO)C6O)C</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC5OC(C(O)C(O)C5O)C)C6OC(C(O)C(OC7OC(C(O)C(O)C7O)CO)C6O)C</smiles> is 3-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C(=O)CCCC(=O)O)O</smiles> is an icosanoid that is (6E,8Z,10E,14Z)-icosatetraenoic acid substituted at positions 5 and 12 by oxo and hydroxy groups respectively. It has a role as a human blood serum metabolite. It is an enone, an icosanoid, a long-chain fatty acid, an oxo fatty acid and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)OO</smiles> is a lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 9 of (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid by a hydroperoxy group (the 13S-stereoisomer). Biochemically, it is an 18-C rearrangement and primary peroxidation product of alpha-linolenic acid, an intermediate in prostaglandin and leukotriene metabolism, and the substrate of the lyase enzyme hydroperoxide dehydratase. It is a lipid hydroperoxide, a trienoic fatty acid and a hydroperoxyoctadecatrienoic acid. It derives from a (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid. It is a conjugate acid of a (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate. It is an enantiomer of a (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoic acid.


The molecule <smiles>NC(=O)[C@@H]1C[NH2+]CCN1</smiles> <smiles>NC(=O)[C@@H]1C[NH2+]CCN1</smiles> is conjugate acid of (S)-piperazine-2-carboxamide arising from selective protonation at the 4-position. It is a conjugate acid of (S)-piperazine-2-carboxamide . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC/C=C\CCCCCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC/C=C\CCCCCC</smiles> is S-(9Z-hexadecenoyl)-4'-phosphopantetheine(2-). Its functional parent is palmitoleoyl-CoA(4-) . It is also related to or classified as S-acyl-4'-phosphopantetheine(2-)  .


The molecule <smiles>NC(=[NH2+])NCCCCNC(N)=[NH2+]</smiles> <smiles>NC(=[NH2+])NCCCCNC(N)=[NH2+]</smiles> is dication of 1,4-diguanidinobutane arising from deprotonation of both guanidino groups; major species at pH 7.3. It is a conjugate acid of 1,4-diguanidinobutane . It is also related to or classified as guanidinium ion  .


The molecule <smiles>Oc1ccc(cc1)C(=O)C([O-])=O</smiles> <smiles>Oc1ccc(cc1)C(=O)C([O-])=O</smiles> is conjugate base of 4-hydroxyphenylglyoxylic acid. It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>C[C@H](CCCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (9R)-9-hydroxydecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a medium-chain fatty acid and a dihydroxy monocarboxylic acid. It derives from a (9R)-9-hydroxydecanoic acid.


The molecule <smiles>[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)OCC2=CNC(N=C2N)=O)CO)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)OCC2=CNC(N=C2N)=O)CO)O)O</smiles> is A beta-D-glucoside derived from formal condensation of the hydroxy group of 5-(hydroxymethyl)cytosine with the anomeric hydroxy group of D-glucopyranose. Its functional parent is 5-(hydroxymethyl)cytosine . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as pyrimidone , aminopyrimidine .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C(OC)C2)COC(=O)CC(O)=O</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C(OC)C2)COC(=O)CC(O)=O</smiles> is Apigenin 7-methyl ether 5-(6''-malonylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1[C@@]2([C@@](C(CC1)(C)C)(CC[C@]3([C@]2(CCC([C@@]3(CC=4C=C(C=C(C4O)O)C(O)=O)[H])=C)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@@](C(CC1)(C)C)(CC[C@]3([C@]2(CCC([C@@]3(CC=4C=C(C=C(C4O)O)C(O)=O)[H])=C)[H])C)[H])C</smiles> is meroterpenoid from Scytonema sp. cyanobacteria mutant. It is also related to or classified as organic molecular entity .


The molecule <smiles>[35SH2]</smiles> is the radioactive isotope of sulfur with relative atomic mass 34.9690322 and nuclear spin (3)/2. The longest-lived sulfur radionuclide with half-life of 87.5 days.


The molecule <smiles>C[C@H](O)[C@H]([NH3+])C([O-])=O</smiles> <smiles>C[C@H](O)[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of L-allothreonine. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)O)NC(=O)C)NC(=O)C)CO)O)O)O)O)O</smiles> is a tetrasaccharide derivative consisting of alpha-L-fucose, beta-D-galactose and two N-acetyl-alpha-D-galactosamine residues joined in sequence by (1->2), (1->3) and (1->3) glycosidic bonds. It is an amino sugar and a tetrasaccharide derivative.


The molecule <smiles>Oc1ccccc1C=N</smiles> <smiles>Oc1ccccc1C=N</smiles> is phenol with an iminomethyl substituent at the 2-position; the parent of the class of salicylaldehyde imines. It is also related to or classified as salicylaldehyde imines .


The molecule <smiles>CCNC1=CC2=C(C3=CC=CC=C31)N=C4C=CC(=[N+](CC)CC)C=C4O2.CCNC1=CC2=C(C3=CC=CC=C31)N=C4C=CC(=[N+](CC)CC)C=C4O2.[O-]S(=O)(=O)[O-]</smiles> is the sulfate salt of ethyl nile blue. It has a role as a fluorochrome. It contains an ethyl nile blue(1+).


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCCCCCC/C=C\CCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCCCCCC/C=C\CCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A hexadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of palmitoleyl-CoA. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as hexadecenoyl-CoA(4-)  .


The molecule <smiles>CNc1ccc(O)cc1</smiles> <smiles>CNc1ccc(O)cc1</smiles> is the phenol that is the N-methyl derivative of 4-aminophenol. It has the role of allergen . Its functional parent is 4-aminophenol . It is also related to or classified as phenols  .


The molecule <smiles>O1[C@@H](OC=2C3=C(OC(=CC3=O)C4=CC=CC=C4)C=C(O)C2)C(O)[C@@H](O)[C@H](O)C1</smiles> <smiles>O1[C@@H](OC=2C3=C(OC(=CC3=O)C4=CC=CC=C4)C=C(O)C2)C(O)[C@@H](O)[C@H](O)C1</smiles> is Chrysin 5-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>Nc1nc(=O)[nH]cc1CO</smiles> <smiles>Nc1nc(=O)[nH]cc1CO</smiles> is A nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a hydroxymethyl group. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is cytosine . It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as pyrimidone , aminopyrimidine , nucleobase analogue .


The molecule <smiles>CCOB(OCC)OCC</smiles> <smiles>CCOB(OCC)OCC</smiles> is A member of the class of borate esters obtained by the formal condensation of three equivalents of ethanol with boric acid. Its functional parent is ethanol . It is also related to or classified as borate esters .


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@H](CO)O)O</smiles> is a dihydropterin that is monapterin dihydrogenated at positions 7 and 8. It is a dihydropterin and a member of neopterins.


The molecule <smiles>C1C[C@H]([C@@H]2[C@H]1C(CC[C@@H]3[C@H]2C3(C)C)=C)C</smiles> <smiles>C1C[C@H]([C@@H]2[C@H]1C(CC[C@@H]3[C@H]2C3(C)C)=C)C</smiles> is sesquiterpene from Agelas clathrodes. It is also related to or classified as organic molecular entity .


The molecule <smiles>N1(C(O[C@@H]([C@@H]1C)C2=CC(=CC=C2)C(F)(F)F)=O)C(=O)NCC=3C4=C(C=NC3)C=CC=C4</smiles> <smiles>N1(C(O[C@@H]([C@@H]1C)C2=CC(=CC=C2)C(F)(F)F)=O)C(=O)NCC=3C4=C(C=NC3)C=CC=C4</smiles> is A member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by 3-(isoquinolin-4-ylmethyl)carbamoyl, methyl and 3-(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has the role of teichoic acid biosynthesis inhibitor . Its functional parent is oxazolidin-2-one .   It is also related to or classified as dicarboximide  . It is also related to or classified as carbamate ester , isoquinolines , oxazolidinone , N-acylurea , (trifluoromethyl)benzenes .


The molecule <smiles>[H]C(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1O</smiles> <smiles>[H]C(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1O</smiles> is salicylaldehyde imine with a tosyl (toluene-p-sulfonyl) group bonded to the imine N atom. It is also related to or classified as salicylaldehyde N-tosylimines .


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC/C=C\CCCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC/C=C\CCCC</smiles> is S-(9Z-tetradecenoyl)-4'-phosphopantetheine(2-). Its functional parent is (9Z)-myristoleoyl-CoA(4-) . It is also related to or classified as S-acyl-4'-phosphopantetheine(2-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O</smiles> is a 5-alkylresorcinol that is resorcinol which is substituted by a tricosyl group at position 5. It is found in wheat bran. It has a role as a plant metabolite and a bacterial metabolite.


The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](F)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@@H](F)[C@@H](O)[C@@H]1O</smiles> is 2-deoxy-2-fluoro-alpha-D-mannose. Its functional parent is alpha-D-mannose . It is also related to or classified as 2-deoxy-2-fluoro-D-mannopyranose  .


The molecule <smiles>O[C@H](CC/C=C\C/C=C\CCCC(O)=O)C/C=C\CCCCC</smiles> <smiles>O[C@H](CC/C=C\C/C=C\CCCC(O)=O)C/C=C\CCCCC</smiles> is 12R-HETrE. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(CCC(CCCC(C)C)C)=O</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(CCC(CCCC(C)C)C)=O</smiles> is S-4,8-dimethylnonanoyl-4'-phosphopantetheine(2-). Its functional parent is 4,8-dimethylnonanoyl-CoA(4-) . It is also related to or classified as S-acyl-4'-phosphopantetheine(2-)  .


The molecule <smiles>O1C([C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)C(O)[C@@H]1OC3=C(C=4O[C@@H](CC(=O)C4C(O)=C3C)C5=CC=C(OC)C=C5)C)COC(=O)C6=CC(O)=C(O)C(O)=C6</smiles> <smiles>O1C([C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)C(O)[C@@H]1OC3=C(C=4O[C@@H](CC(=O)C4C(O)=C3C)C5=CC=C(OC)C=C5)C)COC(=O)C6=CC(O)=C(O)C(O)=C6</smiles> is Matteucinol-7-O- [ 4",6"-di-O-galloyl ] -beta-D-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)C[C@H]1O</smiles> is A GDP-sugar having 3,6-dideoxy-D-galactose as the sugar component. Its functional parent is GDP-D-galactose . It is also related to or classified as GDP-sugar  .